From e069065eefadcb8b0bcfa5c47dc36042d28ec5a7 Mon Sep 17 00:00:00 2001 From: Jason Munro Date: Tue, 3 Oct 2023 17:20:37 -0700 Subject: [PATCH 1/6] Automated dependency upgrades (#851) * Update macos-latest dependencies for mp-api * Update macos-latest dependencies for mp-api * Update macos-latest dependencies for mp-api * Update ubuntu-latest dependencies for mp-api * Update ubuntu-latest dependencies for mp-api * Update ubuntu-latest dependencies for mp-api * Update windows-latest dependencies for mp-api * Update windows-latest dependencies for mp-api * Update windows-latest dependencies for mp-api --------- Co-authored-by: github-actions --- .../requirements-macos-latest_py3.10.txt | 192 ++++++++-- ...equirements-macos-latest_py3.10_extras.txt | 291 ++++++++++++--- .../requirements-macos-latest_py3.11.txt | 189 ++++++++-- ...equirements-macos-latest_py3.11_extras.txt | 288 ++++++++++++--- .../requirements-macos-latest_py3.9.txt | 204 +++++++++-- ...requirements-macos-latest_py3.9_extras.txt | 303 ++++++++++++--- .../requirements-ubuntu-latest_py3.10.txt | 192 ++++++++-- ...quirements-ubuntu-latest_py3.10_extras.txt | 332 ++++++++++++++--- .../requirements-ubuntu-latest_py3.11.txt | 189 ++++++++-- ...quirements-ubuntu-latest_py3.11_extras.txt | 329 ++++++++++++++--- .../requirements-ubuntu-latest_py3.9.txt | 204 +++++++++-- ...equirements-ubuntu-latest_py3.9_extras.txt | 344 +++++++++++++++--- .../requirements-windows-latest_py3.10.txt | 196 ++++++++-- ...uirements-windows-latest_py3.10_extras.txt | 292 ++++++++++++--- .../requirements-windows-latest_py3.11.txt | 193 ++++++++-- ...uirements-windows-latest_py3.11_extras.txt | 289 ++++++++++++--- .../requirements-windows-latest_py3.9.txt | 208 +++++++++-- ...quirements-windows-latest_py3.9_extras.txt | 304 +++++++++++++--- 18 files changed, 3864 insertions(+), 675 deletions(-) diff --git a/requirements/requirements-macos-latest_py3.10.txt b/requirements/requirements-macos-latest_py3.10.txt index 363a67ee..a44c86c4 100644 --- a/requirements/requirements-macos-latest_py3.10.txt +++ b/requirements/requirements-macos-latest_py3.10.txt @@ -4,109 +4,237 @@ # # pip-compile --output-file=requirements/requirements-macos-latest_py3.10.txt pyproject.toml # +aioitertools==0.11.0 + # via maggma +annotated-types==0.5.0 + # via pydantic +anyio==3.7.1 + # via + # fastapi + # starlette +attrs==23.1.0 + # via + # jsonschema + # referencing +bcrypt==4.0.1 + # via paramiko +blinker==1.6.2 + # via flask +boto3==1.28.59 + # via maggma +botocore==1.31.59 + # via + # boto3 + # s3transfer certifi==2023.7.22 # via requests -charset-normalizer==3.2.0 +cffi==1.16.0 + # via + # cryptography + # pynacl +charset-normalizer==3.3.0 # via requests -contourpy==1.1.0 +click==8.1.7 + # via + # flask + # mongogrant + # uvicorn +contourpy==1.1.1 # via matplotlib -cycler==0.11.0 +cryptography==41.0.4 + # via paramiko +cycler==0.12.0 # via matplotlib -emmet-core==0.67.5 +dnspython==2.4.2 + # via + # maggma + # pymongo +emmet-core==0.69.5 # via # mp-api # mp-api (pyproject.toml) -fonttools==4.42.1 +exceptiongroup==1.1.3 + # via anyio +fastapi==0.103.2 + # via maggma +flask==3.0.0 + # via mongogrant +fonttools==4.43.0 # via matplotlib future==0.18.3 # via uncertainties +h11==0.14.0 + # via uvicorn idna==3.4 - # via requests + # via + # anyio + # requests +itsdangerous==2.1.2 + # via flask +jinja2==3.1.2 + # via flask +jmespath==1.0.1 + # via + # boto3 + # botocore joblib==1.3.2 # via pymatgen +jsonschema==4.19.1 + # via maggma +jsonschema-specifications==2023.7.1 + # via jsonschema kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex -matplotlib==3.7.2 +maggma==0.57.0 + # via + # mp-api + # mp-api (pyproject.toml) +markupsafe==2.1.3 + # via + # jinja2 + # werkzeug +matplotlib==3.8.0 # via pymatgen -monty==2023.9.5 +mongogrant==0.3.3 + # via maggma +mongomock==4.1.2 + # via maggma +monty==2023.9.25 # via # emmet-core + # maggma # mp-api # mp-api (pyproject.toml) # pymatgen -mp-api==0.35.1 +mp-api==0.37.1 # via pymatgen mpmath==1.3.0 # via sympy -msgpack==1.0.5 +msgpack==1.0.7 # via + # maggma # mp-api # mp-api (pyproject.toml) networkx==3.1 # via pymatgen -numpy==1.25.2 +numpy==1.26.0 # via # contourpy + # maggma # matplotlib # pandas # pymatgen # scipy # spglib -packaging==23.1 +orjson==3.9.7 + # via maggma +packaging==23.2 # via # matplotlib + # mongomock # plotly palettable==3.3.3 # via pymatgen -pandas==2.1.0 +pandas==2.1.1 # via pymatgen -pillow==10.0.0 +paramiko==3.3.1 + # via sshtunnel +pillow==10.0.1 # via matplotlib -plotly==5.16.1 +plotly==5.17.0 # via pymatgen pybtex==0.24.0 # via # emmet-core # pymatgen -pydantic==1.10.12 - # via emmet-core +pycparser==2.21 + # via cffi +pydantic==2.4.2 + # via + # emmet-core + # fastapi + # maggma + # pydantic-settings +pydantic-core==2.10.1 + # via + # emmet-core + # pydantic +pydantic-settings==2.0.3 + # via + # emmet-core + # maggma +pydash==7.0.6 + # via maggma pymatgen==2023.9.10 # via # emmet-core # mp-api # mp-api (pyproject.toml) -pyparsing==3.0.9 +pymongo==4.5.0 + # via + # maggma + # mongogrant +pynacl==1.5.0 + # via paramiko +pyparsing==3.1.1 # via matplotlib python-dateutil==2.8.2 # via + # botocore + # maggma # matplotlib # pandas +python-dotenv==1.0.0 + # via pydantic-settings pytz==2023.3.post1 # via pandas pyyaml==6.0.1 # via pybtex +pyzmq==24.0.1 + # via maggma +referencing==0.30.2 + # via + # jsonschema + # jsonschema-specifications requests==2.31.0 # via + # mongogrant # mp-api # mp-api (pyproject.toml) # pymatgen -ruamel-yaml==0.17.32 - # via pymatgen -ruamel-yaml-clib==0.2.7 +rpds-py==0.10.3 + # via + # jsonschema + # referencing +ruamel-yaml==0.17.34 + # via + # maggma + # pymatgen +ruamel-yaml-clib==0.2.8 # via ruamel-yaml -scipy==1.11.2 +s3transfer==0.7.0 + # via boto3 +scipy==1.11.3 # via pymatgen +sentinels==1.0.0 + # via mongomock six==1.16.0 # via # latexcodec # pybtex # python-dateutil +sniffio==1.3.0 + # via anyio spglib==2.1.0 # via # emmet-core # pymatgen +sshtunnel==0.4.0 + # via maggma +starlette==0.27.0 + # via fastapi sympy==1.12 # via pymatgen tabulate==0.9.0 @@ -114,19 +242,31 @@ tabulate==0.9.0 tenacity==8.2.3 # via plotly tqdm==4.66.1 - # via pymatgen -typing-extensions==4.7.1 + # via + # maggma + # pymatgen +typing-extensions==4.8.0 # via # emmet-core + # fastapi # mp-api # mp-api (pyproject.toml) # pydantic + # pydantic-core + # pydash + # uvicorn tzdata==2023.3 # via pandas uncertainties==3.1.7 # via pymatgen -urllib3==2.0.4 - # via requests +urllib3==1.26.17 + # via + # botocore + # requests +uvicorn==0.23.2 + # via maggma +werkzeug==3.0.0 + # via flask # The following packages are considered to be unsafe in a requirements file: # setuptools diff --git a/requirements/requirements-macos-latest_py3.10_extras.txt b/requirements/requirements-macos-latest_py3.10_extras.txt index b88d7973..df15b5b5 100644 --- a/requirements/requirements-macos-latest_py3.10_extras.txt +++ b/requirements/requirements-macos-latest_py3.10_extras.txt @@ -4,23 +4,49 @@ # # pip-compile --all-extras --output-file=requirements/requirements-macos-latest_py3.10_extras.txt pyproject.toml # +aiohttp==3.8.5 + # via fsspec +aioitertools==0.11.0 + # via maggma +aiosignal==1.3.1 + # via aiohttp +annotated-types==0.5.0 + # via pydantic +anyio==3.7.1 + # via + # fastapi + # starlette appnope==0.1.3 # via ipython -arrow==1.2.3 +arrow==1.3.0 # via isoduration +ase==3.22.1 + # via + # chgnet + # matcalc + # matgl asttokens==2.4.0 # via stack-data +async-timeout==4.0.3 + # via aiohttp attrs==23.1.0 # via + # aiohttp # jsonschema # referencing backcall==0.2.0 # via ipython +bcrypt==4.0.1 + # via paramiko +blinker==1.6.2 + # via flask boltons==23.0.0 # via mpcontribs-client -boto3==1.28.44 - # via mp-api (pyproject.toml) -botocore==1.31.44 +boto3==1.28.59 + # via + # maggma + # mp-api (pyproject.toml) +botocore==1.31.59 # via # boto3 # s3transfer @@ -32,74 +58,120 @@ certifi==2023.7.22 # via # requests # sentry-sdk +cffi==1.16.0 + # via + # cryptography + # pynacl cfgv==3.4.0 # via pre-commit -charset-normalizer==3.2.0 - # via requests -contourpy==1.1.0 +charset-normalizer==3.3.0 + # via + # aiohttp + # requests +chgnet==0.2.1 + # via emmet-core +click==8.1.7 + # via + # flask + # mongogrant + # uvicorn +contourpy==1.1.1 # via matplotlib -coverage[toml]==7.3.1 +coverage[toml]==7.3.2 # via pytest-cov +cryptography==41.0.4 + # via paramiko custodian==2023.7.22 # via mp-api (pyproject.toml) -cycler==0.11.0 +cycler==0.12.0 # via matplotlib +cython==3.0.2 + # via chgnet decorator==5.1.1 # via ipython +dgl==1.1.2.post1 + # via matgl distlib==0.3.7 # via virtualenv dnspython==2.4.2 # via + # maggma # pyisemail # pymongo -emmet-core[all]==0.67.5 +emmet-core[all]==0.69.5 # via # mp-api # mp-api (pyproject.toml) exceptiongroup==1.1.3 # via + # anyio # ipython # pytest -executing==1.2.0 +executing==2.0.0 # via stack-data -filelock==3.12.3 - # via virtualenv +fastapi==0.103.2 + # via maggma +filelock==3.12.4 + # via + # torch + # virtualenv filetype==1.2.0 # via mpcontribs-client flake8==6.1.0 # via mp-api (pyproject.toml) +flask==3.0.0 + # via mongogrant flatten-dict==0.4.2 # via mpcontribs-client -fonttools==4.42.1 +fonttools==4.43.0 # via matplotlib fqdn==1.5.1 # via jsonschema +frozenlist==1.4.0 + # via + # aiohttp + # aiosignal +fsspec[http]==2023.9.2 + # via pytorch-lightning future==0.18.3 # via # matminer # uncertainties -identify==2.5.27 +h11==0.14.0 + # via uvicorn +h5py==3.9.0 + # via phonopy +identify==2.5.30 # via pre-commit idna==3.4 # via + # anyio # jsonschema # requests + # yarl inflect==7.0.0 # via robocrys iniconfig==2.0.0 # via pytest -ipython==8.15.0 +ipython==8.16.1 # via mpcontribs-client isoduration==20.11.0 # via jsonschema -jedi==0.19.0 +itsdangerous==2.1.2 + # via flask +jedi==0.19.1 # via ipython +jinja2==3.1.2 + # via + # flask + # torch jmespath==1.0.1 # via # boto3 # botocore joblib==1.3.2 # via + # matcalc # pymatgen # pymatgen-analysis-diffusion # scikit-learn @@ -109,9 +181,10 @@ jsonpointer==2.4 # via jsonschema jsonref==1.1.0 # via bravado-core -jsonschema[format]==4.19.0 +jsonschema[format]==4.19.1 # via # bravado-core + # maggma # swagger-spec-validator jsonschema-specifications==2023.7.1 # via jsonschema @@ -119,37 +192,66 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex +lightning-utilities==0.9.0 + # via + # pytorch-lightning + # torchmetrics +maggma==0.57.0 + # via + # mp-api + # mp-api (pyproject.toml) +markupsafe==2.1.3 + # via + # jinja2 + # werkzeug +matcalc[models]==0.0.3 + # via emmet-core +matgl==0.8.5 + # via emmet-core matminer==0.9.0 # via robocrys -matplotlib==3.7.2 - # via pymatgen +matplotlib==3.8.0 + # via + # ase + # phonopy + # pymatgen matplotlib-inline==0.1.6 # via ipython mccabe==0.7.0 # via flake8 +mongogrant==0.3.3 + # via maggma +mongomock==4.1.2 + # via maggma monotonic==1.6 # via bravado -monty==2023.9.5 +monty==2023.9.25 # via # custodian # emmet-core + # maggma # matminer # mp-api # mp-api (pyproject.toml) # pymatgen # robocrys -mp-api==0.35.1 +mp-api==0.37.1 # via pymatgen -mpcontribs-client==5.4.3 +mpcontribs-client==5.5.1 # via mp-api (pyproject.toml) mpmath==1.3.0 # via sympy -msgpack==1.0.5 +msgpack==1.0.7 # via # bravado # bravado-core + # maggma # mp-api # mp-api (pyproject.toml) +multidict==6.0.4 + # via + # aiohttp + # yarl mypy==1.5.1 # via mp-api (pyproject.toml) mypy-extensions==1.0.0 @@ -158,28 +260,45 @@ mypy-extensions==1.0.0 # mypy networkx==3.1 # via + # dgl # pymatgen # robocrys + # torch nodeenv==1.8.0 # via pre-commit -numpy==1.25.2 +numpy==1.26.0 # via + # ase + # chgnet # contourpy + # dgl + # h5py + # maggma # matminer # matplotlib # pandas + # phonopy # pymatgen + # pytorch-lightning # robocrys # scikit-learn # scipy # seekpath # shapely # spglib -packaging==23.1 - # via + # torchmetrics +nvidia-ml-py3==7.352.0 + # via chgnet +orjson==3.9.7 + # via maggma +packaging==23.2 + # via + # lightning-utilities # matplotlib + # mongomock # plotly # pytest + # pytorch-lightning palettable==3.3.3 # via pymatgen pandas==1.5.3 @@ -187,19 +306,23 @@ pandas==1.5.3 # matminer # mpcontribs-client # pymatgen +paramiko==3.3.1 + # via sshtunnel parso==0.8.3 # via jedi pexpect==4.8.0 # via ipython +phonopy==2.20.0 + # via matcalc pickleshare==0.7.5 # via ipython -pillow==10.0.0 +pillow==10.0.1 # via matplotlib pint==0.19.2 # via mpcontribs-client -platformdirs==3.10.0 +platformdirs==3.11.0 # via virtualenv -plotly==5.16.1 +plotly==5.17.0 # via # mpcontribs-client # pymatgen @@ -210,7 +333,9 @@ pre-commit==3.4.0 prompt-toolkit==3.0.39 # via ipython psutil==5.9.5 - # via custodian + # via + # custodian + # dgl ptyprocess==0.7.0 # via pexpect pubchempy==1.0.4 @@ -226,10 +351,25 @@ pycodestyle==2.11.0 # via # flake8 # mp-api (pyproject.toml) -pydantic==1.10.12 +pycparser==2.21 + # via cffi +pydantic==2.4.2 # via # emmet-core + # fastapi # inflect + # maggma + # pydantic-settings +pydantic-core==2.10.1 + # via + # emmet-core + # pydantic +pydantic-settings==2.0.3 + # via + # emmet-core + # maggma +pydash==7.0.6 + # via maggma pyflakes==3.1.0 # via flake8 pygments==2.16.1 @@ -238,7 +378,10 @@ pyisemail==2.0.1 # via mpcontribs-client pymatgen==2023.9.10 # via + # chgnet # emmet-core + # matcalc + # matgl # matminer # mp-api # mp-api (pyproject.toml) @@ -252,9 +395,13 @@ pymatgen-analysis-diffusion==2023.8.15 # via emmet-core pymongo==4.5.0 # via + # maggma # matminer + # mongogrant # mpcontribs-client -pyparsing==3.0.9 +pynacl==1.5.0 + # via paramiko +pyparsing==3.1.1 # via matplotlib pytest==7.4.2 # via @@ -274,8 +421,13 @@ python-dateutil==2.8.2 # botocore # bravado # bravado-core + # maggma # matplotlib # pandas +python-dotenv==1.0.0 + # via pydantic-settings +pytorch-lightning==2.0.9.post0 + # via matgl pytz==2023.3.post1 # via # bravado-core @@ -284,9 +436,13 @@ pyyaml==6.0.1 # via # bravado # bravado-core + # phonopy # pre-commit # pybtex + # pytorch-lightning # swagger-spec-validator +pyzmq==24.0.1 + # via maggma referencing==0.30.2 # via # jsonschema @@ -295,7 +451,10 @@ requests==2.31.0 # via # bravado # bravado-core + # dgl + # fsspec # matminer + # mongogrant # mp-api # mp-api (pyproject.toml) # pymatgen @@ -308,23 +467,26 @@ rfc3987==1.3.8 # via jsonschema robocrys==0.2.8 # via emmet-core -rpds-py==0.10.2 +rpds-py==0.10.3 # via # jsonschema # referencing -ruamel-yaml==0.17.32 +ruamel-yaml==0.17.34 # via # custodian + # maggma # pymatgen # robocrys -ruamel-yaml-clib==0.2.7 +ruamel-yaml-clib==0.2.8 # via ruamel-yaml -s3transfer==0.6.2 +s3transfer==0.7.0 # via boto3 -scikit-learn==1.3.0 +scikit-learn==1.3.1 # via matminer -scipy==1.11.2 +scipy==1.11.3 # via + # ase + # dgl # pymatgen # robocrys # scikit-learn @@ -332,7 +494,9 @@ seekpath==2.1.0 # via emmet-core semantic-version==2.10.0 # via mpcontribs-client -sentry-sdk==1.30.0 +sentinels==1.0.0 + # via mongomock +sentry-sdk==1.31.0 # via custodian shapely==2.0.1 # via pymatgen-analysis-alloys @@ -350,14 +514,21 @@ six==1.16.0 # pybtex # python-dateutil # rfc3339-validator +sniffio==1.3.0 + # via anyio spglib==2.1.0 # via # emmet-core + # phonopy # pymatgen # robocrys # seekpath -stack-data==0.6.2 +sshtunnel==0.4.0 + # via maggma +stack-data==0.6.3 # via ipython +starlette==0.27.0 + # via fastapi swagger-spec-validator==3.0.3 # via # bravado-core @@ -366,6 +537,7 @@ sympy==1.12 # via # matminer # pymatgen + # torch tabulate==0.9.0 # via pymatgen tenacity==8.2.3 @@ -377,49 +549,74 @@ tomli==2.0.1 # coverage # mypy # pytest +torch==2.0.1 + # via + # chgnet + # matgl + # pytorch-lightning + # torchmetrics +torchmetrics==1.2.0 + # via pytorch-lightning tqdm==4.66.1 # via + # dgl + # maggma # matminer # mpcontribs-client # pymatgen -traitlets==5.9.0 + # pytorch-lightning +traitlets==5.11.2 # via # ipython # matplotlib-inline types-pkg-resources==0.1.3 # via mp-api (pyproject.toml) -types-requests==2.31.0.2 +types-python-dateutil==2.8.19.14 + # via arrow +types-requests==2.31.0.6 # via mp-api (pyproject.toml) types-urllib3==1.26.25.14 # via types-requests -typing-extensions==4.7.1 +typing-extensions==4.8.0 # via # bravado # emmet-core - # filelock + # fastapi # inflect + # lightning-utilities # mp-api # mp-api (pyproject.toml) # mypy # pydantic + # pydantic-core + # pydash + # pytorch-lightning # swagger-spec-validator + # torch + # uvicorn ujson==5.8.0 # via mpcontribs-client uncertainties==3.1.7 # via pymatgen uri-template==1.3.0 # via jsonschema -urllib3==1.26.16 +urllib3==1.26.17 # via # botocore # requests # sentry-sdk +uvicorn==0.23.2 + # via maggma virtualenv==20.24.5 # via pre-commit -wcwidth==0.2.6 +wcwidth==0.2.8 # via prompt-toolkit webcolors==1.13 # via jsonschema +werkzeug==3.0.0 + # via flask +yarl==1.9.2 + # via aiohttp # The following packages are considered to be unsafe in a requirements file: # setuptools diff --git a/requirements/requirements-macos-latest_py3.11.txt b/requirements/requirements-macos-latest_py3.11.txt index 8c40ea9b..85352266 100644 --- a/requirements/requirements-macos-latest_py3.11.txt +++ b/requirements/requirements-macos-latest_py3.11.txt @@ -4,109 +4,235 @@ # # pip-compile --output-file=requirements/requirements-macos-latest_py3.11.txt pyproject.toml # +aioitertools==0.11.0 + # via maggma +annotated-types==0.5.0 + # via pydantic +anyio==3.7.1 + # via + # fastapi + # starlette +attrs==23.1.0 + # via + # jsonschema + # referencing +bcrypt==4.0.1 + # via paramiko +blinker==1.6.2 + # via flask +boto3==1.28.59 + # via maggma +botocore==1.31.59 + # via + # boto3 + # s3transfer certifi==2023.7.22 # via requests -charset-normalizer==3.2.0 +cffi==1.16.0 + # via + # cryptography + # pynacl +charset-normalizer==3.3.0 # via requests -contourpy==1.1.0 +click==8.1.7 + # via + # flask + # mongogrant + # uvicorn +contourpy==1.1.1 # via matplotlib -cycler==0.11.0 +cryptography==41.0.4 + # via paramiko +cycler==0.12.0 # via matplotlib -emmet-core==0.67.5 +dnspython==2.4.2 + # via + # maggma + # pymongo +emmet-core==0.69.5 # via # mp-api # mp-api (pyproject.toml) -fonttools==4.42.1 +fastapi==0.103.2 + # via maggma +flask==3.0.0 + # via mongogrant +fonttools==4.43.0 # via matplotlib future==0.18.3 # via uncertainties +h11==0.14.0 + # via uvicorn idna==3.4 - # via requests + # via + # anyio + # requests +itsdangerous==2.1.2 + # via flask +jinja2==3.1.2 + # via flask +jmespath==1.0.1 + # via + # boto3 + # botocore joblib==1.3.2 # via pymatgen +jsonschema==4.19.1 + # via maggma +jsonschema-specifications==2023.7.1 + # via jsonschema kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex -matplotlib==3.7.2 +maggma==0.57.0 + # via + # mp-api + # mp-api (pyproject.toml) +markupsafe==2.1.3 + # via + # jinja2 + # werkzeug +matplotlib==3.8.0 # via pymatgen -monty==2023.9.5 +mongogrant==0.3.3 + # via maggma +mongomock==4.1.2 + # via maggma +monty==2023.9.25 # via # emmet-core + # maggma # mp-api # mp-api (pyproject.toml) # pymatgen -mp-api==0.35.1 +mp-api==0.37.1 # via pymatgen mpmath==1.3.0 # via sympy -msgpack==1.0.5 +msgpack==1.0.7 # via + # maggma # mp-api # mp-api (pyproject.toml) networkx==3.1 # via pymatgen -numpy==1.25.2 +numpy==1.26.0 # via # contourpy + # maggma # matplotlib # pandas # pymatgen # scipy # spglib -packaging==23.1 +orjson==3.9.7 + # via maggma +packaging==23.2 # via # matplotlib + # mongomock # plotly palettable==3.3.3 # via pymatgen -pandas==2.1.0 +pandas==2.1.1 # via pymatgen -pillow==10.0.0 +paramiko==3.3.1 + # via sshtunnel +pillow==10.0.1 # via matplotlib -plotly==5.16.1 +plotly==5.17.0 # via pymatgen pybtex==0.24.0 # via # emmet-core # pymatgen -pydantic==1.10.12 - # via emmet-core +pycparser==2.21 + # via cffi +pydantic==2.4.2 + # via + # emmet-core + # fastapi + # maggma + # pydantic-settings +pydantic-core==2.10.1 + # via + # emmet-core + # pydantic +pydantic-settings==2.0.3 + # via + # emmet-core + # maggma +pydash==7.0.6 + # via maggma pymatgen==2023.9.10 # via # emmet-core # mp-api # mp-api (pyproject.toml) -pyparsing==3.0.9 +pymongo==4.5.0 + # via + # maggma + # mongogrant +pynacl==1.5.0 + # via paramiko +pyparsing==3.1.1 # via matplotlib python-dateutil==2.8.2 # via + # botocore + # maggma # matplotlib # pandas +python-dotenv==1.0.0 + # via pydantic-settings pytz==2023.3.post1 # via pandas pyyaml==6.0.1 # via pybtex +pyzmq==24.0.1 + # via maggma +referencing==0.30.2 + # via + # jsonschema + # jsonschema-specifications requests==2.31.0 # via + # mongogrant # mp-api # mp-api (pyproject.toml) # pymatgen -ruamel-yaml==0.17.32 - # via pymatgen -ruamel-yaml-clib==0.2.7 +rpds-py==0.10.3 + # via + # jsonschema + # referencing +ruamel-yaml==0.17.34 + # via + # maggma + # pymatgen +ruamel-yaml-clib==0.2.8 # via ruamel-yaml -scipy==1.11.2 +s3transfer==0.7.0 + # via boto3 +scipy==1.11.3 # via pymatgen +sentinels==1.0.0 + # via mongomock six==1.16.0 # via # latexcodec # pybtex # python-dateutil +sniffio==1.3.0 + # via anyio spglib==2.1.0 # via # emmet-core # pymatgen +sshtunnel==0.4.0 + # via maggma +starlette==0.27.0 + # via fastapi sympy==1.12 # via pymatgen tabulate==0.9.0 @@ -114,19 +240,30 @@ tabulate==0.9.0 tenacity==8.2.3 # via plotly tqdm==4.66.1 - # via pymatgen -typing-extensions==4.7.1 + # via + # maggma + # pymatgen +typing-extensions==4.8.0 # via # emmet-core + # fastapi # mp-api # mp-api (pyproject.toml) # pydantic + # pydantic-core + # pydash tzdata==2023.3 # via pandas uncertainties==3.1.7 # via pymatgen -urllib3==2.0.4 - # via requests +urllib3==1.26.17 + # via + # botocore + # requests +uvicorn==0.23.2 + # via maggma +werkzeug==3.0.0 + # via flask # The following packages are considered to be unsafe in a requirements file: # setuptools diff --git a/requirements/requirements-macos-latest_py3.11_extras.txt b/requirements/requirements-macos-latest_py3.11_extras.txt index 503cdf19..031b2dbe 100644 --- a/requirements/requirements-macos-latest_py3.11_extras.txt +++ b/requirements/requirements-macos-latest_py3.11_extras.txt @@ -4,23 +4,49 @@ # # pip-compile --all-extras --output-file=requirements/requirements-macos-latest_py3.11_extras.txt pyproject.toml # +aiohttp==3.8.5 + # via fsspec +aioitertools==0.11.0 + # via maggma +aiosignal==1.3.1 + # via aiohttp +annotated-types==0.5.0 + # via pydantic +anyio==3.7.1 + # via + # fastapi + # starlette appnope==0.1.3 # via ipython -arrow==1.2.3 +arrow==1.3.0 # via isoduration +ase==3.22.1 + # via + # chgnet + # matcalc + # matgl asttokens==2.4.0 # via stack-data +async-timeout==4.0.3 + # via aiohttp attrs==23.1.0 # via + # aiohttp # jsonschema # referencing backcall==0.2.0 # via ipython +bcrypt==4.0.1 + # via paramiko +blinker==1.6.2 + # via flask boltons==23.0.0 # via mpcontribs-client -boto3==1.28.44 - # via mp-api (pyproject.toml) -botocore==1.31.44 +boto3==1.28.59 + # via + # maggma + # mp-api (pyproject.toml) +botocore==1.31.59 # via # boto3 # s3transfer @@ -32,70 +58,115 @@ certifi==2023.7.22 # via # requests # sentry-sdk +cffi==1.16.0 + # via + # cryptography + # pynacl cfgv==3.4.0 # via pre-commit -charset-normalizer==3.2.0 - # via requests -contourpy==1.1.0 +charset-normalizer==3.3.0 + # via + # aiohttp + # requests +chgnet==0.2.1 + # via emmet-core +click==8.1.7 + # via + # flask + # mongogrant + # uvicorn +contourpy==1.1.1 # via matplotlib -coverage[toml]==7.3.1 +coverage[toml]==7.3.2 # via pytest-cov +cryptography==41.0.4 + # via paramiko custodian==2023.7.22 # via mp-api (pyproject.toml) -cycler==0.11.0 +cycler==0.12.0 # via matplotlib +cython==3.0.2 + # via chgnet decorator==5.1.1 # via ipython +dgl==1.1.2.post1 + # via matgl distlib==0.3.7 # via virtualenv dnspython==2.4.2 # via + # maggma # pyisemail # pymongo -emmet-core[all]==0.67.5 +emmet-core[all]==0.69.5 # via # mp-api # mp-api (pyproject.toml) -executing==1.2.0 +executing==2.0.0 # via stack-data -filelock==3.12.3 - # via virtualenv +fastapi==0.103.2 + # via maggma +filelock==3.12.4 + # via + # torch + # virtualenv filetype==1.2.0 # via mpcontribs-client flake8==6.1.0 # via mp-api (pyproject.toml) +flask==3.0.0 + # via mongogrant flatten-dict==0.4.2 # via mpcontribs-client -fonttools==4.42.1 +fonttools==4.43.0 # via matplotlib fqdn==1.5.1 # via jsonschema +frozenlist==1.4.0 + # via + # aiohttp + # aiosignal +fsspec[http]==2023.9.2 + # via pytorch-lightning future==0.18.3 # via # matminer # uncertainties -identify==2.5.27 +h11==0.14.0 + # via uvicorn +h5py==3.9.0 + # via phonopy +identify==2.5.30 # via pre-commit idna==3.4 # via + # anyio # jsonschema # requests + # yarl inflect==7.0.0 # via robocrys iniconfig==2.0.0 # via pytest -ipython==8.15.0 +ipython==8.16.1 # via mpcontribs-client isoduration==20.11.0 # via jsonschema -jedi==0.19.0 +itsdangerous==2.1.2 + # via flask +jedi==0.19.1 # via ipython +jinja2==3.1.2 + # via + # flask + # torch jmespath==1.0.1 # via # boto3 # botocore joblib==1.3.2 # via + # matcalc # pymatgen # pymatgen-analysis-diffusion # scikit-learn @@ -105,9 +176,10 @@ jsonpointer==2.4 # via jsonschema jsonref==1.1.0 # via bravado-core -jsonschema[format]==4.19.0 +jsonschema[format]==4.19.1 # via # bravado-core + # maggma # swagger-spec-validator jsonschema-specifications==2023.7.1 # via jsonschema @@ -115,37 +187,66 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex +lightning-utilities==0.9.0 + # via + # pytorch-lightning + # torchmetrics +maggma==0.57.0 + # via + # mp-api + # mp-api (pyproject.toml) +markupsafe==2.1.3 + # via + # jinja2 + # werkzeug +matcalc[models]==0.0.3 + # via emmet-core +matgl==0.8.5 + # via emmet-core matminer==0.9.0 # via robocrys -matplotlib==3.7.2 - # via pymatgen +matplotlib==3.8.0 + # via + # ase + # phonopy + # pymatgen matplotlib-inline==0.1.6 # via ipython mccabe==0.7.0 # via flake8 +mongogrant==0.3.3 + # via maggma +mongomock==4.1.2 + # via maggma monotonic==1.6 # via bravado -monty==2023.9.5 +monty==2023.9.25 # via # custodian # emmet-core + # maggma # matminer # mp-api # mp-api (pyproject.toml) # pymatgen # robocrys -mp-api==0.35.1 +mp-api==0.37.1 # via pymatgen -mpcontribs-client==5.4.3 +mpcontribs-client==5.5.1 # via mp-api (pyproject.toml) mpmath==1.3.0 # via sympy -msgpack==1.0.5 +msgpack==1.0.7 # via # bravado # bravado-core + # maggma # mp-api # mp-api (pyproject.toml) +multidict==6.0.4 + # via + # aiohttp + # yarl mypy==1.5.1 # via mp-api (pyproject.toml) mypy-extensions==1.0.0 @@ -154,28 +255,45 @@ mypy-extensions==1.0.0 # mypy networkx==3.1 # via + # dgl # pymatgen # robocrys + # torch nodeenv==1.8.0 # via pre-commit -numpy==1.25.2 +numpy==1.26.0 # via + # ase + # chgnet # contourpy + # dgl + # h5py + # maggma # matminer # matplotlib # pandas + # phonopy # pymatgen + # pytorch-lightning # robocrys # scikit-learn # scipy # seekpath # shapely # spglib -packaging==23.1 - # via + # torchmetrics +nvidia-ml-py3==7.352.0 + # via chgnet +orjson==3.9.7 + # via maggma +packaging==23.2 + # via + # lightning-utilities # matplotlib + # mongomock # plotly # pytest + # pytorch-lightning palettable==3.3.3 # via pymatgen pandas==1.5.3 @@ -183,19 +301,23 @@ pandas==1.5.3 # matminer # mpcontribs-client # pymatgen +paramiko==3.3.1 + # via sshtunnel parso==0.8.3 # via jedi pexpect==4.8.0 # via ipython +phonopy==2.20.0 + # via matcalc pickleshare==0.7.5 # via ipython -pillow==10.0.0 +pillow==10.0.1 # via matplotlib pint==0.19.2 # via mpcontribs-client -platformdirs==3.10.0 +platformdirs==3.11.0 # via virtualenv -plotly==5.16.1 +plotly==5.17.0 # via # mpcontribs-client # pymatgen @@ -206,7 +328,9 @@ pre-commit==3.4.0 prompt-toolkit==3.0.39 # via ipython psutil==5.9.5 - # via custodian + # via + # custodian + # dgl ptyprocess==0.7.0 # via pexpect pubchempy==1.0.4 @@ -222,10 +346,25 @@ pycodestyle==2.11.0 # via # flake8 # mp-api (pyproject.toml) -pydantic==1.10.12 +pycparser==2.21 + # via cffi +pydantic==2.4.2 # via # emmet-core + # fastapi # inflect + # maggma + # pydantic-settings +pydantic-core==2.10.1 + # via + # emmet-core + # pydantic +pydantic-settings==2.0.3 + # via + # emmet-core + # maggma +pydash==7.0.6 + # via maggma pyflakes==3.1.0 # via flake8 pygments==2.16.1 @@ -234,7 +373,10 @@ pyisemail==2.0.1 # via mpcontribs-client pymatgen==2023.9.10 # via + # chgnet # emmet-core + # matcalc + # matgl # matminer # mp-api # mp-api (pyproject.toml) @@ -248,9 +390,13 @@ pymatgen-analysis-diffusion==2023.8.15 # via emmet-core pymongo==4.5.0 # via + # maggma # matminer + # mongogrant # mpcontribs-client -pyparsing==3.0.9 +pynacl==1.5.0 + # via paramiko +pyparsing==3.1.1 # via matplotlib pytest==7.4.2 # via @@ -270,8 +416,13 @@ python-dateutil==2.8.2 # botocore # bravado # bravado-core + # maggma # matplotlib # pandas +python-dotenv==1.0.0 + # via pydantic-settings +pytorch-lightning==2.0.9.post0 + # via matgl pytz==2023.3.post1 # via # bravado-core @@ -280,9 +431,13 @@ pyyaml==6.0.1 # via # bravado # bravado-core + # phonopy # pre-commit # pybtex + # pytorch-lightning # swagger-spec-validator +pyzmq==24.0.1 + # via maggma referencing==0.30.2 # via # jsonschema @@ -291,7 +446,10 @@ requests==2.31.0 # via # bravado # bravado-core + # dgl + # fsspec # matminer + # mongogrant # mp-api # mp-api (pyproject.toml) # pymatgen @@ -304,23 +462,26 @@ rfc3987==1.3.8 # via jsonschema robocrys==0.2.8 # via emmet-core -rpds-py==0.10.2 +rpds-py==0.10.3 # via # jsonschema # referencing -ruamel-yaml==0.17.32 +ruamel-yaml==0.17.34 # via # custodian + # maggma # pymatgen # robocrys -ruamel-yaml-clib==0.2.7 +ruamel-yaml-clib==0.2.8 # via ruamel-yaml -s3transfer==0.6.2 +s3transfer==0.7.0 # via boto3 -scikit-learn==1.3.0 +scikit-learn==1.3.1 # via matminer -scipy==1.11.2 +scipy==1.11.3 # via + # ase + # dgl # pymatgen # robocrys # scikit-learn @@ -328,7 +489,9 @@ seekpath==2.1.0 # via emmet-core semantic-version==2.10.0 # via mpcontribs-client -sentry-sdk==1.30.0 +sentinels==1.0.0 + # via mongomock +sentry-sdk==1.31.0 # via custodian shapely==2.0.1 # via pymatgen-analysis-alloys @@ -346,14 +509,21 @@ six==1.16.0 # pybtex # python-dateutil # rfc3339-validator +sniffio==1.3.0 + # via anyio spglib==2.1.0 # via # emmet-core + # phonopy # pymatgen # robocrys # seekpath -stack-data==0.6.2 +sshtunnel==0.4.0 + # via maggma +stack-data==0.6.3 # via ipython +starlette==0.27.0 + # via fastapi swagger-spec-validator==3.0.3 # via # bravado-core @@ -362,54 +532,80 @@ sympy==1.12 # via # matminer # pymatgen + # torch tabulate==0.9.0 # via pymatgen tenacity==8.2.3 # via plotly threadpoolctl==3.2.0 # via scikit-learn +torch==2.0.1 + # via + # chgnet + # matgl + # pytorch-lightning + # torchmetrics +torchmetrics==1.2.0 + # via pytorch-lightning tqdm==4.66.1 # via + # dgl + # maggma # matminer # mpcontribs-client # pymatgen -traitlets==5.9.0 + # pytorch-lightning +traitlets==5.11.2 # via # ipython # matplotlib-inline types-pkg-resources==0.1.3 # via mp-api (pyproject.toml) -types-requests==2.31.0.2 +types-python-dateutil==2.8.19.14 + # via arrow +types-requests==2.31.0.6 # via mp-api (pyproject.toml) types-urllib3==1.26.25.14 # via types-requests -typing-extensions==4.7.1 +typing-extensions==4.8.0 # via # bravado # emmet-core + # fastapi # inflect + # lightning-utilities # mp-api # mp-api (pyproject.toml) # mypy # pydantic + # pydantic-core + # pydash + # pytorch-lightning # swagger-spec-validator + # torch ujson==5.8.0 # via mpcontribs-client uncertainties==3.1.7 # via pymatgen uri-template==1.3.0 # via jsonschema -urllib3==1.26.16 +urllib3==1.26.17 # via # botocore # requests # sentry-sdk +uvicorn==0.23.2 + # via maggma virtualenv==20.24.5 # via pre-commit -wcwidth==0.2.6 +wcwidth==0.2.8 # via prompt-toolkit webcolors==1.13 # via jsonschema +werkzeug==3.0.0 + # via flask +yarl==1.9.2 + # via aiohttp # The following packages are considered to be unsafe in a requirements file: # setuptools diff --git a/requirements/requirements-macos-latest_py3.9.txt b/requirements/requirements-macos-latest_py3.9.txt index 5db8df09..79ee6baf 100644 --- a/requirements/requirements-macos-latest_py3.9.txt +++ b/requirements/requirements-macos-latest_py3.9.txt @@ -4,111 +4,241 @@ # # pip-compile --output-file=requirements/requirements-macos-latest_py3.9.txt pyproject.toml # +aioitertools==0.11.0 + # via maggma +annotated-types==0.5.0 + # via pydantic +anyio==3.7.1 + # via + # fastapi + # starlette +attrs==23.1.0 + # via + # jsonschema + # referencing +bcrypt==4.0.1 + # via paramiko +blinker==1.6.2 + # via flask +boto3==1.28.59 + # via maggma +botocore==1.31.59 + # via + # boto3 + # s3transfer certifi==2023.7.22 # via requests -charset-normalizer==3.2.0 +cffi==1.16.0 + # via + # cryptography + # pynacl +charset-normalizer==3.3.0 # via requests -contourpy==1.1.0 +click==8.1.7 + # via + # flask + # mongogrant + # uvicorn +contourpy==1.1.1 # via matplotlib -cycler==0.11.0 +cryptography==41.0.4 + # via paramiko +cycler==0.12.0 # via matplotlib -emmet-core==0.67.5 +dnspython==2.4.2 + # via + # maggma + # pymongo +emmet-core==0.69.5 # via # mp-api # mp-api (pyproject.toml) -fonttools==4.42.1 +exceptiongroup==1.1.3 + # via anyio +fastapi==0.103.2 + # via maggma +flask==3.0.0 + # via mongogrant +fonttools==4.43.0 # via matplotlib future==0.18.3 # via uncertainties +h11==0.14.0 + # via uvicorn idna==3.4 - # via requests -importlib-resources==6.0.1 + # via + # anyio + # requests +importlib-metadata==6.8.0 + # via flask +importlib-resources==6.1.0 # via matplotlib +itsdangerous==2.1.2 + # via flask +jinja2==3.1.2 + # via flask +jmespath==1.0.1 + # via + # boto3 + # botocore joblib==1.3.2 # via pymatgen +jsonschema==4.19.1 + # via maggma +jsonschema-specifications==2023.7.1 + # via jsonschema kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex -matplotlib==3.7.2 +maggma==0.57.0 + # via + # mp-api + # mp-api (pyproject.toml) +markupsafe==2.1.3 + # via + # jinja2 + # werkzeug +matplotlib==3.8.0 # via pymatgen -monty==2023.9.5 +mongogrant==0.3.3 + # via maggma +mongomock==4.1.2 + # via maggma +monty==2023.9.25 # via # emmet-core + # maggma # mp-api # mp-api (pyproject.toml) # pymatgen -mp-api==0.35.1 +mp-api==0.37.1 # via pymatgen mpmath==1.3.0 # via sympy -msgpack==1.0.5 +msgpack==1.0.7 # via + # maggma # mp-api # mp-api (pyproject.toml) networkx==3.1 # via pymatgen -numpy==1.25.2 +numpy==1.26.0 # via # contourpy + # maggma # matplotlib # pandas # pymatgen # scipy # spglib -packaging==23.1 +orjson==3.9.7 + # via maggma +packaging==23.2 # via # matplotlib + # mongomock # plotly palettable==3.3.3 # via pymatgen -pandas==2.1.0 +pandas==2.1.1 # via pymatgen -pillow==10.0.0 +paramiko==3.3.1 + # via sshtunnel +pillow==10.0.1 # via matplotlib -plotly==5.16.1 +plotly==5.17.0 # via pymatgen pybtex==0.24.0 # via # emmet-core # pymatgen -pydantic==1.10.12 - # via emmet-core +pycparser==2.21 + # via cffi +pydantic==2.4.2 + # via + # emmet-core + # fastapi + # maggma + # pydantic-settings +pydantic-core==2.10.1 + # via + # emmet-core + # pydantic +pydantic-settings==2.0.3 + # via + # emmet-core + # maggma +pydash==7.0.6 + # via maggma pymatgen==2023.9.10 # via # emmet-core # mp-api # mp-api (pyproject.toml) -pyparsing==3.0.9 +pymongo==4.5.0 + # via + # maggma + # mongogrant +pynacl==1.5.0 + # via paramiko +pyparsing==3.1.1 # via matplotlib python-dateutil==2.8.2 # via + # botocore + # maggma # matplotlib # pandas +python-dotenv==1.0.0 + # via pydantic-settings pytz==2023.3.post1 # via pandas pyyaml==6.0.1 # via pybtex +pyzmq==24.0.1 + # via maggma +referencing==0.30.2 + # via + # jsonschema + # jsonschema-specifications requests==2.31.0 # via + # mongogrant # mp-api # mp-api (pyproject.toml) # pymatgen -ruamel-yaml==0.17.32 - # via pymatgen -ruamel-yaml-clib==0.2.7 +rpds-py==0.10.3 + # via + # jsonschema + # referencing +ruamel-yaml==0.17.34 + # via + # maggma + # pymatgen +ruamel-yaml-clib==0.2.8 # via ruamel-yaml -scipy==1.11.2 +s3transfer==0.7.0 + # via boto3 +scipy==1.11.3 # via pymatgen +sentinels==1.0.0 + # via mongomock six==1.16.0 # via # latexcodec # pybtex # python-dateutil +sniffio==1.3.0 + # via anyio spglib==2.1.0 # via # emmet-core # pymatgen +sshtunnel==0.4.0 + # via maggma +starlette==0.27.0 + # via fastapi sympy==1.12 # via pymatgen tabulate==0.9.0 @@ -116,21 +246,37 @@ tabulate==0.9.0 tenacity==8.2.3 # via plotly tqdm==4.66.1 - # via pymatgen -typing-extensions==4.7.1 # via + # maggma + # pymatgen +typing-extensions==4.8.0 + # via + # aioitertools # emmet-core + # fastapi # mp-api # mp-api (pyproject.toml) # pydantic + # pydantic-core + # pydash + # starlette + # uvicorn tzdata==2023.3 # via pandas uncertainties==3.1.7 # via pymatgen -urllib3==2.0.4 - # via requests -zipp==3.16.2 - # via importlib-resources +urllib3==1.26.17 + # via + # botocore + # requests +uvicorn==0.23.2 + # via maggma +werkzeug==3.0.0 + # via flask +zipp==3.17.0 + # via + # importlib-metadata + # importlib-resources # The following packages are considered to be unsafe in a requirements file: # setuptools diff --git a/requirements/requirements-macos-latest_py3.9_extras.txt b/requirements/requirements-macos-latest_py3.9_extras.txt index cd3d836e..bfb96bf5 100644 --- a/requirements/requirements-macos-latest_py3.9_extras.txt +++ b/requirements/requirements-macos-latest_py3.9_extras.txt @@ -4,23 +4,49 @@ # # pip-compile --all-extras --output-file=requirements/requirements-macos-latest_py3.9_extras.txt pyproject.toml # +aiohttp==3.8.5 + # via fsspec +aioitertools==0.11.0 + # via maggma +aiosignal==1.3.1 + # via aiohttp +annotated-types==0.5.0 + # via pydantic +anyio==3.7.1 + # via + # fastapi + # starlette appnope==0.1.3 # via ipython -arrow==1.2.3 +arrow==1.3.0 # via isoduration +ase==3.22.1 + # via + # chgnet + # matcalc + # matgl asttokens==2.4.0 # via stack-data +async-timeout==4.0.3 + # via aiohttp attrs==23.1.0 # via + # aiohttp # jsonschema # referencing backcall==0.2.0 # via ipython +bcrypt==4.0.1 + # via paramiko +blinker==1.6.2 + # via flask boltons==23.0.0 # via mpcontribs-client -boto3==1.28.44 - # via mp-api (pyproject.toml) -botocore==1.31.44 +boto3==1.28.59 + # via + # maggma + # mp-api (pyproject.toml) +botocore==1.31.59 # via # boto3 # s3transfer @@ -32,76 +58,124 @@ certifi==2023.7.22 # via # requests # sentry-sdk +cffi==1.16.0 + # via + # cryptography + # pynacl cfgv==3.4.0 # via pre-commit -charset-normalizer==3.2.0 - # via requests -contourpy==1.1.0 +charset-normalizer==3.3.0 + # via + # aiohttp + # requests +chgnet==0.2.1 + # via emmet-core +click==8.1.7 + # via + # flask + # mongogrant + # uvicorn +contourpy==1.1.1 # via matplotlib -coverage[toml]==7.3.1 +coverage[toml]==7.3.2 # via pytest-cov +cryptography==41.0.4 + # via paramiko custodian==2023.7.22 # via mp-api (pyproject.toml) -cycler==0.11.0 +cycler==0.12.0 # via matplotlib +cython==3.0.2 + # via chgnet decorator==5.1.1 # via ipython +dgl==1.1.2.post1 + # via matgl distlib==0.3.7 # via virtualenv dnspython==2.4.2 # via + # maggma # pyisemail # pymongo -emmet-core[all]==0.67.5 +emmet-core[all]==0.69.5 # via # mp-api # mp-api (pyproject.toml) exceptiongroup==1.1.3 # via + # anyio # ipython # pytest -executing==1.2.0 +executing==2.0.0 # via stack-data -filelock==3.12.3 - # via virtualenv +fastapi==0.103.2 + # via maggma +filelock==3.12.4 + # via + # torch + # virtualenv filetype==1.2.0 # via mpcontribs-client flake8==6.1.0 # via mp-api (pyproject.toml) +flask==3.0.0 + # via mongogrant flatten-dict==0.4.2 # via mpcontribs-client -fonttools==4.42.1 +fonttools==4.43.0 # via matplotlib fqdn==1.5.1 # via jsonschema +frozenlist==1.4.0 + # via + # aiohttp + # aiosignal +fsspec[http]==2023.9.2 + # via pytorch-lightning future==0.18.3 # via # matminer # uncertainties -identify==2.5.27 +h11==0.14.0 + # via uvicorn +h5py==3.9.0 + # via phonopy +identify==2.5.30 # via pre-commit idna==3.4 # via + # anyio # jsonschema # requests -importlib-resources==6.0.1 + # yarl +importlib-metadata==6.8.0 + # via flask +importlib-resources==6.1.0 # via matplotlib inflect==7.0.0 # via robocrys iniconfig==2.0.0 # via pytest -ipython==8.15.0 +ipython==8.16.1 # via mpcontribs-client isoduration==20.11.0 # via jsonschema -jedi==0.19.0 +itsdangerous==2.1.2 + # via flask +jedi==0.19.1 # via ipython +jinja2==3.1.2 + # via + # flask + # torch jmespath==1.0.1 # via # boto3 # botocore joblib==1.3.2 # via + # matcalc # pymatgen # pymatgen-analysis-diffusion # scikit-learn @@ -111,9 +185,10 @@ jsonpointer==2.4 # via jsonschema jsonref==1.1.0 # via bravado-core -jsonschema[format]==4.19.0 +jsonschema[format]==4.19.1 # via # bravado-core + # maggma # swagger-spec-validator jsonschema-specifications==2023.7.1 # via jsonschema @@ -121,37 +196,66 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex +lightning-utilities==0.9.0 + # via + # pytorch-lightning + # torchmetrics +maggma==0.57.0 + # via + # mp-api + # mp-api (pyproject.toml) +markupsafe==2.1.3 + # via + # jinja2 + # werkzeug +matcalc[models]==0.0.3 + # via emmet-core +matgl==0.8.5 + # via emmet-core matminer==0.9.0 # via robocrys -matplotlib==3.7.2 - # via pymatgen +matplotlib==3.8.0 + # via + # ase + # phonopy + # pymatgen matplotlib-inline==0.1.6 # via ipython mccabe==0.7.0 # via flake8 +mongogrant==0.3.3 + # via maggma +mongomock==4.1.2 + # via maggma monotonic==1.6 # via bravado -monty==2023.9.5 +monty==2023.9.25 # via # custodian # emmet-core + # maggma # matminer # mp-api # mp-api (pyproject.toml) # pymatgen # robocrys -mp-api==0.35.1 +mp-api==0.37.1 # via pymatgen -mpcontribs-client==5.4.3 +mpcontribs-client==5.5.1 # via mp-api (pyproject.toml) mpmath==1.3.0 # via sympy -msgpack==1.0.5 +msgpack==1.0.7 # via # bravado # bravado-core + # maggma # mp-api # mp-api (pyproject.toml) +multidict==6.0.4 + # via + # aiohttp + # yarl mypy==1.5.1 # via mp-api (pyproject.toml) mypy-extensions==1.0.0 @@ -160,28 +264,45 @@ mypy-extensions==1.0.0 # mypy networkx==3.1 # via + # dgl # pymatgen # robocrys + # torch nodeenv==1.8.0 # via pre-commit -numpy==1.25.2 +numpy==1.26.0 # via + # ase + # chgnet # contourpy + # dgl + # h5py + # maggma # matminer # matplotlib # pandas + # phonopy # pymatgen + # pytorch-lightning # robocrys # scikit-learn # scipy # seekpath # shapely # spglib -packaging==23.1 - # via + # torchmetrics +nvidia-ml-py3==7.352.0 + # via chgnet +orjson==3.9.7 + # via maggma +packaging==23.2 + # via + # lightning-utilities # matplotlib + # mongomock # plotly # pytest + # pytorch-lightning palettable==3.3.3 # via pymatgen pandas==1.5.3 @@ -189,19 +310,23 @@ pandas==1.5.3 # matminer # mpcontribs-client # pymatgen +paramiko==3.3.1 + # via sshtunnel parso==0.8.3 # via jedi pexpect==4.8.0 # via ipython +phonopy==2.20.0 + # via matcalc pickleshare==0.7.5 # via ipython -pillow==10.0.0 +pillow==10.0.1 # via matplotlib pint==0.19.2 # via mpcontribs-client -platformdirs==3.10.0 +platformdirs==3.11.0 # via virtualenv -plotly==5.16.1 +plotly==5.17.0 # via # mpcontribs-client # pymatgen @@ -212,7 +337,9 @@ pre-commit==3.4.0 prompt-toolkit==3.0.39 # via ipython psutil==5.9.5 - # via custodian + # via + # custodian + # dgl ptyprocess==0.7.0 # via pexpect pubchempy==1.0.4 @@ -228,10 +355,25 @@ pycodestyle==2.11.0 # via # flake8 # mp-api (pyproject.toml) -pydantic==1.10.12 +pycparser==2.21 + # via cffi +pydantic==2.4.2 # via # emmet-core + # fastapi # inflect + # maggma + # pydantic-settings +pydantic-core==2.10.1 + # via + # emmet-core + # pydantic +pydantic-settings==2.0.3 + # via + # emmet-core + # maggma +pydash==7.0.6 + # via maggma pyflakes==3.1.0 # via flake8 pygments==2.16.1 @@ -240,7 +382,10 @@ pyisemail==2.0.1 # via mpcontribs-client pymatgen==2023.9.10 # via + # chgnet # emmet-core + # matcalc + # matgl # matminer # mp-api # mp-api (pyproject.toml) @@ -254,9 +399,13 @@ pymatgen-analysis-diffusion==2023.8.15 # via emmet-core pymongo==4.5.0 # via + # maggma # matminer + # mongogrant # mpcontribs-client -pyparsing==3.0.9 +pynacl==1.5.0 + # via paramiko +pyparsing==3.1.1 # via matplotlib pytest==7.4.2 # via @@ -276,8 +425,13 @@ python-dateutil==2.8.2 # botocore # bravado # bravado-core + # maggma # matplotlib # pandas +python-dotenv==1.0.0 + # via pydantic-settings +pytorch-lightning==2.0.9.post0 + # via matgl pytz==2023.3.post1 # via # bravado-core @@ -286,9 +440,13 @@ pyyaml==6.0.1 # via # bravado # bravado-core + # phonopy # pre-commit # pybtex + # pytorch-lightning # swagger-spec-validator +pyzmq==24.0.1 + # via maggma referencing==0.30.2 # via # jsonschema @@ -297,7 +455,10 @@ requests==2.31.0 # via # bravado # bravado-core + # dgl + # fsspec # matminer + # mongogrant # mp-api # mp-api (pyproject.toml) # pymatgen @@ -310,23 +471,26 @@ rfc3987==1.3.8 # via jsonschema robocrys==0.2.8 # via emmet-core -rpds-py==0.10.2 +rpds-py==0.10.3 # via # jsonschema # referencing -ruamel-yaml==0.17.32 +ruamel-yaml==0.17.34 # via # custodian + # maggma # pymatgen # robocrys -ruamel-yaml-clib==0.2.7 +ruamel-yaml-clib==0.2.8 # via ruamel-yaml -s3transfer==0.6.2 +s3transfer==0.7.0 # via boto3 -scikit-learn==1.3.0 +scikit-learn==1.3.1 # via matminer -scipy==1.11.2 +scipy==1.11.3 # via + # ase + # dgl # pymatgen # robocrys # scikit-learn @@ -334,7 +498,9 @@ seekpath==2.1.0 # via emmet-core semantic-version==2.10.0 # via mpcontribs-client -sentry-sdk==1.30.0 +sentinels==1.0.0 + # via mongomock +sentry-sdk==1.31.0 # via custodian shapely==2.0.1 # via pymatgen-analysis-alloys @@ -352,14 +518,21 @@ six==1.16.0 # pybtex # python-dateutil # rfc3339-validator +sniffio==1.3.0 + # via anyio spglib==2.1.0 # via # emmet-core + # phonopy # pymatgen # robocrys # seekpath -stack-data==0.6.2 +sshtunnel==0.4.0 + # via maggma +stack-data==0.6.3 # via ipython +starlette==0.27.0 + # via fastapi swagger-spec-validator==3.0.3 # via # bravado-core @@ -368,6 +541,7 @@ sympy==1.12 # via # matminer # pymatgen + # torch tabulate==0.9.0 # via pymatgen tenacity==8.2.3 @@ -379,52 +553,81 @@ tomli==2.0.1 # coverage # mypy # pytest +torch==2.0.1 + # via + # chgnet + # matgl + # pytorch-lightning + # torchmetrics +torchmetrics==1.2.0 + # via pytorch-lightning tqdm==4.66.1 # via + # dgl + # maggma # matminer # mpcontribs-client # pymatgen -traitlets==5.9.0 + # pytorch-lightning +traitlets==5.11.2 # via # ipython # matplotlib-inline types-pkg-resources==0.1.3 # via mp-api (pyproject.toml) -types-requests==2.31.0.2 +types-python-dateutil==2.8.19.14 + # via arrow +types-requests==2.31.0.6 # via mp-api (pyproject.toml) types-urllib3==1.26.25.14 # via types-requests -typing-extensions==4.7.1 +typing-extensions==4.8.0 # via + # aioitertools # bravado # emmet-core - # filelock + # fastapi # inflect # ipython + # lightning-utilities # mp-api # mp-api (pyproject.toml) # mypy # pydantic + # pydantic-core + # pydash + # pytorch-lightning + # starlette # swagger-spec-validator + # torch + # uvicorn ujson==5.8.0 # via mpcontribs-client uncertainties==3.1.7 # via pymatgen uri-template==1.3.0 # via jsonschema -urllib3==1.26.16 +urllib3==1.26.17 # via # botocore # requests # sentry-sdk +uvicorn==0.23.2 + # via maggma virtualenv==20.24.5 # via pre-commit -wcwidth==0.2.6 +wcwidth==0.2.8 # via prompt-toolkit webcolors==1.13 # via jsonschema -zipp==3.16.2 - # via importlib-resources +werkzeug==3.0.0 + # via flask +yarl==1.9.2 + # via aiohttp +zipp==3.17.0 + # via + # importlib-metadata + # importlib-resources # The following packages are considered to be unsafe in a requirements file: # setuptools diff --git a/requirements/requirements-ubuntu-latest_py3.10.txt b/requirements/requirements-ubuntu-latest_py3.10.txt index b4b65893..cf920ea9 100644 --- a/requirements/requirements-ubuntu-latest_py3.10.txt +++ b/requirements/requirements-ubuntu-latest_py3.10.txt @@ -4,109 +4,237 @@ # # pip-compile --output-file=requirements/requirements-ubuntu-latest_py3.10.txt pyproject.toml # +aioitertools==0.11.0 + # via maggma +annotated-types==0.5.0 + # via pydantic +anyio==3.7.1 + # via + # fastapi + # starlette +attrs==23.1.0 + # via + # jsonschema + # referencing +bcrypt==4.0.1 + # via paramiko +blinker==1.6.2 + # via flask +boto3==1.28.59 + # via maggma +botocore==1.31.59 + # via + # boto3 + # s3transfer certifi==2023.7.22 # via requests -charset-normalizer==3.2.0 +cffi==1.16.0 + # via + # cryptography + # pynacl +charset-normalizer==3.3.0 # via requests -contourpy==1.1.0 +click==8.1.7 + # via + # flask + # mongogrant + # uvicorn +contourpy==1.1.1 # via matplotlib -cycler==0.11.0 +cryptography==41.0.4 + # via paramiko +cycler==0.12.0 # via matplotlib -emmet-core==0.67.5 +dnspython==2.4.2 + # via + # maggma + # pymongo +emmet-core==0.69.5 # via # mp-api # mp-api (pyproject.toml) -fonttools==4.42.1 +exceptiongroup==1.1.3 + # via anyio +fastapi==0.103.2 + # via maggma +flask==3.0.0 + # via mongogrant +fonttools==4.43.0 # via matplotlib future==0.18.3 # via uncertainties +h11==0.14.0 + # via uvicorn idna==3.4 - # via requests + # via + # anyio + # requests +itsdangerous==2.1.2 + # via flask +jinja2==3.1.2 + # via flask +jmespath==1.0.1 + # via + # boto3 + # botocore joblib==1.3.2 # via pymatgen +jsonschema==4.19.1 + # via maggma +jsonschema-specifications==2023.7.1 + # via jsonschema kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex -matplotlib==3.7.2 +maggma==0.57.0 + # via + # mp-api + # mp-api (pyproject.toml) +markupsafe==2.1.3 + # via + # jinja2 + # werkzeug +matplotlib==3.8.0 # via pymatgen -monty==2023.9.5 +mongogrant==0.3.3 + # via maggma +mongomock==4.1.2 + # via maggma +monty==2023.9.25 # via # emmet-core + # maggma # mp-api # mp-api (pyproject.toml) # pymatgen -mp-api==0.35.1 +mp-api==0.37.1 # via pymatgen mpmath==1.3.0 # via sympy -msgpack==1.0.5 +msgpack==1.0.7 # via + # maggma # mp-api # mp-api (pyproject.toml) networkx==3.1 # via pymatgen -numpy==1.25.2 +numpy==1.26.0 # via # contourpy + # maggma # matplotlib # pandas # pymatgen # scipy # spglib -packaging==23.1 +orjson==3.9.7 + # via maggma +packaging==23.2 # via # matplotlib + # mongomock # plotly palettable==3.3.3 # via pymatgen -pandas==2.1.0 +pandas==2.1.1 # via pymatgen -pillow==10.0.0 +paramiko==3.3.1 + # via sshtunnel +pillow==10.0.1 # via matplotlib -plotly==5.16.1 +plotly==5.17.0 # via pymatgen pybtex==0.24.0 # via # emmet-core # pymatgen -pydantic==1.10.12 - # via emmet-core +pycparser==2.21 + # via cffi +pydantic==2.4.2 + # via + # emmet-core + # fastapi + # maggma + # pydantic-settings +pydantic-core==2.10.1 + # via + # emmet-core + # pydantic +pydantic-settings==2.0.3 + # via + # emmet-core + # maggma +pydash==7.0.6 + # via maggma pymatgen==2023.9.10 # via # emmet-core # mp-api # mp-api (pyproject.toml) -pyparsing==3.0.9 +pymongo==4.5.0 + # via + # maggma + # mongogrant +pynacl==1.5.0 + # via paramiko +pyparsing==3.1.1 # via matplotlib python-dateutil==2.8.2 # via + # botocore + # maggma # matplotlib # pandas +python-dotenv==1.0.0 + # via pydantic-settings pytz==2023.3.post1 # via pandas pyyaml==6.0.1 # via pybtex +pyzmq==24.0.1 + # via maggma +referencing==0.30.2 + # via + # jsonschema + # jsonschema-specifications requests==2.31.0 # via + # mongogrant # mp-api # mp-api (pyproject.toml) # pymatgen -ruamel-yaml==0.17.32 - # via pymatgen -ruamel-yaml-clib==0.2.7 +rpds-py==0.10.3 + # via + # jsonschema + # referencing +ruamel-yaml==0.17.34 + # via + # maggma + # pymatgen +ruamel-yaml-clib==0.2.8 # via ruamel-yaml -scipy==1.11.2 +s3transfer==0.7.0 + # via boto3 +scipy==1.11.3 # via pymatgen +sentinels==1.0.0 + # via mongomock six==1.16.0 # via # latexcodec # pybtex # python-dateutil +sniffio==1.3.0 + # via anyio spglib==2.1.0 # via # emmet-core # pymatgen +sshtunnel==0.4.0 + # via maggma +starlette==0.27.0 + # via fastapi sympy==1.12 # via pymatgen tabulate==0.9.0 @@ -114,19 +242,31 @@ tabulate==0.9.0 tenacity==8.2.3 # via plotly tqdm==4.66.1 - # via pymatgen -typing-extensions==4.7.1 + # via + # maggma + # pymatgen +typing-extensions==4.8.0 # via # emmet-core + # fastapi # mp-api # mp-api (pyproject.toml) # pydantic + # pydantic-core + # pydash + # uvicorn tzdata==2023.3 # via pandas uncertainties==3.1.7 # via pymatgen -urllib3==2.0.4 - # via requests +urllib3==1.26.17 + # via + # botocore + # requests +uvicorn==0.23.2 + # via maggma +werkzeug==3.0.0 + # via flask # The following packages are considered to be unsafe in a requirements file: # setuptools diff --git a/requirements/requirements-ubuntu-latest_py3.10_extras.txt b/requirements/requirements-ubuntu-latest_py3.10_extras.txt index 3595f801..2de3cdc6 100644 --- a/requirements/requirements-ubuntu-latest_py3.10_extras.txt +++ b/requirements/requirements-ubuntu-latest_py3.10_extras.txt @@ -4,21 +4,47 @@ # # pip-compile --all-extras --output-file=requirements/requirements-ubuntu-latest_py3.10_extras.txt pyproject.toml # -arrow==1.2.3 +aiohttp==3.8.5 + # via fsspec +aioitertools==0.11.0 + # via maggma +aiosignal==1.3.1 + # via aiohttp +annotated-types==0.5.0 + # via pydantic +anyio==3.7.1 + # via + # fastapi + # starlette +arrow==1.3.0 # via isoduration +ase==3.22.1 + # via + # chgnet + # matcalc + # matgl asttokens==2.4.0 # via stack-data +async-timeout==4.0.3 + # via aiohttp attrs==23.1.0 # via + # aiohttp # jsonschema # referencing backcall==0.2.0 # via ipython +bcrypt==4.0.1 + # via paramiko +blinker==1.6.2 + # via flask boltons==23.0.0 # via mpcontribs-client -boto3==1.28.44 - # via mp-api (pyproject.toml) -botocore==1.31.44 +boto3==1.28.59 + # via + # maggma + # mp-api (pyproject.toml) +botocore==1.31.59 # via # boto3 # s3transfer @@ -30,74 +56,123 @@ certifi==2023.7.22 # via # requests # sentry-sdk +cffi==1.16.0 + # via + # cryptography + # pynacl cfgv==3.4.0 # via pre-commit -charset-normalizer==3.2.0 - # via requests -contourpy==1.1.0 +charset-normalizer==3.3.0 + # via + # aiohttp + # requests +chgnet==0.2.1 + # via emmet-core +click==8.1.7 + # via + # flask + # mongogrant + # uvicorn +cmake==3.27.6 + # via triton +contourpy==1.1.1 # via matplotlib -coverage[toml]==7.3.1 +coverage[toml]==7.3.2 # via pytest-cov +cryptography==41.0.4 + # via paramiko custodian==2023.7.22 # via mp-api (pyproject.toml) -cycler==0.11.0 +cycler==0.12.0 # via matplotlib +cython==3.0.2 + # via chgnet decorator==5.1.1 # via ipython +dgl==1.1.2 + # via matgl distlib==0.3.7 # via virtualenv dnspython==2.4.2 # via + # maggma # pyisemail # pymongo -emmet-core[all]==0.67.5 +emmet-core[all]==0.69.5 # via # mp-api # mp-api (pyproject.toml) exceptiongroup==1.1.3 # via + # anyio # ipython # pytest -executing==1.2.0 +executing==2.0.0 # via stack-data -filelock==3.12.3 - # via virtualenv +fastapi==0.103.2 + # via maggma +filelock==3.12.4 + # via + # torch + # triton + # virtualenv filetype==1.2.0 # via mpcontribs-client flake8==6.1.0 # via mp-api (pyproject.toml) +flask==3.0.0 + # via mongogrant flatten-dict==0.4.2 # via mpcontribs-client -fonttools==4.42.1 +fonttools==4.43.0 # via matplotlib fqdn==1.5.1 # via jsonschema +frozenlist==1.4.0 + # via + # aiohttp + # aiosignal +fsspec[http]==2023.9.2 + # via pytorch-lightning future==0.18.3 # via # matminer # uncertainties -identify==2.5.27 +h11==0.14.0 + # via uvicorn +h5py==3.9.0 + # via phonopy +identify==2.5.30 # via pre-commit idna==3.4 # via + # anyio # jsonschema # requests + # yarl inflect==7.0.0 # via robocrys iniconfig==2.0.0 # via pytest -ipython==8.15.0 +ipython==8.16.1 # via mpcontribs-client isoduration==20.11.0 # via jsonschema -jedi==0.19.0 +itsdangerous==2.1.2 + # via flask +jedi==0.19.1 # via ipython +jinja2==3.1.2 + # via + # flask + # torch jmespath==1.0.1 # via # boto3 # botocore joblib==1.3.2 # via + # matcalc # pymatgen # pymatgen-analysis-diffusion # scikit-learn @@ -107,9 +182,10 @@ jsonpointer==2.4 # via jsonschema jsonref==1.1.0 # via bravado-core -jsonschema[format]==4.19.0 +jsonschema[format]==4.19.1 # via # bravado-core + # maggma # swagger-spec-validator jsonschema-specifications==2023.7.1 # via jsonschema @@ -117,37 +193,68 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex +lightning-utilities==0.9.0 + # via + # pytorch-lightning + # torchmetrics +lit==17.0.2 + # via triton +maggma==0.57.0 + # via + # mp-api + # mp-api (pyproject.toml) +markupsafe==2.1.3 + # via + # jinja2 + # werkzeug +matcalc[models]==0.0.3 + # via emmet-core +matgl==0.8.5 + # via emmet-core matminer==0.9.0 # via robocrys -matplotlib==3.7.2 - # via pymatgen +matplotlib==3.8.0 + # via + # ase + # phonopy + # pymatgen matplotlib-inline==0.1.6 # via ipython mccabe==0.7.0 # via flake8 +mongogrant==0.3.3 + # via maggma +mongomock==4.1.2 + # via maggma monotonic==1.6 # via bravado -monty==2023.9.5 +monty==2023.9.25 # via # custodian # emmet-core + # maggma # matminer # mp-api # mp-api (pyproject.toml) # pymatgen # robocrys -mp-api==0.35.1 +mp-api==0.37.1 # via pymatgen -mpcontribs-client==5.4.3 +mpcontribs-client==5.5.1 # via mp-api (pyproject.toml) mpmath==1.3.0 # via sympy -msgpack==1.0.5 +msgpack==1.0.7 # via # bravado # bravado-core + # maggma # mp-api # mp-api (pyproject.toml) +multidict==6.0.4 + # via + # aiohttp + # yarl mypy==1.5.1 # via mp-api (pyproject.toml) mypy-extensions==1.0.0 @@ -156,28 +263,70 @@ mypy-extensions==1.0.0 # mypy networkx==3.1 # via + # dgl # pymatgen # robocrys + # torch nodeenv==1.8.0 # via pre-commit -numpy==1.25.2 +numpy==1.26.0 # via + # ase + # chgnet # contourpy + # dgl + # h5py + # maggma # matminer # matplotlib # pandas + # phonopy # pymatgen + # pytorch-lightning # robocrys # scikit-learn # scipy # seekpath # shapely # spglib -packaging==23.1 - # via + # torchmetrics +nvidia-cublas-cu11==11.10.3.66 + # via + # nvidia-cudnn-cu11 + # nvidia-cusolver-cu11 + # torch +nvidia-cuda-cupti-cu11==11.7.101 + # via torch +nvidia-cuda-nvrtc-cu11==11.7.99 + # via torch +nvidia-cuda-runtime-cu11==11.7.99 + # via torch +nvidia-cudnn-cu11==8.5.0.96 + # via torch +nvidia-cufft-cu11==10.9.0.58 + # via torch +nvidia-curand-cu11==10.2.10.91 + # via torch +nvidia-cusolver-cu11==11.4.0.1 + # via torch +nvidia-cusparse-cu11==11.7.4.91 + # via torch +nvidia-ml-py3==7.352.0 + # via chgnet +nvidia-nccl-cu11==2.14.3 + # via torch +nvidia-nvtx-cu11==11.7.91 + # via torch +orjson==3.9.7 + # via maggma +packaging==23.2 + # via + # lightning-utilities # matplotlib + # mongomock # plotly # pytest + # pytorch-lightning palettable==3.3.3 # via pymatgen pandas==1.5.3 @@ -185,19 +334,23 @@ pandas==1.5.3 # matminer # mpcontribs-client # pymatgen +paramiko==3.3.1 + # via sshtunnel parso==0.8.3 # via jedi pexpect==4.8.0 # via ipython +phonopy==2.20.0 + # via matcalc pickleshare==0.7.5 # via ipython -pillow==10.0.0 +pillow==10.0.1 # via matplotlib pint==0.19.2 # via mpcontribs-client -platformdirs==3.10.0 +platformdirs==3.11.0 # via virtualenv -plotly==5.16.1 +plotly==5.17.0 # via # mpcontribs-client # pymatgen @@ -208,7 +361,9 @@ pre-commit==3.4.0 prompt-toolkit==3.0.39 # via ipython psutil==5.9.5 - # via custodian + # via + # custodian + # dgl ptyprocess==0.7.0 # via pexpect pubchempy==1.0.4 @@ -224,10 +379,25 @@ pycodestyle==2.11.0 # via # flake8 # mp-api (pyproject.toml) -pydantic==1.10.12 +pycparser==2.21 + # via cffi +pydantic==2.4.2 # via # emmet-core + # fastapi # inflect + # maggma + # pydantic-settings +pydantic-core==2.10.1 + # via + # emmet-core + # pydantic +pydantic-settings==2.0.3 + # via + # emmet-core + # maggma +pydash==7.0.6 + # via maggma pyflakes==3.1.0 # via flake8 pygments==2.16.1 @@ -236,7 +406,10 @@ pyisemail==2.0.1 # via mpcontribs-client pymatgen==2023.9.10 # via + # chgnet # emmet-core + # matcalc + # matgl # matminer # mp-api # mp-api (pyproject.toml) @@ -250,9 +423,13 @@ pymatgen-analysis-diffusion==2023.8.15 # via emmet-core pymongo==4.5.0 # via + # maggma # matminer + # mongogrant # mpcontribs-client -pyparsing==3.0.9 +pynacl==1.5.0 + # via paramiko +pyparsing==3.1.1 # via matplotlib pytest==7.4.2 # via @@ -272,8 +449,13 @@ python-dateutil==2.8.2 # botocore # bravado # bravado-core + # maggma # matplotlib # pandas +python-dotenv==1.0.0 + # via pydantic-settings +pytorch-lightning==2.0.9.post0 + # via matgl pytz==2023.3.post1 # via # bravado-core @@ -282,9 +464,13 @@ pyyaml==6.0.1 # via # bravado # bravado-core + # phonopy # pre-commit # pybtex + # pytorch-lightning # swagger-spec-validator +pyzmq==24.0.1 + # via maggma referencing==0.30.2 # via # jsonschema @@ -293,7 +479,10 @@ requests==2.31.0 # via # bravado # bravado-core + # dgl + # fsspec # matminer + # mongogrant # mp-api # mp-api (pyproject.toml) # pymatgen @@ -306,23 +495,26 @@ rfc3987==1.3.8 # via jsonschema robocrys==0.2.8 # via emmet-core -rpds-py==0.10.2 +rpds-py==0.10.3 # via # jsonschema # referencing -ruamel-yaml==0.17.32 +ruamel-yaml==0.17.34 # via # custodian + # maggma # pymatgen # robocrys -ruamel-yaml-clib==0.2.7 +ruamel-yaml-clib==0.2.8 # via ruamel-yaml -s3transfer==0.6.2 +s3transfer==0.7.0 # via boto3 -scikit-learn==1.3.0 +scikit-learn==1.3.1 # via matminer -scipy==1.11.2 +scipy==1.11.3 # via + # ase + # dgl # pymatgen # robocrys # scikit-learn @@ -330,7 +522,9 @@ seekpath==2.1.0 # via emmet-core semantic-version==2.10.0 # via mpcontribs-client -sentry-sdk==1.30.0 +sentinels==1.0.0 + # via mongomock +sentry-sdk==1.31.0 # via custodian shapely==2.0.1 # via pymatgen-analysis-alloys @@ -348,14 +542,21 @@ six==1.16.0 # pybtex # python-dateutil # rfc3339-validator +sniffio==1.3.0 + # via anyio spglib==2.1.0 # via # emmet-core + # phonopy # pymatgen # robocrys # seekpath -stack-data==0.6.2 +sshtunnel==0.4.0 + # via maggma +stack-data==0.6.3 # via ipython +starlette==0.27.0 + # via fastapi swagger-spec-validator==3.0.3 # via # bravado-core @@ -364,6 +565,7 @@ sympy==1.12 # via # matminer # pymatgen + # torch tabulate==0.9.0 # via pymatgen tenacity==8.2.3 @@ -375,49 +577,85 @@ tomli==2.0.1 # coverage # mypy # pytest +torch==2.0.1 + # via + # chgnet + # matgl + # pytorch-lightning + # torchmetrics + # triton +torchmetrics==1.2.0 + # via pytorch-lightning tqdm==4.66.1 # via + # dgl + # maggma # matminer # mpcontribs-client # pymatgen -traitlets==5.9.0 + # pytorch-lightning +traitlets==5.11.2 # via # ipython # matplotlib-inline +triton==2.0.0 + # via torch types-pkg-resources==0.1.3 # via mp-api (pyproject.toml) -types-requests==2.31.0.2 +types-python-dateutil==2.8.19.14 + # via arrow +types-requests==2.31.0.6 # via mp-api (pyproject.toml) types-urllib3==1.26.25.14 # via types-requests -typing-extensions==4.7.1 +typing-extensions==4.8.0 # via # bravado # emmet-core - # filelock + # fastapi # inflect + # lightning-utilities # mp-api # mp-api (pyproject.toml) # mypy # pydantic + # pydantic-core + # pydash + # pytorch-lightning # swagger-spec-validator + # torch + # uvicorn ujson==5.8.0 # via mpcontribs-client uncertainties==3.1.7 # via pymatgen uri-template==1.3.0 # via jsonschema -urllib3==1.26.16 +urllib3==1.26.17 # via # botocore # requests # sentry-sdk +uvicorn==0.23.2 + # via maggma virtualenv==20.24.5 # via pre-commit -wcwidth==0.2.6 +wcwidth==0.2.8 # via prompt-toolkit webcolors==1.13 # via jsonschema +werkzeug==3.0.0 + # via flask +wheel==0.41.2 + # via + # nvidia-cublas-cu11 + # nvidia-cuda-cupti-cu11 + # nvidia-cuda-runtime-cu11 + # nvidia-curand-cu11 + # nvidia-cusparse-cu11 + # nvidia-nvtx-cu11 +yarl==1.9.2 + # via aiohttp # The following packages are considered to be unsafe in a requirements file: # setuptools diff --git a/requirements/requirements-ubuntu-latest_py3.11.txt b/requirements/requirements-ubuntu-latest_py3.11.txt index c352c5f8..55f1af40 100644 --- a/requirements/requirements-ubuntu-latest_py3.11.txt +++ b/requirements/requirements-ubuntu-latest_py3.11.txt @@ -4,109 +4,235 @@ # # pip-compile --output-file=requirements/requirements-ubuntu-latest_py3.11.txt pyproject.toml # +aioitertools==0.11.0 + # via maggma +annotated-types==0.5.0 + # via pydantic +anyio==3.7.1 + # via + # fastapi + # starlette +attrs==23.1.0 + # via + # jsonschema + # referencing +bcrypt==4.0.1 + # via paramiko +blinker==1.6.2 + # via flask +boto3==1.28.59 + # via maggma +botocore==1.31.59 + # via + # boto3 + # s3transfer certifi==2023.7.22 # via requests -charset-normalizer==3.2.0 +cffi==1.16.0 + # via + # cryptography + # pynacl +charset-normalizer==3.3.0 # via requests -contourpy==1.1.0 +click==8.1.7 + # via + # flask + # mongogrant + # uvicorn +contourpy==1.1.1 # via matplotlib -cycler==0.11.0 +cryptography==41.0.4 + # via paramiko +cycler==0.12.0 # via matplotlib -emmet-core==0.67.5 +dnspython==2.4.2 + # via + # maggma + # pymongo +emmet-core==0.69.5 # via # mp-api # mp-api (pyproject.toml) -fonttools==4.42.1 +fastapi==0.103.2 + # via maggma +flask==3.0.0 + # via mongogrant +fonttools==4.43.0 # via matplotlib future==0.18.3 # via uncertainties +h11==0.14.0 + # via uvicorn idna==3.4 - # via requests + # via + # anyio + # requests +itsdangerous==2.1.2 + # via flask +jinja2==3.1.2 + # via flask +jmespath==1.0.1 + # via + # boto3 + # botocore joblib==1.3.2 # via pymatgen +jsonschema==4.19.1 + # via maggma +jsonschema-specifications==2023.7.1 + # via jsonschema kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex -matplotlib==3.7.2 +maggma==0.57.0 + # via + # mp-api + # mp-api (pyproject.toml) +markupsafe==2.1.3 + # via + # jinja2 + # werkzeug +matplotlib==3.8.0 # via pymatgen -monty==2023.9.5 +mongogrant==0.3.3 + # via maggma +mongomock==4.1.2 + # via maggma +monty==2023.9.25 # via # emmet-core + # maggma # mp-api # mp-api (pyproject.toml) # pymatgen -mp-api==0.35.1 +mp-api==0.37.1 # via pymatgen mpmath==1.3.0 # via sympy -msgpack==1.0.5 +msgpack==1.0.7 # via + # maggma # mp-api # mp-api (pyproject.toml) networkx==3.1 # via pymatgen -numpy==1.25.2 +numpy==1.26.0 # via # contourpy + # maggma # matplotlib # pandas # pymatgen # scipy # spglib -packaging==23.1 +orjson==3.9.7 + # via maggma +packaging==23.2 # via # matplotlib + # mongomock # plotly palettable==3.3.3 # via pymatgen -pandas==2.1.0 +pandas==2.1.1 # via pymatgen -pillow==10.0.0 +paramiko==3.3.1 + # via sshtunnel +pillow==10.0.1 # via matplotlib -plotly==5.16.1 +plotly==5.17.0 # via pymatgen pybtex==0.24.0 # via # emmet-core # pymatgen -pydantic==1.10.12 - # via emmet-core +pycparser==2.21 + # via cffi +pydantic==2.4.2 + # via + # emmet-core + # fastapi + # maggma + # pydantic-settings +pydantic-core==2.10.1 + # via + # emmet-core + # pydantic +pydantic-settings==2.0.3 + # via + # emmet-core + # maggma +pydash==7.0.6 + # via maggma pymatgen==2023.9.10 # via # emmet-core # mp-api # mp-api (pyproject.toml) -pyparsing==3.0.9 +pymongo==4.5.0 + # via + # maggma + # mongogrant +pynacl==1.5.0 + # via paramiko +pyparsing==3.1.1 # via matplotlib python-dateutil==2.8.2 # via + # botocore + # maggma # matplotlib # pandas +python-dotenv==1.0.0 + # via pydantic-settings pytz==2023.3.post1 # via pandas pyyaml==6.0.1 # via pybtex +pyzmq==24.0.1 + # via maggma +referencing==0.30.2 + # via + # jsonschema + # jsonschema-specifications requests==2.31.0 # via + # mongogrant # mp-api # mp-api (pyproject.toml) # pymatgen -ruamel-yaml==0.17.32 - # via pymatgen -ruamel-yaml-clib==0.2.7 +rpds-py==0.10.3 + # via + # jsonschema + # referencing +ruamel-yaml==0.17.34 + # via + # maggma + # pymatgen +ruamel-yaml-clib==0.2.8 # via ruamel-yaml -scipy==1.11.2 +s3transfer==0.7.0 + # via boto3 +scipy==1.11.3 # via pymatgen +sentinels==1.0.0 + # via mongomock six==1.16.0 # via # latexcodec # pybtex # python-dateutil +sniffio==1.3.0 + # via anyio spglib==2.1.0 # via # emmet-core # pymatgen +sshtunnel==0.4.0 + # via maggma +starlette==0.27.0 + # via fastapi sympy==1.12 # via pymatgen tabulate==0.9.0 @@ -114,19 +240,30 @@ tabulate==0.9.0 tenacity==8.2.3 # via plotly tqdm==4.66.1 - # via pymatgen -typing-extensions==4.7.1 + # via + # maggma + # pymatgen +typing-extensions==4.8.0 # via # emmet-core + # fastapi # mp-api # mp-api (pyproject.toml) # pydantic + # pydantic-core + # pydash tzdata==2023.3 # via pandas uncertainties==3.1.7 # via pymatgen -urllib3==2.0.4 - # via requests +urllib3==1.26.17 + # via + # botocore + # requests +uvicorn==0.23.2 + # via maggma +werkzeug==3.0.0 + # via flask # The following packages are considered to be unsafe in a requirements file: # setuptools diff --git a/requirements/requirements-ubuntu-latest_py3.11_extras.txt b/requirements/requirements-ubuntu-latest_py3.11_extras.txt index dfc4b0d0..85e3c166 100644 --- a/requirements/requirements-ubuntu-latest_py3.11_extras.txt +++ b/requirements/requirements-ubuntu-latest_py3.11_extras.txt @@ -4,21 +4,47 @@ # # pip-compile --all-extras --output-file=requirements/requirements-ubuntu-latest_py3.11_extras.txt pyproject.toml # -arrow==1.2.3 +aiohttp==3.8.5 + # via fsspec +aioitertools==0.11.0 + # via maggma +aiosignal==1.3.1 + # via aiohttp +annotated-types==0.5.0 + # via pydantic +anyio==3.7.1 + # via + # fastapi + # starlette +arrow==1.3.0 # via isoduration +ase==3.22.1 + # via + # chgnet + # matcalc + # matgl asttokens==2.4.0 # via stack-data +async-timeout==4.0.3 + # via aiohttp attrs==23.1.0 # via + # aiohttp # jsonschema # referencing backcall==0.2.0 # via ipython +bcrypt==4.0.1 + # via paramiko +blinker==1.6.2 + # via flask boltons==23.0.0 # via mpcontribs-client -boto3==1.28.44 - # via mp-api (pyproject.toml) -botocore==1.31.44 +boto3==1.28.59 + # via + # maggma + # mp-api (pyproject.toml) +botocore==1.31.59 # via # boto3 # s3transfer @@ -30,70 +56,118 @@ certifi==2023.7.22 # via # requests # sentry-sdk +cffi==1.16.0 + # via + # cryptography + # pynacl cfgv==3.4.0 # via pre-commit -charset-normalizer==3.2.0 - # via requests -contourpy==1.1.0 +charset-normalizer==3.3.0 + # via + # aiohttp + # requests +chgnet==0.2.1 + # via emmet-core +click==8.1.7 + # via + # flask + # mongogrant + # uvicorn +cmake==3.27.6 + # via triton +contourpy==1.1.1 # via matplotlib -coverage[toml]==7.3.1 +coverage[toml]==7.3.2 # via pytest-cov +cryptography==41.0.4 + # via paramiko custodian==2023.7.22 # via mp-api (pyproject.toml) -cycler==0.11.0 +cycler==0.12.0 # via matplotlib +cython==3.0.2 + # via chgnet decorator==5.1.1 # via ipython +dgl==1.1.2 + # via matgl distlib==0.3.7 # via virtualenv dnspython==2.4.2 # via + # maggma # pyisemail # pymongo -emmet-core[all]==0.67.5 +emmet-core[all]==0.69.5 # via # mp-api # mp-api (pyproject.toml) -executing==1.2.0 +executing==2.0.0 # via stack-data -filelock==3.12.3 - # via virtualenv +fastapi==0.103.2 + # via maggma +filelock==3.12.4 + # via + # torch + # triton + # virtualenv filetype==1.2.0 # via mpcontribs-client flake8==6.1.0 # via mp-api (pyproject.toml) +flask==3.0.0 + # via mongogrant flatten-dict==0.4.2 # via mpcontribs-client -fonttools==4.42.1 +fonttools==4.43.0 # via matplotlib fqdn==1.5.1 # via jsonschema +frozenlist==1.4.0 + # via + # aiohttp + # aiosignal +fsspec[http]==2023.9.2 + # via pytorch-lightning future==0.18.3 # via # matminer # uncertainties -identify==2.5.27 +h11==0.14.0 + # via uvicorn +h5py==3.9.0 + # via phonopy +identify==2.5.30 # via pre-commit idna==3.4 # via + # anyio # jsonschema # requests + # yarl inflect==7.0.0 # via robocrys iniconfig==2.0.0 # via pytest -ipython==8.15.0 +ipython==8.16.1 # via mpcontribs-client isoduration==20.11.0 # via jsonschema -jedi==0.19.0 +itsdangerous==2.1.2 + # via flask +jedi==0.19.1 # via ipython +jinja2==3.1.2 + # via + # flask + # torch jmespath==1.0.1 # via # boto3 # botocore joblib==1.3.2 # via + # matcalc # pymatgen # pymatgen-analysis-diffusion # scikit-learn @@ -103,9 +177,10 @@ jsonpointer==2.4 # via jsonschema jsonref==1.1.0 # via bravado-core -jsonschema[format]==4.19.0 +jsonschema[format]==4.19.1 # via # bravado-core + # maggma # swagger-spec-validator jsonschema-specifications==2023.7.1 # via jsonschema @@ -113,37 +188,68 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex +lightning-utilities==0.9.0 + # via + # pytorch-lightning + # torchmetrics +lit==17.0.2 + # via triton +maggma==0.57.0 + # via + # mp-api + # mp-api (pyproject.toml) +markupsafe==2.1.3 + # via + # jinja2 + # werkzeug +matcalc[models]==0.0.3 + # via emmet-core +matgl==0.8.5 + # via emmet-core matminer==0.9.0 # via robocrys -matplotlib==3.7.2 - # via pymatgen +matplotlib==3.8.0 + # via + # ase + # phonopy + # pymatgen matplotlib-inline==0.1.6 # via ipython mccabe==0.7.0 # via flake8 +mongogrant==0.3.3 + # via maggma +mongomock==4.1.2 + # via maggma monotonic==1.6 # via bravado -monty==2023.9.5 +monty==2023.9.25 # via # custodian # emmet-core + # maggma # matminer # mp-api # mp-api (pyproject.toml) # pymatgen # robocrys -mp-api==0.35.1 +mp-api==0.37.1 # via pymatgen -mpcontribs-client==5.4.3 +mpcontribs-client==5.5.1 # via mp-api (pyproject.toml) mpmath==1.3.0 # via sympy -msgpack==1.0.5 +msgpack==1.0.7 # via # bravado # bravado-core + # maggma # mp-api # mp-api (pyproject.toml) +multidict==6.0.4 + # via + # aiohttp + # yarl mypy==1.5.1 # via mp-api (pyproject.toml) mypy-extensions==1.0.0 @@ -152,28 +258,70 @@ mypy-extensions==1.0.0 # mypy networkx==3.1 # via + # dgl # pymatgen # robocrys + # torch nodeenv==1.8.0 # via pre-commit -numpy==1.25.2 +numpy==1.26.0 # via + # ase + # chgnet # contourpy + # dgl + # h5py + # maggma # matminer # matplotlib # pandas + # phonopy # pymatgen + # pytorch-lightning # robocrys # scikit-learn # scipy # seekpath # shapely # spglib -packaging==23.1 - # via + # torchmetrics +nvidia-cublas-cu11==11.10.3.66 + # via + # nvidia-cudnn-cu11 + # nvidia-cusolver-cu11 + # torch +nvidia-cuda-cupti-cu11==11.7.101 + # via torch +nvidia-cuda-nvrtc-cu11==11.7.99 + # via torch +nvidia-cuda-runtime-cu11==11.7.99 + # via torch +nvidia-cudnn-cu11==8.5.0.96 + # via torch +nvidia-cufft-cu11==10.9.0.58 + # via torch +nvidia-curand-cu11==10.2.10.91 + # via torch +nvidia-cusolver-cu11==11.4.0.1 + # via torch +nvidia-cusparse-cu11==11.7.4.91 + # via torch +nvidia-ml-py3==7.352.0 + # via chgnet +nvidia-nccl-cu11==2.14.3 + # via torch +nvidia-nvtx-cu11==11.7.91 + # via torch +orjson==3.9.7 + # via maggma +packaging==23.2 + # via + # lightning-utilities # matplotlib + # mongomock # plotly # pytest + # pytorch-lightning palettable==3.3.3 # via pymatgen pandas==1.5.3 @@ -181,19 +329,23 @@ pandas==1.5.3 # matminer # mpcontribs-client # pymatgen +paramiko==3.3.1 + # via sshtunnel parso==0.8.3 # via jedi pexpect==4.8.0 # via ipython +phonopy==2.20.0 + # via matcalc pickleshare==0.7.5 # via ipython -pillow==10.0.0 +pillow==10.0.1 # via matplotlib pint==0.19.2 # via mpcontribs-client -platformdirs==3.10.0 +platformdirs==3.11.0 # via virtualenv -plotly==5.16.1 +plotly==5.17.0 # via # mpcontribs-client # pymatgen @@ -204,7 +356,9 @@ pre-commit==3.4.0 prompt-toolkit==3.0.39 # via ipython psutil==5.9.5 - # via custodian + # via + # custodian + # dgl ptyprocess==0.7.0 # via pexpect pubchempy==1.0.4 @@ -220,10 +374,25 @@ pycodestyle==2.11.0 # via # flake8 # mp-api (pyproject.toml) -pydantic==1.10.12 +pycparser==2.21 + # via cffi +pydantic==2.4.2 # via # emmet-core + # fastapi # inflect + # maggma + # pydantic-settings +pydantic-core==2.10.1 + # via + # emmet-core + # pydantic +pydantic-settings==2.0.3 + # via + # emmet-core + # maggma +pydash==7.0.6 + # via maggma pyflakes==3.1.0 # via flake8 pygments==2.16.1 @@ -232,7 +401,10 @@ pyisemail==2.0.1 # via mpcontribs-client pymatgen==2023.9.10 # via + # chgnet # emmet-core + # matcalc + # matgl # matminer # mp-api # mp-api (pyproject.toml) @@ -246,9 +418,13 @@ pymatgen-analysis-diffusion==2023.8.15 # via emmet-core pymongo==4.5.0 # via + # maggma # matminer + # mongogrant # mpcontribs-client -pyparsing==3.0.9 +pynacl==1.5.0 + # via paramiko +pyparsing==3.1.1 # via matplotlib pytest==7.4.2 # via @@ -268,8 +444,13 @@ python-dateutil==2.8.2 # botocore # bravado # bravado-core + # maggma # matplotlib # pandas +python-dotenv==1.0.0 + # via pydantic-settings +pytorch-lightning==2.0.9.post0 + # via matgl pytz==2023.3.post1 # via # bravado-core @@ -278,9 +459,13 @@ pyyaml==6.0.1 # via # bravado # bravado-core + # phonopy # pre-commit # pybtex + # pytorch-lightning # swagger-spec-validator +pyzmq==24.0.1 + # via maggma referencing==0.30.2 # via # jsonschema @@ -289,7 +474,10 @@ requests==2.31.0 # via # bravado # bravado-core + # dgl + # fsspec # matminer + # mongogrant # mp-api # mp-api (pyproject.toml) # pymatgen @@ -302,23 +490,26 @@ rfc3987==1.3.8 # via jsonschema robocrys==0.2.8 # via emmet-core -rpds-py==0.10.2 +rpds-py==0.10.3 # via # jsonschema # referencing -ruamel-yaml==0.17.32 +ruamel-yaml==0.17.34 # via # custodian + # maggma # pymatgen # robocrys -ruamel-yaml-clib==0.2.7 +ruamel-yaml-clib==0.2.8 # via ruamel-yaml -s3transfer==0.6.2 +s3transfer==0.7.0 # via boto3 -scikit-learn==1.3.0 +scikit-learn==1.3.1 # via matminer -scipy==1.11.2 +scipy==1.11.3 # via + # ase + # dgl # pymatgen # robocrys # scikit-learn @@ -326,7 +517,9 @@ seekpath==2.1.0 # via emmet-core semantic-version==2.10.0 # via mpcontribs-client -sentry-sdk==1.30.0 +sentinels==1.0.0 + # via mongomock +sentry-sdk==1.31.0 # via custodian shapely==2.0.1 # via pymatgen-analysis-alloys @@ -344,14 +537,21 @@ six==1.16.0 # pybtex # python-dateutil # rfc3339-validator +sniffio==1.3.0 + # via anyio spglib==2.1.0 # via # emmet-core + # phonopy # pymatgen # robocrys # seekpath -stack-data==0.6.2 +sshtunnel==0.4.0 + # via maggma +stack-data==0.6.3 # via ipython +starlette==0.27.0 + # via fastapi swagger-spec-validator==3.0.3 # via # bravado-core @@ -360,54 +560,91 @@ sympy==1.12 # via # matminer # pymatgen + # torch tabulate==0.9.0 # via pymatgen tenacity==8.2.3 # via plotly threadpoolctl==3.2.0 # via scikit-learn +torch==2.0.1 + # via + # chgnet + # matgl + # pytorch-lightning + # torchmetrics + # triton +torchmetrics==1.2.0 + # via pytorch-lightning tqdm==4.66.1 # via + # dgl + # maggma # matminer # mpcontribs-client # pymatgen -traitlets==5.9.0 + # pytorch-lightning +traitlets==5.11.2 # via # ipython # matplotlib-inline +triton==2.0.0 + # via torch types-pkg-resources==0.1.3 # via mp-api (pyproject.toml) -types-requests==2.31.0.2 +types-python-dateutil==2.8.19.14 + # via arrow +types-requests==2.31.0.6 # via mp-api (pyproject.toml) types-urllib3==1.26.25.14 # via types-requests -typing-extensions==4.7.1 +typing-extensions==4.8.0 # via # bravado # emmet-core + # fastapi # inflect + # lightning-utilities # mp-api # mp-api (pyproject.toml) # mypy # pydantic + # pydantic-core + # pydash + # pytorch-lightning # swagger-spec-validator + # torch ujson==5.8.0 # via mpcontribs-client uncertainties==3.1.7 # via pymatgen uri-template==1.3.0 # via jsonschema -urllib3==1.26.16 +urllib3==1.26.17 # via # botocore # requests # sentry-sdk +uvicorn==0.23.2 + # via maggma virtualenv==20.24.5 # via pre-commit -wcwidth==0.2.6 +wcwidth==0.2.8 # via prompt-toolkit webcolors==1.13 # via jsonschema +werkzeug==3.0.0 + # via flask +wheel==0.41.2 + # via + # nvidia-cublas-cu11 + # nvidia-cuda-cupti-cu11 + # nvidia-cuda-runtime-cu11 + # nvidia-curand-cu11 + # nvidia-cusparse-cu11 + # nvidia-nvtx-cu11 +yarl==1.9.2 + # via aiohttp # The following packages are considered to be unsafe in a requirements file: # setuptools diff --git a/requirements/requirements-ubuntu-latest_py3.9.txt b/requirements/requirements-ubuntu-latest_py3.9.txt index 60bc2182..98d9447e 100644 --- a/requirements/requirements-ubuntu-latest_py3.9.txt +++ b/requirements/requirements-ubuntu-latest_py3.9.txt @@ -4,111 +4,241 @@ # # pip-compile --output-file=requirements/requirements-ubuntu-latest_py3.9.txt pyproject.toml # +aioitertools==0.11.0 + # via maggma +annotated-types==0.5.0 + # via pydantic +anyio==3.7.1 + # via + # fastapi + # starlette +attrs==23.1.0 + # via + # jsonschema + # referencing +bcrypt==4.0.1 + # via paramiko +blinker==1.6.2 + # via flask +boto3==1.28.59 + # via maggma +botocore==1.31.59 + # via + # boto3 + # s3transfer certifi==2023.7.22 # via requests -charset-normalizer==3.2.0 +cffi==1.16.0 + # via + # cryptography + # pynacl +charset-normalizer==3.3.0 # via requests -contourpy==1.1.0 +click==8.1.7 + # via + # flask + # mongogrant + # uvicorn +contourpy==1.1.1 # via matplotlib -cycler==0.11.0 +cryptography==41.0.4 + # via paramiko +cycler==0.12.0 # via matplotlib -emmet-core==0.67.5 +dnspython==2.4.2 + # via + # maggma + # pymongo +emmet-core==0.69.5 # via # mp-api # mp-api (pyproject.toml) -fonttools==4.42.1 +exceptiongroup==1.1.3 + # via anyio +fastapi==0.103.2 + # via maggma +flask==3.0.0 + # via mongogrant +fonttools==4.43.0 # via matplotlib future==0.18.3 # via uncertainties +h11==0.14.0 + # via uvicorn idna==3.4 - # via requests -importlib-resources==6.0.1 + # via + # anyio + # requests +importlib-metadata==6.8.0 + # via flask +importlib-resources==6.1.0 # via matplotlib +itsdangerous==2.1.2 + # via flask +jinja2==3.1.2 + # via flask +jmespath==1.0.1 + # via + # boto3 + # botocore joblib==1.3.2 # via pymatgen +jsonschema==4.19.1 + # via maggma +jsonschema-specifications==2023.7.1 + # via jsonschema kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex -matplotlib==3.7.2 +maggma==0.57.0 + # via + # mp-api + # mp-api (pyproject.toml) +markupsafe==2.1.3 + # via + # jinja2 + # werkzeug +matplotlib==3.8.0 # via pymatgen -monty==2023.9.5 +mongogrant==0.3.3 + # via maggma +mongomock==4.1.2 + # via maggma +monty==2023.9.25 # via # emmet-core + # maggma # mp-api # mp-api (pyproject.toml) # pymatgen -mp-api==0.35.1 +mp-api==0.37.1 # via pymatgen mpmath==1.3.0 # via sympy -msgpack==1.0.5 +msgpack==1.0.7 # via + # maggma # mp-api # mp-api (pyproject.toml) networkx==3.1 # via pymatgen -numpy==1.25.2 +numpy==1.26.0 # via # contourpy + # maggma # matplotlib # pandas # pymatgen # scipy # spglib -packaging==23.1 +orjson==3.9.7 + # via maggma +packaging==23.2 # via # matplotlib + # mongomock # plotly palettable==3.3.3 # via pymatgen -pandas==2.1.0 +pandas==2.1.1 # via pymatgen -pillow==10.0.0 +paramiko==3.3.1 + # via sshtunnel +pillow==10.0.1 # via matplotlib -plotly==5.16.1 +plotly==5.17.0 # via pymatgen pybtex==0.24.0 # via # emmet-core # pymatgen -pydantic==1.10.12 - # via emmet-core +pycparser==2.21 + # via cffi +pydantic==2.4.2 + # via + # emmet-core + # fastapi + # maggma + # pydantic-settings +pydantic-core==2.10.1 + # via + # emmet-core + # pydantic +pydantic-settings==2.0.3 + # via + # emmet-core + # maggma +pydash==7.0.6 + # via maggma pymatgen==2023.9.10 # via # emmet-core # mp-api # mp-api (pyproject.toml) -pyparsing==3.0.9 +pymongo==4.5.0 + # via + # maggma + # mongogrant +pynacl==1.5.0 + # via paramiko +pyparsing==3.1.1 # via matplotlib python-dateutil==2.8.2 # via + # botocore + # maggma # matplotlib # pandas +python-dotenv==1.0.0 + # via pydantic-settings pytz==2023.3.post1 # via pandas pyyaml==6.0.1 # via pybtex +pyzmq==24.0.1 + # via maggma +referencing==0.30.2 + # via + # jsonschema + # jsonschema-specifications requests==2.31.0 # via + # mongogrant # mp-api # mp-api (pyproject.toml) # pymatgen -ruamel-yaml==0.17.32 - # via pymatgen -ruamel-yaml-clib==0.2.7 +rpds-py==0.10.3 + # via + # jsonschema + # referencing +ruamel-yaml==0.17.34 + # via + # maggma + # pymatgen +ruamel-yaml-clib==0.2.8 # via ruamel-yaml -scipy==1.11.2 +s3transfer==0.7.0 + # via boto3 +scipy==1.11.3 # via pymatgen +sentinels==1.0.0 + # via mongomock six==1.16.0 # via # latexcodec # pybtex # python-dateutil +sniffio==1.3.0 + # via anyio spglib==2.1.0 # via # emmet-core # pymatgen +sshtunnel==0.4.0 + # via maggma +starlette==0.27.0 + # via fastapi sympy==1.12 # via pymatgen tabulate==0.9.0 @@ -116,21 +246,37 @@ tabulate==0.9.0 tenacity==8.2.3 # via plotly tqdm==4.66.1 - # via pymatgen -typing-extensions==4.7.1 # via + # maggma + # pymatgen +typing-extensions==4.8.0 + # via + # aioitertools # emmet-core + # fastapi # mp-api # mp-api (pyproject.toml) # pydantic + # pydantic-core + # pydash + # starlette + # uvicorn tzdata==2023.3 # via pandas uncertainties==3.1.7 # via pymatgen -urllib3==2.0.4 - # via requests -zipp==3.16.2 - # via importlib-resources +urllib3==1.26.17 + # via + # botocore + # requests +uvicorn==0.23.2 + # via maggma +werkzeug==3.0.0 + # via flask +zipp==3.17.0 + # via + # importlib-metadata + # importlib-resources # The following packages are considered to be unsafe in a requirements file: # setuptools diff --git a/requirements/requirements-ubuntu-latest_py3.9_extras.txt b/requirements/requirements-ubuntu-latest_py3.9_extras.txt index 7f409360..7c1835db 100644 --- a/requirements/requirements-ubuntu-latest_py3.9_extras.txt +++ b/requirements/requirements-ubuntu-latest_py3.9_extras.txt @@ -4,21 +4,47 @@ # # pip-compile --all-extras --output-file=requirements/requirements-ubuntu-latest_py3.9_extras.txt pyproject.toml # -arrow==1.2.3 +aiohttp==3.8.5 + # via fsspec +aioitertools==0.11.0 + # via maggma +aiosignal==1.3.1 + # via aiohttp +annotated-types==0.5.0 + # via pydantic +anyio==3.7.1 + # via + # fastapi + # starlette +arrow==1.3.0 # via isoduration +ase==3.22.1 + # via + # chgnet + # matcalc + # matgl asttokens==2.4.0 # via stack-data +async-timeout==4.0.3 + # via aiohttp attrs==23.1.0 # via + # aiohttp # jsonschema # referencing backcall==0.2.0 # via ipython +bcrypt==4.0.1 + # via paramiko +blinker==1.6.2 + # via flask boltons==23.0.0 # via mpcontribs-client -boto3==1.28.44 - # via mp-api (pyproject.toml) -botocore==1.31.44 +boto3==1.28.59 + # via + # maggma + # mp-api (pyproject.toml) +botocore==1.31.59 # via # boto3 # s3transfer @@ -30,76 +56,127 @@ certifi==2023.7.22 # via # requests # sentry-sdk +cffi==1.16.0 + # via + # cryptography + # pynacl cfgv==3.4.0 # via pre-commit -charset-normalizer==3.2.0 - # via requests -contourpy==1.1.0 +charset-normalizer==3.3.0 + # via + # aiohttp + # requests +chgnet==0.2.1 + # via emmet-core +click==8.1.7 + # via + # flask + # mongogrant + # uvicorn +cmake==3.27.6 + # via triton +contourpy==1.1.1 # via matplotlib -coverage[toml]==7.3.1 +coverage[toml]==7.3.2 # via pytest-cov +cryptography==41.0.4 + # via paramiko custodian==2023.7.22 # via mp-api (pyproject.toml) -cycler==0.11.0 +cycler==0.12.0 # via matplotlib +cython==3.0.2 + # via chgnet decorator==5.1.1 # via ipython +dgl==1.1.2 + # via matgl distlib==0.3.7 # via virtualenv dnspython==2.4.2 # via + # maggma # pyisemail # pymongo -emmet-core[all]==0.67.5 +emmet-core[all]==0.69.5 # via # mp-api # mp-api (pyproject.toml) exceptiongroup==1.1.3 # via + # anyio # ipython # pytest -executing==1.2.0 +executing==2.0.0 # via stack-data -filelock==3.12.3 - # via virtualenv +fastapi==0.103.2 + # via maggma +filelock==3.12.4 + # via + # torch + # triton + # virtualenv filetype==1.2.0 # via mpcontribs-client flake8==6.1.0 # via mp-api (pyproject.toml) +flask==3.0.0 + # via mongogrant flatten-dict==0.4.2 # via mpcontribs-client -fonttools==4.42.1 +fonttools==4.43.0 # via matplotlib fqdn==1.5.1 # via jsonschema +frozenlist==1.4.0 + # via + # aiohttp + # aiosignal +fsspec[http]==2023.9.2 + # via pytorch-lightning future==0.18.3 # via # matminer # uncertainties -identify==2.5.27 +h11==0.14.0 + # via uvicorn +h5py==3.9.0 + # via phonopy +identify==2.5.30 # via pre-commit idna==3.4 # via + # anyio # jsonschema # requests -importlib-resources==6.0.1 + # yarl +importlib-metadata==6.8.0 + # via flask +importlib-resources==6.1.0 # via matplotlib inflect==7.0.0 # via robocrys iniconfig==2.0.0 # via pytest -ipython==8.15.0 +ipython==8.16.1 # via mpcontribs-client isoduration==20.11.0 # via jsonschema -jedi==0.19.0 +itsdangerous==2.1.2 + # via flask +jedi==0.19.1 # via ipython +jinja2==3.1.2 + # via + # flask + # torch jmespath==1.0.1 # via # boto3 # botocore joblib==1.3.2 # via + # matcalc # pymatgen # pymatgen-analysis-diffusion # scikit-learn @@ -109,9 +186,10 @@ jsonpointer==2.4 # via jsonschema jsonref==1.1.0 # via bravado-core -jsonschema[format]==4.19.0 +jsonschema[format]==4.19.1 # via # bravado-core + # maggma # swagger-spec-validator jsonschema-specifications==2023.7.1 # via jsonschema @@ -119,37 +197,68 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex +lightning-utilities==0.9.0 + # via + # pytorch-lightning + # torchmetrics +lit==17.0.2 + # via triton +maggma==0.57.0 + # via + # mp-api + # mp-api (pyproject.toml) +markupsafe==2.1.3 + # via + # jinja2 + # werkzeug +matcalc[models]==0.0.3 + # via emmet-core +matgl==0.8.5 + # via emmet-core matminer==0.9.0 # via robocrys -matplotlib==3.7.2 - # via pymatgen +matplotlib==3.8.0 + # via + # ase + # phonopy + # pymatgen matplotlib-inline==0.1.6 # via ipython mccabe==0.7.0 # via flake8 +mongogrant==0.3.3 + # via maggma +mongomock==4.1.2 + # via maggma monotonic==1.6 # via bravado -monty==2023.9.5 +monty==2023.9.25 # via # custodian # emmet-core + # maggma # matminer # mp-api # mp-api (pyproject.toml) # pymatgen # robocrys -mp-api==0.35.1 +mp-api==0.37.1 # via pymatgen -mpcontribs-client==5.4.3 +mpcontribs-client==5.5.1 # via mp-api (pyproject.toml) mpmath==1.3.0 # via sympy -msgpack==1.0.5 +msgpack==1.0.7 # via # bravado # bravado-core + # maggma # mp-api # mp-api (pyproject.toml) +multidict==6.0.4 + # via + # aiohttp + # yarl mypy==1.5.1 # via mp-api (pyproject.toml) mypy-extensions==1.0.0 @@ -158,28 +267,70 @@ mypy-extensions==1.0.0 # mypy networkx==3.1 # via + # dgl # pymatgen # robocrys + # torch nodeenv==1.8.0 # via pre-commit -numpy==1.25.2 +numpy==1.26.0 # via + # ase + # chgnet # contourpy + # dgl + # h5py + # maggma # matminer # matplotlib # pandas + # phonopy # pymatgen + # pytorch-lightning # robocrys # scikit-learn # scipy # seekpath # shapely # spglib -packaging==23.1 - # via + # torchmetrics +nvidia-cublas-cu11==11.10.3.66 + # via + # nvidia-cudnn-cu11 + # nvidia-cusolver-cu11 + # torch +nvidia-cuda-cupti-cu11==11.7.101 + # via torch +nvidia-cuda-nvrtc-cu11==11.7.99 + # via torch +nvidia-cuda-runtime-cu11==11.7.99 + # via torch +nvidia-cudnn-cu11==8.5.0.96 + # via torch +nvidia-cufft-cu11==10.9.0.58 + # via torch +nvidia-curand-cu11==10.2.10.91 + # via torch +nvidia-cusolver-cu11==11.4.0.1 + # via torch +nvidia-cusparse-cu11==11.7.4.91 + # via torch +nvidia-ml-py3==7.352.0 + # via chgnet +nvidia-nccl-cu11==2.14.3 + # via torch +nvidia-nvtx-cu11==11.7.91 + # via torch +orjson==3.9.7 + # via maggma +packaging==23.2 + # via + # lightning-utilities # matplotlib + # mongomock # plotly # pytest + # pytorch-lightning palettable==3.3.3 # via pymatgen pandas==1.5.3 @@ -187,19 +338,23 @@ pandas==1.5.3 # matminer # mpcontribs-client # pymatgen +paramiko==3.3.1 + # via sshtunnel parso==0.8.3 # via jedi pexpect==4.8.0 # via ipython +phonopy==2.20.0 + # via matcalc pickleshare==0.7.5 # via ipython -pillow==10.0.0 +pillow==10.0.1 # via matplotlib pint==0.19.2 # via mpcontribs-client -platformdirs==3.10.0 +platformdirs==3.11.0 # via virtualenv -plotly==5.16.1 +plotly==5.17.0 # via # mpcontribs-client # pymatgen @@ -210,7 +365,9 @@ pre-commit==3.4.0 prompt-toolkit==3.0.39 # via ipython psutil==5.9.5 - # via custodian + # via + # custodian + # dgl ptyprocess==0.7.0 # via pexpect pubchempy==1.0.4 @@ -226,10 +383,25 @@ pycodestyle==2.11.0 # via # flake8 # mp-api (pyproject.toml) -pydantic==1.10.12 +pycparser==2.21 + # via cffi +pydantic==2.4.2 # via # emmet-core + # fastapi # inflect + # maggma + # pydantic-settings +pydantic-core==2.10.1 + # via + # emmet-core + # pydantic +pydantic-settings==2.0.3 + # via + # emmet-core + # maggma +pydash==7.0.6 + # via maggma pyflakes==3.1.0 # via flake8 pygments==2.16.1 @@ -238,7 +410,10 @@ pyisemail==2.0.1 # via mpcontribs-client pymatgen==2023.9.10 # via + # chgnet # emmet-core + # matcalc + # matgl # matminer # mp-api # mp-api (pyproject.toml) @@ -252,9 +427,13 @@ pymatgen-analysis-diffusion==2023.8.15 # via emmet-core pymongo==4.5.0 # via + # maggma # matminer + # mongogrant # mpcontribs-client -pyparsing==3.0.9 +pynacl==1.5.0 + # via paramiko +pyparsing==3.1.1 # via matplotlib pytest==7.4.2 # via @@ -274,8 +453,13 @@ python-dateutil==2.8.2 # botocore # bravado # bravado-core + # maggma # matplotlib # pandas +python-dotenv==1.0.0 + # via pydantic-settings +pytorch-lightning==2.0.9.post0 + # via matgl pytz==2023.3.post1 # via # bravado-core @@ -284,9 +468,13 @@ pyyaml==6.0.1 # via # bravado # bravado-core + # phonopy # pre-commit # pybtex + # pytorch-lightning # swagger-spec-validator +pyzmq==24.0.1 + # via maggma referencing==0.30.2 # via # jsonschema @@ -295,7 +483,10 @@ requests==2.31.0 # via # bravado # bravado-core + # dgl + # fsspec # matminer + # mongogrant # mp-api # mp-api (pyproject.toml) # pymatgen @@ -308,23 +499,26 @@ rfc3987==1.3.8 # via jsonschema robocrys==0.2.8 # via emmet-core -rpds-py==0.10.2 +rpds-py==0.10.3 # via # jsonschema # referencing -ruamel-yaml==0.17.32 +ruamel-yaml==0.17.34 # via # custodian + # maggma # pymatgen # robocrys -ruamel-yaml-clib==0.2.7 +ruamel-yaml-clib==0.2.8 # via ruamel-yaml -s3transfer==0.6.2 +s3transfer==0.7.0 # via boto3 -scikit-learn==1.3.0 +scikit-learn==1.3.1 # via matminer -scipy==1.11.2 +scipy==1.11.3 # via + # ase + # dgl # pymatgen # robocrys # scikit-learn @@ -332,7 +526,9 @@ seekpath==2.1.0 # via emmet-core semantic-version==2.10.0 # via mpcontribs-client -sentry-sdk==1.30.0 +sentinels==1.0.0 + # via mongomock +sentry-sdk==1.31.0 # via custodian shapely==2.0.1 # via pymatgen-analysis-alloys @@ -350,14 +546,21 @@ six==1.16.0 # pybtex # python-dateutil # rfc3339-validator +sniffio==1.3.0 + # via anyio spglib==2.1.0 # via # emmet-core + # phonopy # pymatgen # robocrys # seekpath -stack-data==0.6.2 +sshtunnel==0.4.0 + # via maggma +stack-data==0.6.3 # via ipython +starlette==0.27.0 + # via fastapi swagger-spec-validator==3.0.3 # via # bravado-core @@ -366,6 +569,7 @@ sympy==1.12 # via # matminer # pymatgen + # torch tabulate==0.9.0 # via pymatgen tenacity==8.2.3 @@ -377,52 +581,92 @@ tomli==2.0.1 # coverage # mypy # pytest +torch==2.0.1 + # via + # chgnet + # matgl + # pytorch-lightning + # torchmetrics + # triton +torchmetrics==1.2.0 + # via pytorch-lightning tqdm==4.66.1 # via + # dgl + # maggma # matminer # mpcontribs-client # pymatgen -traitlets==5.9.0 + # pytorch-lightning +traitlets==5.11.2 # via # ipython # matplotlib-inline +triton==2.0.0 + # via torch types-pkg-resources==0.1.3 # via mp-api (pyproject.toml) -types-requests==2.31.0.2 +types-python-dateutil==2.8.19.14 + # via arrow +types-requests==2.31.0.6 # via mp-api (pyproject.toml) types-urllib3==1.26.25.14 # via types-requests -typing-extensions==4.7.1 +typing-extensions==4.8.0 # via + # aioitertools # bravado # emmet-core - # filelock + # fastapi # inflect # ipython + # lightning-utilities # mp-api # mp-api (pyproject.toml) # mypy # pydantic + # pydantic-core + # pydash + # pytorch-lightning + # starlette # swagger-spec-validator + # torch + # uvicorn ujson==5.8.0 # via mpcontribs-client uncertainties==3.1.7 # via pymatgen uri-template==1.3.0 # via jsonschema -urllib3==1.26.16 +urllib3==1.26.17 # via # botocore # requests # sentry-sdk +uvicorn==0.23.2 + # via maggma virtualenv==20.24.5 # via pre-commit -wcwidth==0.2.6 +wcwidth==0.2.8 # via prompt-toolkit webcolors==1.13 # via jsonschema -zipp==3.16.2 - # via importlib-resources +werkzeug==3.0.0 + # via flask +wheel==0.41.2 + # via + # nvidia-cublas-cu11 + # nvidia-cuda-cupti-cu11 + # nvidia-cuda-runtime-cu11 + # nvidia-curand-cu11 + # nvidia-cusparse-cu11 + # nvidia-nvtx-cu11 +yarl==1.9.2 + # via aiohttp +zipp==3.17.0 + # via + # importlib-metadata + # importlib-resources # The following packages are considered to be unsafe in a requirements file: # setuptools diff --git a/requirements/requirements-windows-latest_py3.10.txt b/requirements/requirements-windows-latest_py3.10.txt index 45a312a2..ef56600b 100644 --- a/requirements/requirements-windows-latest_py3.10.txt +++ b/requirements/requirements-windows-latest_py3.10.txt @@ -4,111 +4,241 @@ # # pip-compile --output-file=requirements/requirements-windows-latest_py3.10.txt pyproject.toml # +aioitertools==0.11.0 + # via maggma +annotated-types==0.5.0 + # via pydantic +anyio==3.7.1 + # via + # fastapi + # starlette +attrs==23.1.0 + # via + # jsonschema + # referencing +bcrypt==4.0.1 + # via paramiko +blinker==1.6.2 + # via flask +boto3==1.28.59 + # via maggma +botocore==1.31.59 + # via + # boto3 + # s3transfer certifi==2023.7.22 # via requests -charset-normalizer==3.2.0 +cffi==1.16.0 + # via + # cryptography + # pynacl +charset-normalizer==3.3.0 # via requests +click==8.1.7 + # via + # flask + # mongogrant + # uvicorn colorama==0.4.6 - # via tqdm -contourpy==1.1.0 + # via + # click + # tqdm +contourpy==1.1.1 # via matplotlib -cycler==0.11.0 +cryptography==41.0.4 + # via paramiko +cycler==0.12.0 # via matplotlib -emmet-core==0.67.5 +dnspython==2.4.2 + # via + # maggma + # pymongo +emmet-core==0.69.5 # via # mp-api # mp-api (pyproject.toml) -fonttools==4.42.1 +exceptiongroup==1.1.3 + # via anyio +fastapi==0.103.2 + # via maggma +flask==3.0.0 + # via mongogrant +fonttools==4.43.0 # via matplotlib future==0.18.3 # via uncertainties +h11==0.14.0 + # via uvicorn idna==3.4 - # via requests + # via + # anyio + # requests +itsdangerous==2.1.2 + # via flask +jinja2==3.1.2 + # via flask +jmespath==1.0.1 + # via + # boto3 + # botocore joblib==1.3.2 # via pymatgen +jsonschema==4.19.1 + # via maggma +jsonschema-specifications==2023.7.1 + # via jsonschema kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex -matplotlib==3.7.2 +maggma==0.57.0 + # via + # mp-api + # mp-api (pyproject.toml) +markupsafe==2.1.3 + # via + # jinja2 + # werkzeug +matplotlib==3.8.0 # via pymatgen -monty==2023.9.5 +mongogrant==0.3.3 + # via maggma +mongomock==4.1.2 + # via maggma +monty==2023.9.25 # via # emmet-core + # maggma # mp-api # mp-api (pyproject.toml) # pymatgen -mp-api==0.35.1 +mp-api==0.37.1 # via pymatgen mpmath==1.3.0 # via sympy -msgpack==1.0.5 +msgpack==1.0.7 # via + # maggma # mp-api # mp-api (pyproject.toml) networkx==3.1 # via pymatgen -numpy==1.25.2 +numpy==1.26.0 # via # contourpy + # maggma # matplotlib # pandas # pymatgen # scipy # spglib -packaging==23.1 +orjson==3.9.7 + # via maggma +packaging==23.2 # via # matplotlib + # mongomock # plotly palettable==3.3.3 # via pymatgen -pandas==2.1.0 +pandas==2.1.1 # via pymatgen -pillow==10.0.0 +paramiko==3.3.1 + # via sshtunnel +pillow==10.0.1 # via matplotlib -plotly==5.16.1 +plotly==5.17.0 # via pymatgen pybtex==0.24.0 # via # emmet-core # pymatgen -pydantic==1.10.12 - # via emmet-core +pycparser==2.21 + # via cffi +pydantic==2.4.2 + # via + # emmet-core + # fastapi + # maggma + # pydantic-settings +pydantic-core==2.10.1 + # via + # emmet-core + # pydantic +pydantic-settings==2.0.3 + # via + # emmet-core + # maggma +pydash==7.0.6 + # via maggma pymatgen==2023.9.10 # via # emmet-core # mp-api # mp-api (pyproject.toml) -pyparsing==3.0.9 +pymongo==4.5.0 + # via + # maggma + # mongogrant +pynacl==1.5.0 + # via paramiko +pyparsing==3.1.1 # via matplotlib python-dateutil==2.8.2 # via + # botocore + # maggma # matplotlib # pandas +python-dotenv==1.0.0 + # via pydantic-settings pytz==2023.3.post1 # via pandas pyyaml==6.0.1 # via pybtex +pyzmq==24.0.1 + # via maggma +referencing==0.30.2 + # via + # jsonschema + # jsonschema-specifications requests==2.31.0 # via + # mongogrant # mp-api # mp-api (pyproject.toml) # pymatgen -ruamel-yaml==0.17.32 - # via pymatgen -ruamel-yaml-clib==0.2.7 +rpds-py==0.10.3 + # via + # jsonschema + # referencing +ruamel-yaml==0.17.34 + # via + # maggma + # pymatgen +ruamel-yaml-clib==0.2.8 # via ruamel-yaml -scipy==1.11.2 +s3transfer==0.7.0 + # via boto3 +scipy==1.11.3 # via pymatgen +sentinels==1.0.0 + # via mongomock six==1.16.0 # via # latexcodec # pybtex # python-dateutil +sniffio==1.3.0 + # via anyio spglib==2.1.0 # via # emmet-core # pymatgen +sshtunnel==0.4.0 + # via maggma +starlette==0.27.0 + # via fastapi sympy==1.12 # via pymatgen tabulate==0.9.0 @@ -116,19 +246,31 @@ tabulate==0.9.0 tenacity==8.2.3 # via plotly tqdm==4.66.1 - # via pymatgen -typing-extensions==4.7.1 + # via + # maggma + # pymatgen +typing-extensions==4.8.0 # via # emmet-core + # fastapi # mp-api # mp-api (pyproject.toml) # pydantic + # pydantic-core + # pydash + # uvicorn tzdata==2023.3 # via pandas uncertainties==3.1.7 # via pymatgen -urllib3==2.0.4 - # via requests +urllib3==1.26.17 + # via + # botocore + # requests +uvicorn==0.23.2 + # via maggma +werkzeug==3.0.0 + # via flask # The following packages are considered to be unsafe in a requirements file: # setuptools diff --git a/requirements/requirements-windows-latest_py3.10_extras.txt b/requirements/requirements-windows-latest_py3.10_extras.txt index 8d3454ca..1ad768fe 100644 --- a/requirements/requirements-windows-latest_py3.10_extras.txt +++ b/requirements/requirements-windows-latest_py3.10_extras.txt @@ -4,21 +4,47 @@ # # pip-compile --all-extras --output-file=requirements/requirements-windows-latest_py3.10_extras.txt pyproject.toml # -arrow==1.2.3 +aiohttp==3.8.5 + # via fsspec +aioitertools==0.11.0 + # via maggma +aiosignal==1.3.1 + # via aiohttp +annotated-types==0.5.0 + # via pydantic +anyio==3.7.1 + # via + # fastapi + # starlette +arrow==1.3.0 # via isoduration +ase==3.22.1 + # via + # chgnet + # matcalc + # matgl asttokens==2.4.0 # via stack-data +async-timeout==4.0.3 + # via aiohttp attrs==23.1.0 # via + # aiohttp # jsonschema # referencing backcall==0.2.0 # via ipython +bcrypt==4.0.1 + # via paramiko +blinker==1.6.2 + # via flask boltons==23.0.0 # via mpcontribs-client -boto3==1.28.44 - # via mp-api (pyproject.toml) -botocore==1.31.44 +boto3==1.28.59 + # via + # maggma + # mp-api (pyproject.toml) +botocore==1.31.59 # via # boto3 # s3transfer @@ -30,79 +56,126 @@ certifi==2023.7.22 # via # requests # sentry-sdk +cffi==1.16.0 + # via + # cryptography + # pynacl cfgv==3.4.0 # via pre-commit -charset-normalizer==3.2.0 - # via requests +charset-normalizer==3.3.0 + # via + # aiohttp + # requests +chgnet==0.2.1 + # via emmet-core +click==8.1.7 + # via + # flask + # mongogrant + # uvicorn colorama==0.4.6 # via + # click # ipython # pytest # tqdm -contourpy==1.1.0 +contourpy==1.1.1 # via matplotlib -coverage[toml]==7.3.1 +coverage[toml]==7.3.2 # via pytest-cov +cryptography==41.0.4 + # via paramiko custodian==2023.7.22 # via mp-api (pyproject.toml) -cycler==0.11.0 +cycler==0.12.0 # via matplotlib +cython==3.0.2 + # via chgnet decorator==5.1.1 # via ipython +dgl==1.1.2 + # via matgl distlib==0.3.7 # via virtualenv dnspython==2.4.2 # via + # maggma # pyisemail # pymongo -emmet-core[all]==0.67.5 +emmet-core[all]==0.69.5 # via # mp-api # mp-api (pyproject.toml) exceptiongroup==1.1.3 # via + # anyio # ipython # pytest -executing==1.2.0 +executing==2.0.0 # via stack-data -filelock==3.12.3 - # via virtualenv +fastapi==0.103.2 + # via maggma +filelock==3.12.4 + # via + # torch + # virtualenv filetype==1.2.0 # via mpcontribs-client flake8==6.1.0 # via mp-api (pyproject.toml) +flask==3.0.0 + # via mongogrant flatten-dict==0.4.2 # via mpcontribs-client -fonttools==4.42.1 +fonttools==4.43.0 # via matplotlib fqdn==1.5.1 # via jsonschema +frozenlist==1.4.0 + # via + # aiohttp + # aiosignal +fsspec[http]==2023.9.2 + # via pytorch-lightning future==0.18.3 # via # matminer # uncertainties -identify==2.5.27 +h11==0.14.0 + # via uvicorn +h5py==3.9.0 + # via phonopy +identify==2.5.30 # via pre-commit idna==3.4 # via + # anyio # jsonschema # requests + # yarl inflect==7.0.0 # via robocrys iniconfig==2.0.0 # via pytest -ipython==8.15.0 +ipython==8.16.1 # via mpcontribs-client isoduration==20.11.0 # via jsonschema -jedi==0.19.0 +itsdangerous==2.1.2 + # via flask +jedi==0.19.1 # via ipython +jinja2==3.1.2 + # via + # flask + # torch jmespath==1.0.1 # via # boto3 # botocore joblib==1.3.2 # via + # matcalc # pymatgen # pymatgen-analysis-diffusion # scikit-learn @@ -112,9 +185,10 @@ jsonpointer==2.4 # via jsonschema jsonref==1.1.0 # via bravado-core -jsonschema[format]==4.19.0 +jsonschema[format]==4.19.1 # via # bravado-core + # maggma # swagger-spec-validator jsonschema-specifications==2023.7.1 # via jsonschema @@ -122,37 +196,66 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex +lightning-utilities==0.9.0 + # via + # pytorch-lightning + # torchmetrics +maggma==0.57.0 + # via + # mp-api + # mp-api (pyproject.toml) +markupsafe==2.1.3 + # via + # jinja2 + # werkzeug +matcalc[models]==0.0.3 + # via emmet-core +matgl==0.8.5 + # via emmet-core matminer==0.9.0 # via robocrys -matplotlib==3.7.2 - # via pymatgen +matplotlib==3.8.0 + # via + # ase + # phonopy + # pymatgen matplotlib-inline==0.1.6 # via ipython mccabe==0.7.0 # via flake8 +mongogrant==0.3.3 + # via maggma +mongomock==4.1.2 + # via maggma monotonic==1.6 # via bravado -monty==2023.9.5 +monty==2023.9.25 # via # custodian # emmet-core + # maggma # matminer # mp-api # mp-api (pyproject.toml) # pymatgen # robocrys -mp-api==0.35.1 +mp-api==0.37.1 # via pymatgen -mpcontribs-client==5.4.3 +mpcontribs-client==5.5.1 # via mp-api (pyproject.toml) mpmath==1.3.0 # via sympy -msgpack==1.0.5 +msgpack==1.0.7 # via # bravado # bravado-core + # maggma # mp-api # mp-api (pyproject.toml) +multidict==6.0.4 + # via + # aiohttp + # yarl mypy==1.5.1 # via mp-api (pyproject.toml) mypy-extensions==1.0.0 @@ -161,28 +264,45 @@ mypy-extensions==1.0.0 # mypy networkx==3.1 # via + # dgl # pymatgen # robocrys + # torch nodeenv==1.8.0 # via pre-commit -numpy==1.25.2 +numpy==1.26.0 # via + # ase + # chgnet # contourpy + # dgl + # h5py + # maggma # matminer # matplotlib # pandas + # phonopy # pymatgen + # pytorch-lightning # robocrys # scikit-learn # scipy # seekpath # shapely # spglib -packaging==23.1 - # via + # torchmetrics +nvidia-ml-py3==7.352.0 + # via chgnet +orjson==3.9.7 + # via maggma +packaging==23.2 + # via + # lightning-utilities # matplotlib + # mongomock # plotly # pytest + # pytorch-lightning palettable==3.3.3 # via pymatgen pandas==1.5.3 @@ -190,17 +310,21 @@ pandas==1.5.3 # matminer # mpcontribs-client # pymatgen +paramiko==3.3.1 + # via sshtunnel parso==0.8.3 # via jedi +phonopy==2.20.0 + # via matcalc pickleshare==0.7.5 # via ipython -pillow==10.0.0 +pillow==10.0.1 # via matplotlib pint==0.19.2 # via mpcontribs-client -platformdirs==3.10.0 +platformdirs==3.11.0 # via virtualenv -plotly==5.16.1 +plotly==5.17.0 # via # mpcontribs-client # pymatgen @@ -211,7 +335,9 @@ pre-commit==3.4.0 prompt-toolkit==3.0.39 # via ipython psutil==5.9.5 - # via custodian + # via + # custodian + # dgl pubchempy==1.0.4 # via robocrys pure-eval==0.2.2 @@ -225,10 +351,25 @@ pycodestyle==2.11.0 # via # flake8 # mp-api (pyproject.toml) -pydantic==1.10.12 +pycparser==2.21 + # via cffi +pydantic==2.4.2 # via # emmet-core + # fastapi # inflect + # maggma + # pydantic-settings +pydantic-core==2.10.1 + # via + # emmet-core + # pydantic +pydantic-settings==2.0.3 + # via + # emmet-core + # maggma +pydash==7.0.6 + # via maggma pyflakes==3.1.0 # via flake8 pygments==2.16.1 @@ -237,7 +378,10 @@ pyisemail==2.0.1 # via mpcontribs-client pymatgen==2023.9.10 # via + # chgnet # emmet-core + # matcalc + # matgl # matminer # mp-api # mp-api (pyproject.toml) @@ -251,9 +395,13 @@ pymatgen-analysis-diffusion==2023.8.15 # via emmet-core pymongo==4.5.0 # via + # maggma # matminer + # mongogrant # mpcontribs-client -pyparsing==3.0.9 +pynacl==1.5.0 + # via paramiko +pyparsing==3.1.1 # via matplotlib pytest==7.4.2 # via @@ -273,8 +421,13 @@ python-dateutil==2.8.2 # botocore # bravado # bravado-core + # maggma # matplotlib # pandas +python-dotenv==1.0.0 + # via pydantic-settings +pytorch-lightning==2.0.9.post0 + # via matgl pytz==2023.3.post1 # via # bravado-core @@ -283,9 +436,13 @@ pyyaml==6.0.1 # via # bravado # bravado-core + # phonopy # pre-commit # pybtex + # pytorch-lightning # swagger-spec-validator +pyzmq==24.0.1 + # via maggma referencing==0.30.2 # via # jsonschema @@ -294,7 +451,10 @@ requests==2.31.0 # via # bravado # bravado-core + # dgl + # fsspec # matminer + # mongogrant # mp-api # mp-api (pyproject.toml) # pymatgen @@ -307,23 +467,26 @@ rfc3987==1.3.8 # via jsonschema robocrys==0.2.8 # via emmet-core -rpds-py==0.10.2 +rpds-py==0.10.3 # via # jsonschema # referencing -ruamel-yaml==0.17.32 +ruamel-yaml==0.17.34 # via # custodian + # maggma # pymatgen # robocrys -ruamel-yaml-clib==0.2.7 +ruamel-yaml-clib==0.2.8 # via ruamel-yaml -s3transfer==0.6.2 +s3transfer==0.7.0 # via boto3 -scikit-learn==1.3.0 +scikit-learn==1.3.1 # via matminer -scipy==1.11.2 +scipy==1.11.3 # via + # ase + # dgl # pymatgen # robocrys # scikit-learn @@ -331,7 +494,9 @@ seekpath==2.1.0 # via emmet-core semantic-version==2.10.0 # via mpcontribs-client -sentry-sdk==1.30.0 +sentinels==1.0.0 + # via mongomock +sentry-sdk==1.31.0 # via custodian shapely==2.0.1 # via pymatgen-analysis-alloys @@ -349,14 +514,21 @@ six==1.16.0 # pybtex # python-dateutil # rfc3339-validator +sniffio==1.3.0 + # via anyio spglib==2.1.0 # via # emmet-core + # phonopy # pymatgen # robocrys # seekpath -stack-data==0.6.2 +sshtunnel==0.4.0 + # via maggma +stack-data==0.6.3 # via ipython +starlette==0.27.0 + # via fastapi swagger-spec-validator==3.0.3 # via # bravado-core @@ -365,6 +537,7 @@ sympy==1.12 # via # matminer # pymatgen + # torch tabulate==0.9.0 # via pymatgen tenacity==8.2.3 @@ -376,49 +549,74 @@ tomli==2.0.1 # coverage # mypy # pytest +torch==2.0.1 + # via + # chgnet + # matgl + # pytorch-lightning + # torchmetrics +torchmetrics==1.2.0 + # via pytorch-lightning tqdm==4.66.1 # via + # dgl + # maggma # matminer # mpcontribs-client # pymatgen -traitlets==5.9.0 + # pytorch-lightning +traitlets==5.11.2 # via # ipython # matplotlib-inline types-pkg-resources==0.1.3 # via mp-api (pyproject.toml) -types-requests==2.31.0.2 +types-python-dateutil==2.8.19.14 + # via arrow +types-requests==2.31.0.6 # via mp-api (pyproject.toml) types-urllib3==1.26.25.14 # via types-requests -typing-extensions==4.7.1 +typing-extensions==4.8.0 # via # bravado # emmet-core - # filelock + # fastapi # inflect + # lightning-utilities # mp-api # mp-api (pyproject.toml) # mypy # pydantic + # pydantic-core + # pydash + # pytorch-lightning # swagger-spec-validator + # torch + # uvicorn ujson==5.8.0 # via mpcontribs-client uncertainties==3.1.7 # via pymatgen uri-template==1.3.0 # via jsonschema -urllib3==1.26.16 +urllib3==1.26.17 # via # botocore # requests # sentry-sdk +uvicorn==0.23.2 + # via maggma virtualenv==20.24.5 # via pre-commit -wcwidth==0.2.6 +wcwidth==0.2.8 # via prompt-toolkit webcolors==1.13 # via jsonschema +werkzeug==3.0.0 + # via flask +yarl==1.9.2 + # via aiohttp # The following packages are considered to be unsafe in a requirements file: # setuptools diff --git a/requirements/requirements-windows-latest_py3.11.txt b/requirements/requirements-windows-latest_py3.11.txt index 0e286349..53e49f57 100644 --- a/requirements/requirements-windows-latest_py3.11.txt +++ b/requirements/requirements-windows-latest_py3.11.txt @@ -4,111 +4,239 @@ # # pip-compile --output-file=requirements/requirements-windows-latest_py3.11.txt pyproject.toml # +aioitertools==0.11.0 + # via maggma +annotated-types==0.5.0 + # via pydantic +anyio==3.7.1 + # via + # fastapi + # starlette +attrs==23.1.0 + # via + # jsonschema + # referencing +bcrypt==4.0.1 + # via paramiko +blinker==1.6.2 + # via flask +boto3==1.28.59 + # via maggma +botocore==1.31.59 + # via + # boto3 + # s3transfer certifi==2023.7.22 # via requests -charset-normalizer==3.2.0 +cffi==1.16.0 + # via + # cryptography + # pynacl +charset-normalizer==3.3.0 # via requests +click==8.1.7 + # via + # flask + # mongogrant + # uvicorn colorama==0.4.6 - # via tqdm -contourpy==1.1.0 + # via + # click + # tqdm +contourpy==1.1.1 # via matplotlib -cycler==0.11.0 +cryptography==41.0.4 + # via paramiko +cycler==0.12.0 # via matplotlib -emmet-core==0.67.5 +dnspython==2.4.2 + # via + # maggma + # pymongo +emmet-core==0.69.5 # via # mp-api # mp-api (pyproject.toml) -fonttools==4.42.1 +fastapi==0.103.2 + # via maggma +flask==3.0.0 + # via mongogrant +fonttools==4.43.0 # via matplotlib future==0.18.3 # via uncertainties +h11==0.14.0 + # via uvicorn idna==3.4 - # via requests + # via + # anyio + # requests +itsdangerous==2.1.2 + # via flask +jinja2==3.1.2 + # via flask +jmespath==1.0.1 + # via + # boto3 + # botocore joblib==1.3.2 # via pymatgen +jsonschema==4.19.1 + # via maggma +jsonschema-specifications==2023.7.1 + # via jsonschema kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex -matplotlib==3.7.2 +maggma==0.57.0 + # via + # mp-api + # mp-api (pyproject.toml) +markupsafe==2.1.3 + # via + # jinja2 + # werkzeug +matplotlib==3.8.0 # via pymatgen -monty==2023.9.5 +mongogrant==0.3.3 + # via maggma +mongomock==4.1.2 + # via maggma +monty==2023.9.25 # via # emmet-core + # maggma # mp-api # mp-api (pyproject.toml) # pymatgen -mp-api==0.35.1 +mp-api==0.37.1 # via pymatgen mpmath==1.3.0 # via sympy -msgpack==1.0.5 +msgpack==1.0.7 # via + # maggma # mp-api # mp-api (pyproject.toml) networkx==3.1 # via pymatgen -numpy==1.25.2 +numpy==1.26.0 # via # contourpy + # maggma # matplotlib # pandas # pymatgen # scipy # spglib -packaging==23.1 +orjson==3.9.7 + # via maggma +packaging==23.2 # via # matplotlib + # mongomock # plotly palettable==3.3.3 # via pymatgen -pandas==2.1.0 +pandas==2.1.1 # via pymatgen -pillow==10.0.0 +paramiko==3.3.1 + # via sshtunnel +pillow==10.0.1 # via matplotlib -plotly==5.16.1 +plotly==5.17.0 # via pymatgen pybtex==0.24.0 # via # emmet-core # pymatgen -pydantic==1.10.12 - # via emmet-core +pycparser==2.21 + # via cffi +pydantic==2.4.2 + # via + # emmet-core + # fastapi + # maggma + # pydantic-settings +pydantic-core==2.10.1 + # via + # emmet-core + # pydantic +pydantic-settings==2.0.3 + # via + # emmet-core + # maggma +pydash==7.0.6 + # via maggma pymatgen==2023.9.10 # via # emmet-core # mp-api # mp-api (pyproject.toml) -pyparsing==3.0.9 +pymongo==4.5.0 + # via + # maggma + # mongogrant +pynacl==1.5.0 + # via paramiko +pyparsing==3.1.1 # via matplotlib python-dateutil==2.8.2 # via + # botocore + # maggma # matplotlib # pandas +python-dotenv==1.0.0 + # via pydantic-settings pytz==2023.3.post1 # via pandas pyyaml==6.0.1 # via pybtex +pyzmq==24.0.1 + # via maggma +referencing==0.30.2 + # via + # jsonschema + # jsonschema-specifications requests==2.31.0 # via + # mongogrant # mp-api # mp-api (pyproject.toml) # pymatgen -ruamel-yaml==0.17.32 - # via pymatgen -ruamel-yaml-clib==0.2.7 +rpds-py==0.10.3 + # via + # jsonschema + # referencing +ruamel-yaml==0.17.34 + # via + # maggma + # pymatgen +ruamel-yaml-clib==0.2.8 # via ruamel-yaml -scipy==1.11.2 +s3transfer==0.7.0 + # via boto3 +scipy==1.11.3 # via pymatgen +sentinels==1.0.0 + # via mongomock six==1.16.0 # via # latexcodec # pybtex # python-dateutil +sniffio==1.3.0 + # via anyio spglib==2.1.0 # via # emmet-core # pymatgen +sshtunnel==0.4.0 + # via maggma +starlette==0.27.0 + # via fastapi sympy==1.12 # via pymatgen tabulate==0.9.0 @@ -116,19 +244,30 @@ tabulate==0.9.0 tenacity==8.2.3 # via plotly tqdm==4.66.1 - # via pymatgen -typing-extensions==4.7.1 + # via + # maggma + # pymatgen +typing-extensions==4.8.0 # via # emmet-core + # fastapi # mp-api # mp-api (pyproject.toml) # pydantic + # pydantic-core + # pydash tzdata==2023.3 # via pandas uncertainties==3.1.7 # via pymatgen -urllib3==2.0.4 - # via requests +urllib3==1.26.17 + # via + # botocore + # requests +uvicorn==0.23.2 + # via maggma +werkzeug==3.0.0 + # via flask # The following packages are considered to be unsafe in a requirements file: # setuptools diff --git a/requirements/requirements-windows-latest_py3.11_extras.txt b/requirements/requirements-windows-latest_py3.11_extras.txt index 42722542..55392a99 100644 --- a/requirements/requirements-windows-latest_py3.11_extras.txt +++ b/requirements/requirements-windows-latest_py3.11_extras.txt @@ -4,21 +4,47 @@ # # pip-compile --all-extras --output-file=requirements/requirements-windows-latest_py3.11_extras.txt pyproject.toml # -arrow==1.2.3 +aiohttp==3.8.5 + # via fsspec +aioitertools==0.11.0 + # via maggma +aiosignal==1.3.1 + # via aiohttp +annotated-types==0.5.0 + # via pydantic +anyio==3.7.1 + # via + # fastapi + # starlette +arrow==1.3.0 # via isoduration +ase==3.22.1 + # via + # chgnet + # matcalc + # matgl asttokens==2.4.0 # via stack-data +async-timeout==4.0.3 + # via aiohttp attrs==23.1.0 # via + # aiohttp # jsonschema # referencing backcall==0.2.0 # via ipython +bcrypt==4.0.1 + # via paramiko +blinker==1.6.2 + # via flask boltons==23.0.0 # via mpcontribs-client -boto3==1.28.44 - # via mp-api (pyproject.toml) -botocore==1.31.44 +boto3==1.28.59 + # via + # maggma + # mp-api (pyproject.toml) +botocore==1.31.59 # via # boto3 # s3transfer @@ -30,75 +56,121 @@ certifi==2023.7.22 # via # requests # sentry-sdk +cffi==1.16.0 + # via + # cryptography + # pynacl cfgv==3.4.0 # via pre-commit -charset-normalizer==3.2.0 - # via requests +charset-normalizer==3.3.0 + # via + # aiohttp + # requests +chgnet==0.2.1 + # via emmet-core +click==8.1.7 + # via + # flask + # mongogrant + # uvicorn colorama==0.4.6 # via + # click # ipython # pytest # tqdm -contourpy==1.1.0 +contourpy==1.1.1 # via matplotlib -coverage[toml]==7.3.1 +coverage[toml]==7.3.2 # via pytest-cov +cryptography==41.0.4 + # via paramiko custodian==2023.7.22 # via mp-api (pyproject.toml) -cycler==0.11.0 +cycler==0.12.0 # via matplotlib +cython==3.0.2 + # via chgnet decorator==5.1.1 # via ipython +dgl==1.1.2 + # via matgl distlib==0.3.7 # via virtualenv dnspython==2.4.2 # via + # maggma # pyisemail # pymongo -emmet-core[all]==0.67.5 +emmet-core[all]==0.69.5 # via # mp-api # mp-api (pyproject.toml) -executing==1.2.0 +executing==2.0.0 # via stack-data -filelock==3.12.3 - # via virtualenv +fastapi==0.103.2 + # via maggma +filelock==3.12.4 + # via + # torch + # virtualenv filetype==1.2.0 # via mpcontribs-client flake8==6.1.0 # via mp-api (pyproject.toml) +flask==3.0.0 + # via mongogrant flatten-dict==0.4.2 # via mpcontribs-client -fonttools==4.42.1 +fonttools==4.43.0 # via matplotlib fqdn==1.5.1 # via jsonschema +frozenlist==1.4.0 + # via + # aiohttp + # aiosignal +fsspec[http]==2023.9.2 + # via pytorch-lightning future==0.18.3 # via # matminer # uncertainties -identify==2.5.27 +h11==0.14.0 + # via uvicorn +h5py==3.9.0 + # via phonopy +identify==2.5.30 # via pre-commit idna==3.4 # via + # anyio # jsonschema # requests + # yarl inflect==7.0.0 # via robocrys iniconfig==2.0.0 # via pytest -ipython==8.15.0 +ipython==8.16.1 # via mpcontribs-client isoduration==20.11.0 # via jsonschema -jedi==0.19.0 +itsdangerous==2.1.2 + # via flask +jedi==0.19.1 # via ipython +jinja2==3.1.2 + # via + # flask + # torch jmespath==1.0.1 # via # boto3 # botocore joblib==1.3.2 # via + # matcalc # pymatgen # pymatgen-analysis-diffusion # scikit-learn @@ -108,9 +180,10 @@ jsonpointer==2.4 # via jsonschema jsonref==1.1.0 # via bravado-core -jsonschema[format]==4.19.0 +jsonschema[format]==4.19.1 # via # bravado-core + # maggma # swagger-spec-validator jsonschema-specifications==2023.7.1 # via jsonschema @@ -118,37 +191,66 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex +lightning-utilities==0.9.0 + # via + # pytorch-lightning + # torchmetrics +maggma==0.57.0 + # via + # mp-api + # mp-api (pyproject.toml) +markupsafe==2.1.3 + # via + # jinja2 + # werkzeug +matcalc[models]==0.0.3 + # via emmet-core +matgl==0.8.5 + # via emmet-core matminer==0.9.0 # via robocrys -matplotlib==3.7.2 - # via pymatgen +matplotlib==3.8.0 + # via + # ase + # phonopy + # pymatgen matplotlib-inline==0.1.6 # via ipython mccabe==0.7.0 # via flake8 +mongogrant==0.3.3 + # via maggma +mongomock==4.1.2 + # via maggma monotonic==1.6 # via bravado -monty==2023.9.5 +monty==2023.9.25 # via # custodian # emmet-core + # maggma # matminer # mp-api # mp-api (pyproject.toml) # pymatgen # robocrys -mp-api==0.35.1 +mp-api==0.37.1 # via pymatgen -mpcontribs-client==5.4.3 +mpcontribs-client==5.5.1 # via mp-api (pyproject.toml) mpmath==1.3.0 # via sympy -msgpack==1.0.5 +msgpack==1.0.7 # via # bravado # bravado-core + # maggma # mp-api # mp-api (pyproject.toml) +multidict==6.0.4 + # via + # aiohttp + # yarl mypy==1.5.1 # via mp-api (pyproject.toml) mypy-extensions==1.0.0 @@ -157,28 +259,45 @@ mypy-extensions==1.0.0 # mypy networkx==3.1 # via + # dgl # pymatgen # robocrys + # torch nodeenv==1.8.0 # via pre-commit -numpy==1.25.2 +numpy==1.26.0 # via + # ase + # chgnet # contourpy + # dgl + # h5py + # maggma # matminer # matplotlib # pandas + # phonopy # pymatgen + # pytorch-lightning # robocrys # scikit-learn # scipy # seekpath # shapely # spglib -packaging==23.1 - # via + # torchmetrics +nvidia-ml-py3==7.352.0 + # via chgnet +orjson==3.9.7 + # via maggma +packaging==23.2 + # via + # lightning-utilities # matplotlib + # mongomock # plotly # pytest + # pytorch-lightning palettable==3.3.3 # via pymatgen pandas==1.5.3 @@ -186,17 +305,21 @@ pandas==1.5.3 # matminer # mpcontribs-client # pymatgen +paramiko==3.3.1 + # via sshtunnel parso==0.8.3 # via jedi +phonopy==2.20.0 + # via matcalc pickleshare==0.7.5 # via ipython -pillow==10.0.0 +pillow==10.0.1 # via matplotlib pint==0.19.2 # via mpcontribs-client -platformdirs==3.10.0 +platformdirs==3.11.0 # via virtualenv -plotly==5.16.1 +plotly==5.17.0 # via # mpcontribs-client # pymatgen @@ -207,7 +330,9 @@ pre-commit==3.4.0 prompt-toolkit==3.0.39 # via ipython psutil==5.9.5 - # via custodian + # via + # custodian + # dgl pubchempy==1.0.4 # via robocrys pure-eval==0.2.2 @@ -221,10 +346,25 @@ pycodestyle==2.11.0 # via # flake8 # mp-api (pyproject.toml) -pydantic==1.10.12 +pycparser==2.21 + # via cffi +pydantic==2.4.2 # via # emmet-core + # fastapi # inflect + # maggma + # pydantic-settings +pydantic-core==2.10.1 + # via + # emmet-core + # pydantic +pydantic-settings==2.0.3 + # via + # emmet-core + # maggma +pydash==7.0.6 + # via maggma pyflakes==3.1.0 # via flake8 pygments==2.16.1 @@ -233,7 +373,10 @@ pyisemail==2.0.1 # via mpcontribs-client pymatgen==2023.9.10 # via + # chgnet # emmet-core + # matcalc + # matgl # matminer # mp-api # mp-api (pyproject.toml) @@ -247,9 +390,13 @@ pymatgen-analysis-diffusion==2023.8.15 # via emmet-core pymongo==4.5.0 # via + # maggma # matminer + # mongogrant # mpcontribs-client -pyparsing==3.0.9 +pynacl==1.5.0 + # via paramiko +pyparsing==3.1.1 # via matplotlib pytest==7.4.2 # via @@ -269,8 +416,13 @@ python-dateutil==2.8.2 # botocore # bravado # bravado-core + # maggma # matplotlib # pandas +python-dotenv==1.0.0 + # via pydantic-settings +pytorch-lightning==2.0.9.post0 + # via matgl pytz==2023.3.post1 # via # bravado-core @@ -279,9 +431,13 @@ pyyaml==6.0.1 # via # bravado # bravado-core + # phonopy # pre-commit # pybtex + # pytorch-lightning # swagger-spec-validator +pyzmq==24.0.1 + # via maggma referencing==0.30.2 # via # jsonschema @@ -290,7 +446,10 @@ requests==2.31.0 # via # bravado # bravado-core + # dgl + # fsspec # matminer + # mongogrant # mp-api # mp-api (pyproject.toml) # pymatgen @@ -303,23 +462,26 @@ rfc3987==1.3.8 # via jsonschema robocrys==0.2.8 # via emmet-core -rpds-py==0.10.2 +rpds-py==0.10.3 # via # jsonschema # referencing -ruamel-yaml==0.17.32 +ruamel-yaml==0.17.34 # via # custodian + # maggma # pymatgen # robocrys -ruamel-yaml-clib==0.2.7 +ruamel-yaml-clib==0.2.8 # via ruamel-yaml -s3transfer==0.6.2 +s3transfer==0.7.0 # via boto3 -scikit-learn==1.3.0 +scikit-learn==1.3.1 # via matminer -scipy==1.11.2 +scipy==1.11.3 # via + # ase + # dgl # pymatgen # robocrys # scikit-learn @@ -327,7 +489,9 @@ seekpath==2.1.0 # via emmet-core semantic-version==2.10.0 # via mpcontribs-client -sentry-sdk==1.30.0 +sentinels==1.0.0 + # via mongomock +sentry-sdk==1.31.0 # via custodian shapely==2.0.1 # via pymatgen-analysis-alloys @@ -345,14 +509,21 @@ six==1.16.0 # pybtex # python-dateutil # rfc3339-validator +sniffio==1.3.0 + # via anyio spglib==2.1.0 # via # emmet-core + # phonopy # pymatgen # robocrys # seekpath -stack-data==0.6.2 +sshtunnel==0.4.0 + # via maggma +stack-data==0.6.3 # via ipython +starlette==0.27.0 + # via fastapi swagger-spec-validator==3.0.3 # via # bravado-core @@ -361,54 +532,80 @@ sympy==1.12 # via # matminer # pymatgen + # torch tabulate==0.9.0 # via pymatgen tenacity==8.2.3 # via plotly threadpoolctl==3.2.0 # via scikit-learn +torch==2.0.1 + # via + # chgnet + # matgl + # pytorch-lightning + # torchmetrics +torchmetrics==1.2.0 + # via pytorch-lightning tqdm==4.66.1 # via + # dgl + # maggma # matminer # mpcontribs-client # pymatgen -traitlets==5.9.0 + # pytorch-lightning +traitlets==5.11.2 # via # ipython # matplotlib-inline types-pkg-resources==0.1.3 # via mp-api (pyproject.toml) -types-requests==2.31.0.2 +types-python-dateutil==2.8.19.14 + # via arrow +types-requests==2.31.0.6 # via mp-api (pyproject.toml) types-urllib3==1.26.25.14 # via types-requests -typing-extensions==4.7.1 +typing-extensions==4.8.0 # via # bravado # emmet-core + # fastapi # inflect + # lightning-utilities # mp-api # mp-api (pyproject.toml) # mypy # pydantic + # pydantic-core + # pydash + # pytorch-lightning # swagger-spec-validator + # torch ujson==5.8.0 # via mpcontribs-client uncertainties==3.1.7 # via pymatgen uri-template==1.3.0 # via jsonschema -urllib3==1.26.16 +urllib3==1.26.17 # via # botocore # requests # sentry-sdk +uvicorn==0.23.2 + # via maggma virtualenv==20.24.5 # via pre-commit -wcwidth==0.2.6 +wcwidth==0.2.8 # via prompt-toolkit webcolors==1.13 # via jsonschema +werkzeug==3.0.0 + # via flask +yarl==1.9.2 + # via aiohttp # The following packages are considered to be unsafe in a requirements file: # setuptools diff --git a/requirements/requirements-windows-latest_py3.9.txt b/requirements/requirements-windows-latest_py3.9.txt index 68ded979..2db80345 100644 --- a/requirements/requirements-windows-latest_py3.9.txt +++ b/requirements/requirements-windows-latest_py3.9.txt @@ -4,113 +4,245 @@ # # pip-compile --output-file=requirements/requirements-windows-latest_py3.9.txt pyproject.toml # +aioitertools==0.11.0 + # via maggma +annotated-types==0.5.0 + # via pydantic +anyio==3.7.1 + # via + # fastapi + # starlette +attrs==23.1.0 + # via + # jsonschema + # referencing +bcrypt==4.0.1 + # via paramiko +blinker==1.6.2 + # via flask +boto3==1.28.59 + # via maggma +botocore==1.31.59 + # via + # boto3 + # s3transfer certifi==2023.7.22 # via requests -charset-normalizer==3.2.0 +cffi==1.16.0 + # via + # cryptography + # pynacl +charset-normalizer==3.3.0 # via requests +click==8.1.7 + # via + # flask + # mongogrant + # uvicorn colorama==0.4.6 - # via tqdm -contourpy==1.1.0 + # via + # click + # tqdm +contourpy==1.1.1 # via matplotlib -cycler==0.11.0 +cryptography==41.0.4 + # via paramiko +cycler==0.12.0 # via matplotlib -emmet-core==0.67.5 +dnspython==2.4.2 + # via + # maggma + # pymongo +emmet-core==0.69.5 # via # mp-api # mp-api (pyproject.toml) -fonttools==4.42.1 +exceptiongroup==1.1.3 + # via anyio +fastapi==0.103.2 + # via maggma +flask==3.0.0 + # via mongogrant +fonttools==4.43.0 # via matplotlib future==0.18.3 # via uncertainties +h11==0.14.0 + # via uvicorn idna==3.4 - # via requests -importlib-resources==6.0.1 + # via + # anyio + # requests +importlib-metadata==6.8.0 + # via flask +importlib-resources==6.1.0 # via matplotlib +itsdangerous==2.1.2 + # via flask +jinja2==3.1.2 + # via flask +jmespath==1.0.1 + # via + # boto3 + # botocore joblib==1.3.2 # via pymatgen +jsonschema==4.19.1 + # via maggma +jsonschema-specifications==2023.7.1 + # via jsonschema kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex -matplotlib==3.7.2 +maggma==0.57.0 + # via + # mp-api + # mp-api (pyproject.toml) +markupsafe==2.1.3 + # via + # jinja2 + # werkzeug +matplotlib==3.8.0 # via pymatgen -monty==2023.9.5 +mongogrant==0.3.3 + # via maggma +mongomock==4.1.2 + # via maggma +monty==2023.9.25 # via # emmet-core + # maggma # mp-api # mp-api (pyproject.toml) # pymatgen -mp-api==0.35.1 +mp-api==0.37.1 # via pymatgen mpmath==1.3.0 # via sympy -msgpack==1.0.5 +msgpack==1.0.7 # via + # maggma # mp-api # mp-api (pyproject.toml) networkx==3.1 # via pymatgen -numpy==1.25.2 +numpy==1.26.0 # via # contourpy + # maggma # matplotlib # pandas # pymatgen # scipy # spglib -packaging==23.1 +orjson==3.9.7 + # via maggma +packaging==23.2 # via # matplotlib + # mongomock # plotly palettable==3.3.3 # via pymatgen -pandas==2.1.0 +pandas==2.1.1 # via pymatgen -pillow==10.0.0 +paramiko==3.3.1 + # via sshtunnel +pillow==10.0.1 # via matplotlib -plotly==5.16.1 +plotly==5.17.0 # via pymatgen pybtex==0.24.0 # via # emmet-core # pymatgen -pydantic==1.10.12 - # via emmet-core +pycparser==2.21 + # via cffi +pydantic==2.4.2 + # via + # emmet-core + # fastapi + # maggma + # pydantic-settings +pydantic-core==2.10.1 + # via + # emmet-core + # pydantic +pydantic-settings==2.0.3 + # via + # emmet-core + # maggma +pydash==7.0.6 + # via maggma pymatgen==2023.9.10 # via # emmet-core # mp-api # mp-api (pyproject.toml) -pyparsing==3.0.9 +pymongo==4.5.0 + # via + # maggma + # mongogrant +pynacl==1.5.0 + # via paramiko +pyparsing==3.1.1 # via matplotlib python-dateutil==2.8.2 # via + # botocore + # maggma # matplotlib # pandas +python-dotenv==1.0.0 + # via pydantic-settings pytz==2023.3.post1 # via pandas pyyaml==6.0.1 # via pybtex +pyzmq==24.0.1 + # via maggma +referencing==0.30.2 + # via + # jsonschema + # jsonschema-specifications requests==2.31.0 # via + # mongogrant # mp-api # mp-api (pyproject.toml) # pymatgen -ruamel-yaml==0.17.32 - # via pymatgen -ruamel-yaml-clib==0.2.7 +rpds-py==0.10.3 + # via + # jsonschema + # referencing +ruamel-yaml==0.17.34 + # via + # maggma + # pymatgen +ruamel-yaml-clib==0.2.8 # via ruamel-yaml -scipy==1.11.2 +s3transfer==0.7.0 + # via boto3 +scipy==1.11.3 # via pymatgen +sentinels==1.0.0 + # via mongomock six==1.16.0 # via # latexcodec # pybtex # python-dateutil +sniffio==1.3.0 + # via anyio spglib==2.1.0 # via # emmet-core # pymatgen +sshtunnel==0.4.0 + # via maggma +starlette==0.27.0 + # via fastapi sympy==1.12 # via pymatgen tabulate==0.9.0 @@ -118,21 +250,37 @@ tabulate==0.9.0 tenacity==8.2.3 # via plotly tqdm==4.66.1 - # via pymatgen -typing-extensions==4.7.1 # via + # maggma + # pymatgen +typing-extensions==4.8.0 + # via + # aioitertools # emmet-core + # fastapi # mp-api # mp-api (pyproject.toml) # pydantic + # pydantic-core + # pydash + # starlette + # uvicorn tzdata==2023.3 # via pandas uncertainties==3.1.7 # via pymatgen -urllib3==2.0.4 - # via requests -zipp==3.16.2 - # via importlib-resources +urllib3==1.26.17 + # via + # botocore + # requests +uvicorn==0.23.2 + # via maggma +werkzeug==3.0.0 + # via flask +zipp==3.17.0 + # via + # importlib-metadata + # importlib-resources # The following packages are considered to be unsafe in a requirements file: # setuptools diff --git a/requirements/requirements-windows-latest_py3.9_extras.txt b/requirements/requirements-windows-latest_py3.9_extras.txt index 1eb2220b..29e65eb8 100644 --- a/requirements/requirements-windows-latest_py3.9_extras.txt +++ b/requirements/requirements-windows-latest_py3.9_extras.txt @@ -4,21 +4,47 @@ # # pip-compile --all-extras --output-file=requirements/requirements-windows-latest_py3.9_extras.txt pyproject.toml # -arrow==1.2.3 +aiohttp==3.8.5 + # via fsspec +aioitertools==0.11.0 + # via maggma +aiosignal==1.3.1 + # via aiohttp +annotated-types==0.5.0 + # via pydantic +anyio==3.7.1 + # via + # fastapi + # starlette +arrow==1.3.0 # via isoduration +ase==3.22.1 + # via + # chgnet + # matcalc + # matgl asttokens==2.4.0 # via stack-data +async-timeout==4.0.3 + # via aiohttp attrs==23.1.0 # via + # aiohttp # jsonschema # referencing backcall==0.2.0 # via ipython +bcrypt==4.0.1 + # via paramiko +blinker==1.6.2 + # via flask boltons==23.0.0 # via mpcontribs-client -boto3==1.28.44 - # via mp-api (pyproject.toml) -botocore==1.31.44 +boto3==1.28.59 + # via + # maggma + # mp-api (pyproject.toml) +botocore==1.31.59 # via # boto3 # s3transfer @@ -30,81 +56,130 @@ certifi==2023.7.22 # via # requests # sentry-sdk +cffi==1.16.0 + # via + # cryptography + # pynacl cfgv==3.4.0 # via pre-commit -charset-normalizer==3.2.0 - # via requests +charset-normalizer==3.3.0 + # via + # aiohttp + # requests +chgnet==0.2.1 + # via emmet-core +click==8.1.7 + # via + # flask + # mongogrant + # uvicorn colorama==0.4.6 # via + # click # ipython # pytest # tqdm -contourpy==1.1.0 +contourpy==1.1.1 # via matplotlib -coverage[toml]==7.3.1 +coverage[toml]==7.3.2 # via pytest-cov +cryptography==41.0.4 + # via paramiko custodian==2023.7.22 # via mp-api (pyproject.toml) -cycler==0.11.0 +cycler==0.12.0 # via matplotlib +cython==3.0.2 + # via chgnet decorator==5.1.1 # via ipython +dgl==1.1.2 + # via matgl distlib==0.3.7 # via virtualenv dnspython==2.4.2 # via + # maggma # pyisemail # pymongo -emmet-core[all]==0.67.5 +emmet-core[all]==0.69.5 # via # mp-api # mp-api (pyproject.toml) exceptiongroup==1.1.3 # via + # anyio # ipython # pytest -executing==1.2.0 +executing==2.0.0 # via stack-data -filelock==3.12.3 - # via virtualenv +fastapi==0.103.2 + # via maggma +filelock==3.12.4 + # via + # torch + # virtualenv filetype==1.2.0 # via mpcontribs-client flake8==6.1.0 # via mp-api (pyproject.toml) +flask==3.0.0 + # via mongogrant flatten-dict==0.4.2 # via mpcontribs-client -fonttools==4.42.1 +fonttools==4.43.0 # via matplotlib fqdn==1.5.1 # via jsonschema +frozenlist==1.4.0 + # via + # aiohttp + # aiosignal +fsspec[http]==2023.9.2 + # via pytorch-lightning future==0.18.3 # via # matminer # uncertainties -identify==2.5.27 +h11==0.14.0 + # via uvicorn +h5py==3.9.0 + # via phonopy +identify==2.5.30 # via pre-commit idna==3.4 # via + # anyio # jsonschema # requests -importlib-resources==6.0.1 + # yarl +importlib-metadata==6.8.0 + # via flask +importlib-resources==6.1.0 # via matplotlib inflect==7.0.0 # via robocrys iniconfig==2.0.0 # via pytest -ipython==8.15.0 +ipython==8.16.1 # via mpcontribs-client isoduration==20.11.0 # via jsonschema -jedi==0.19.0 +itsdangerous==2.1.2 + # via flask +jedi==0.19.1 # via ipython +jinja2==3.1.2 + # via + # flask + # torch jmespath==1.0.1 # via # boto3 # botocore joblib==1.3.2 # via + # matcalc # pymatgen # pymatgen-analysis-diffusion # scikit-learn @@ -114,9 +189,10 @@ jsonpointer==2.4 # via jsonschema jsonref==1.1.0 # via bravado-core -jsonschema[format]==4.19.0 +jsonschema[format]==4.19.1 # via # bravado-core + # maggma # swagger-spec-validator jsonschema-specifications==2023.7.1 # via jsonschema @@ -124,37 +200,66 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex +lightning-utilities==0.9.0 + # via + # pytorch-lightning + # torchmetrics +maggma==0.57.0 + # via + # mp-api + # mp-api (pyproject.toml) +markupsafe==2.1.3 + # via + # jinja2 + # werkzeug +matcalc[models]==0.0.3 + # via emmet-core +matgl==0.8.5 + # via emmet-core matminer==0.9.0 # via robocrys -matplotlib==3.7.2 - # via pymatgen +matplotlib==3.8.0 + # via + # ase + # phonopy + # pymatgen matplotlib-inline==0.1.6 # via ipython mccabe==0.7.0 # via flake8 +mongogrant==0.3.3 + # via maggma +mongomock==4.1.2 + # via maggma monotonic==1.6 # via bravado -monty==2023.9.5 +monty==2023.9.25 # via # custodian # emmet-core + # maggma # matminer # mp-api # mp-api (pyproject.toml) # pymatgen # robocrys -mp-api==0.35.1 +mp-api==0.37.1 # via pymatgen -mpcontribs-client==5.4.3 +mpcontribs-client==5.5.1 # via mp-api (pyproject.toml) mpmath==1.3.0 # via sympy -msgpack==1.0.5 +msgpack==1.0.7 # via # bravado # bravado-core + # maggma # mp-api # mp-api (pyproject.toml) +multidict==6.0.4 + # via + # aiohttp + # yarl mypy==1.5.1 # via mp-api (pyproject.toml) mypy-extensions==1.0.0 @@ -163,28 +268,45 @@ mypy-extensions==1.0.0 # mypy networkx==3.1 # via + # dgl # pymatgen # robocrys + # torch nodeenv==1.8.0 # via pre-commit -numpy==1.25.2 +numpy==1.26.0 # via + # ase + # chgnet # contourpy + # dgl + # h5py + # maggma # matminer # matplotlib # pandas + # phonopy # pymatgen + # pytorch-lightning # robocrys # scikit-learn # scipy # seekpath # shapely # spglib -packaging==23.1 - # via + # torchmetrics +nvidia-ml-py3==7.352.0 + # via chgnet +orjson==3.9.7 + # via maggma +packaging==23.2 + # via + # lightning-utilities # matplotlib + # mongomock # plotly # pytest + # pytorch-lightning palettable==3.3.3 # via pymatgen pandas==1.5.3 @@ -192,17 +314,21 @@ pandas==1.5.3 # matminer # mpcontribs-client # pymatgen +paramiko==3.3.1 + # via sshtunnel parso==0.8.3 # via jedi +phonopy==2.20.0 + # via matcalc pickleshare==0.7.5 # via ipython -pillow==10.0.0 +pillow==10.0.1 # via matplotlib pint==0.19.2 # via mpcontribs-client -platformdirs==3.10.0 +platformdirs==3.11.0 # via virtualenv -plotly==5.16.1 +plotly==5.17.0 # via # mpcontribs-client # pymatgen @@ -213,7 +339,9 @@ pre-commit==3.4.0 prompt-toolkit==3.0.39 # via ipython psutil==5.9.5 - # via custodian + # via + # custodian + # dgl pubchempy==1.0.4 # via robocrys pure-eval==0.2.2 @@ -227,10 +355,25 @@ pycodestyle==2.11.0 # via # flake8 # mp-api (pyproject.toml) -pydantic==1.10.12 +pycparser==2.21 + # via cffi +pydantic==2.4.2 # via # emmet-core + # fastapi # inflect + # maggma + # pydantic-settings +pydantic-core==2.10.1 + # via + # emmet-core + # pydantic +pydantic-settings==2.0.3 + # via + # emmet-core + # maggma +pydash==7.0.6 + # via maggma pyflakes==3.1.0 # via flake8 pygments==2.16.1 @@ -239,7 +382,10 @@ pyisemail==2.0.1 # via mpcontribs-client pymatgen==2023.9.10 # via + # chgnet # emmet-core + # matcalc + # matgl # matminer # mp-api # mp-api (pyproject.toml) @@ -253,9 +399,13 @@ pymatgen-analysis-diffusion==2023.8.15 # via emmet-core pymongo==4.5.0 # via + # maggma # matminer + # mongogrant # mpcontribs-client -pyparsing==3.0.9 +pynacl==1.5.0 + # via paramiko +pyparsing==3.1.1 # via matplotlib pytest==7.4.2 # via @@ -275,8 +425,13 @@ python-dateutil==2.8.2 # botocore # bravado # bravado-core + # maggma # matplotlib # pandas +python-dotenv==1.0.0 + # via pydantic-settings +pytorch-lightning==2.0.9.post0 + # via matgl pytz==2023.3.post1 # via # bravado-core @@ -285,9 +440,13 @@ pyyaml==6.0.1 # via # bravado # bravado-core + # phonopy # pre-commit # pybtex + # pytorch-lightning # swagger-spec-validator +pyzmq==24.0.1 + # via maggma referencing==0.30.2 # via # jsonschema @@ -296,7 +455,10 @@ requests==2.31.0 # via # bravado # bravado-core + # dgl + # fsspec # matminer + # mongogrant # mp-api # mp-api (pyproject.toml) # pymatgen @@ -309,23 +471,26 @@ rfc3987==1.3.8 # via jsonschema robocrys==0.2.8 # via emmet-core -rpds-py==0.10.2 +rpds-py==0.10.3 # via # jsonschema # referencing -ruamel-yaml==0.17.32 +ruamel-yaml==0.17.34 # via # custodian + # maggma # pymatgen # robocrys -ruamel-yaml-clib==0.2.7 +ruamel-yaml-clib==0.2.8 # via ruamel-yaml -s3transfer==0.6.2 +s3transfer==0.7.0 # via boto3 -scikit-learn==1.3.0 +scikit-learn==1.3.1 # via matminer -scipy==1.11.2 +scipy==1.11.3 # via + # ase + # dgl # pymatgen # robocrys # scikit-learn @@ -333,7 +498,9 @@ seekpath==2.1.0 # via emmet-core semantic-version==2.10.0 # via mpcontribs-client -sentry-sdk==1.30.0 +sentinels==1.0.0 + # via mongomock +sentry-sdk==1.31.0 # via custodian shapely==2.0.1 # via pymatgen-analysis-alloys @@ -351,14 +518,21 @@ six==1.16.0 # pybtex # python-dateutil # rfc3339-validator +sniffio==1.3.0 + # via anyio spglib==2.1.0 # via # emmet-core + # phonopy # pymatgen # robocrys # seekpath -stack-data==0.6.2 +sshtunnel==0.4.0 + # via maggma +stack-data==0.6.3 # via ipython +starlette==0.27.0 + # via fastapi swagger-spec-validator==3.0.3 # via # bravado-core @@ -367,6 +541,7 @@ sympy==1.12 # via # matminer # pymatgen + # torch tabulate==0.9.0 # via pymatgen tenacity==8.2.3 @@ -378,52 +553,81 @@ tomli==2.0.1 # coverage # mypy # pytest +torch==2.0.1 + # via + # chgnet + # matgl + # pytorch-lightning + # torchmetrics +torchmetrics==1.2.0 + # via pytorch-lightning tqdm==4.66.1 # via + # dgl + # maggma # matminer # mpcontribs-client # pymatgen -traitlets==5.9.0 + # pytorch-lightning +traitlets==5.11.2 # via # ipython # matplotlib-inline types-pkg-resources==0.1.3 # via mp-api (pyproject.toml) -types-requests==2.31.0.2 +types-python-dateutil==2.8.19.14 + # via arrow +types-requests==2.31.0.6 # via mp-api (pyproject.toml) types-urllib3==1.26.25.14 # via types-requests -typing-extensions==4.7.1 +typing-extensions==4.8.0 # via + # aioitertools # bravado # emmet-core - # filelock + # fastapi # inflect # ipython + # lightning-utilities # mp-api # mp-api (pyproject.toml) # mypy # pydantic + # pydantic-core + # pydash + # pytorch-lightning + # starlette # swagger-spec-validator + # torch + # uvicorn ujson==5.8.0 # via mpcontribs-client uncertainties==3.1.7 # via pymatgen uri-template==1.3.0 # via jsonschema -urllib3==1.26.16 +urllib3==1.26.17 # via # botocore # requests # sentry-sdk +uvicorn==0.23.2 + # via maggma virtualenv==20.24.5 # via pre-commit -wcwidth==0.2.6 +wcwidth==0.2.8 # via prompt-toolkit webcolors==1.13 # via jsonschema -zipp==3.16.2 - # via importlib-resources +werkzeug==3.0.0 + # via flask +yarl==1.9.2 + # via aiohttp +zipp==3.17.0 + # via + # importlib-metadata + # importlib-resources # The following packages are considered to be unsafe in a requirements file: # setuptools From 9f8931957236906ce5242231e38cc2eb448a5fc2 Mon Sep 17 00:00:00 2001 From: Jason Munro Date: Fri, 6 Oct 2023 11:45:24 -0700 Subject: [PATCH 2/6] Set maggma lower bound --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 5febbcc3..0fbda169 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -22,7 +22,7 @@ classifiers = [ dependencies = [ "setuptools", "msgpack", - "maggma", + "maggma>=0.57.1", "pymatgen>=2022.3.7", "typing-extensions>=3.7.4.1", "requests>=2.23.0", From 6215e93787015e02e27748bc231a39451d92f3e7 Mon Sep 17 00:00:00 2001 From: Jason Munro Date: Fri, 6 Oct 2023 14:36:39 -0700 Subject: [PATCH 3/6] Automated dependency upgrades (#852) * Update macos-latest dependencies for mp-api * Update macos-latest dependencies for mp-api * Update macos-latest dependencies for mp-api * Update ubuntu-latest dependencies for mp-api * Update ubuntu-latest dependencies for mp-api * Update ubuntu-latest dependencies for mp-api * Update windows-latest dependencies for mp-api * Update windows-latest dependencies for mp-api * Update windows-latest dependencies for mp-api --------- Co-authored-by: github-actions --- .../requirements-macos-latest_py3.10.txt | 41 +++----- ...equirements-macos-latest_py3.10_extras.txt | 50 ++++------ .../requirements-macos-latest_py3.11.txt | 41 +++----- ...equirements-macos-latest_py3.11_extras.txt | 50 ++++------ .../requirements-macos-latest_py3.9.txt | 41 +++----- ...requirements-macos-latest_py3.9_extras.txt | 50 ++++------ .../requirements-ubuntu-latest_py3.10.txt | 41 +++----- ...quirements-ubuntu-latest_py3.10_extras.txt | 99 ++++++++----------- .../requirements-ubuntu-latest_py3.11.txt | 41 +++----- ...quirements-ubuntu-latest_py3.11_extras.txt | 99 ++++++++----------- .../requirements-ubuntu-latest_py3.9.txt | 41 +++----- ...equirements-ubuntu-latest_py3.9_extras.txt | 99 ++++++++----------- .../requirements-windows-latest_py3.10.txt | 41 +++----- ...uirements-windows-latest_py3.10_extras.txt | 50 ++++------ .../requirements-windows-latest_py3.11.txt | 41 +++----- ...uirements-windows-latest_py3.11_extras.txt | 50 ++++------ .../requirements-windows-latest_py3.9.txt | 41 +++----- ...quirements-windows-latest_py3.9_extras.txt | 50 ++++------ 18 files changed, 351 insertions(+), 615 deletions(-) diff --git a/requirements/requirements-macos-latest_py3.10.txt b/requirements/requirements-macos-latest_py3.10.txt index a44c86c4..d0e70a9f 100644 --- a/requirements/requirements-macos-latest_py3.10.txt +++ b/requirements/requirements-macos-latest_py3.10.txt @@ -20,9 +20,9 @@ bcrypt==4.0.1 # via paramiko blinker==1.6.2 # via flask -boto3==1.28.59 +boto3==1.28.61 # via maggma -botocore==1.31.59 +botocore==1.31.61 # via # boto3 # s3transfer @@ -49,17 +49,15 @@ dnspython==2.4.2 # via # maggma # pymongo -emmet-core==0.69.5 - # via - # mp-api - # mp-api (pyproject.toml) +emmet-core==0.69.6 + # via mp-api (pyproject.toml) exceptiongroup==1.1.3 # via anyio fastapi==0.103.2 # via maggma flask==3.0.0 # via mongogrant -fonttools==4.43.0 +fonttools==4.43.1 # via matplotlib future==0.18.3 # via uncertainties @@ -87,10 +85,8 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex -maggma==0.57.0 - # via - # mp-api - # mp-api (pyproject.toml) +maggma==0.57.1 + # via mp-api (pyproject.toml) markupsafe==2.1.3 # via # jinja2 @@ -105,17 +101,13 @@ monty==2023.9.25 # via # emmet-core # maggma - # mp-api # mp-api (pyproject.toml) # pymatgen -mp-api==0.37.1 - # via pymatgen mpmath==1.3.0 # via sympy msgpack==1.0.7 # via # maggma - # mp-api # mp-api (pyproject.toml) networkx==3.1 # via pymatgen @@ -158,19 +150,16 @@ pydantic==2.4.2 # maggma # pydantic-settings pydantic-core==2.10.1 - # via - # emmet-core - # pydantic + # via pydantic pydantic-settings==2.0.3 # via # emmet-core # maggma pydash==7.0.6 # via maggma -pymatgen==2023.9.10 +pymatgen==2023.10.4 # via # emmet-core - # mp-api # mp-api (pyproject.toml) pymongo==4.5.0 # via @@ -192,7 +181,7 @@ pytz==2023.3.post1 # via pandas pyyaml==6.0.1 # via pybtex -pyzmq==24.0.1 +pyzmq==25.1.1 # via maggma referencing==0.30.2 # via @@ -201,14 +190,13 @@ referencing==0.30.2 requests==2.31.0 # via # mongogrant - # mp-api # mp-api (pyproject.toml) # pymatgen -rpds-py==0.10.3 +rpds-py==0.10.4 # via # jsonschema # referencing -ruamel-yaml==0.17.34 +ruamel-yaml==0.17.35 # via # maggma # pymatgen @@ -228,9 +216,7 @@ six==1.16.0 sniffio==1.3.0 # via anyio spglib==2.1.0 - # via - # emmet-core - # pymatgen + # via pymatgen sshtunnel==0.4.0 # via maggma starlette==0.27.0 @@ -249,7 +235,6 @@ typing-extensions==4.8.0 # via # emmet-core # fastapi - # mp-api # mp-api (pyproject.toml) # pydantic # pydantic-core diff --git a/requirements/requirements-macos-latest_py3.10_extras.txt b/requirements/requirements-macos-latest_py3.10_extras.txt index df15b5b5..e374e47b 100644 --- a/requirements/requirements-macos-latest_py3.10_extras.txt +++ b/requirements/requirements-macos-latest_py3.10_extras.txt @@ -42,11 +42,11 @@ blinker==1.6.2 # via flask boltons==23.0.0 # via mpcontribs-client -boto3==1.28.59 +boto3==1.28.61 # via # maggma # mp-api (pyproject.toml) -botocore==1.31.59 +botocore==1.31.61 # via # boto3 # s3transfer @@ -85,7 +85,7 @@ custodian==2023.7.22 # via mp-api (pyproject.toml) cycler==0.12.0 # via matplotlib -cython==3.0.2 +cython==3.0.3 # via chgnet decorator==5.1.1 # via ipython @@ -98,10 +98,8 @@ dnspython==2.4.2 # maggma # pyisemail # pymongo -emmet-core[all]==0.69.5 - # via - # mp-api - # mp-api (pyproject.toml) +emmet-core[all]==0.69.6 + # via mp-api (pyproject.toml) exceptiongroup==1.1.3 # via # anyio @@ -123,7 +121,7 @@ flask==3.0.0 # via mongogrant flatten-dict==0.4.2 # via mpcontribs-client -fonttools==4.43.0 +fonttools==4.43.1 # via matplotlib fqdn==1.5.1 # via jsonschema @@ -132,7 +130,9 @@ frozenlist==1.4.0 # aiohttp # aiosignal fsspec[http]==2023.9.2 - # via pytorch-lightning + # via + # pytorch-lightning + # torch future==0.18.3 # via # matminer @@ -196,15 +196,13 @@ lightning-utilities==0.9.0 # via # pytorch-lightning # torchmetrics -maggma==0.57.0 - # via - # mp-api - # mp-api (pyproject.toml) +maggma==0.57.1 + # via mp-api (pyproject.toml) markupsafe==2.1.3 # via # jinja2 # werkzeug -matcalc[models]==0.0.3 +matcalc==0.0.3 # via emmet-core matgl==0.8.5 # via emmet-core @@ -231,12 +229,9 @@ monty==2023.9.25 # emmet-core # maggma # matminer - # mp-api # mp-api (pyproject.toml) # pymatgen # robocrys -mp-api==0.37.1 - # via pymatgen mpcontribs-client==5.5.1 # via mp-api (pyproject.toml) mpmath==1.3.0 @@ -246,7 +241,6 @@ msgpack==1.0.7 # bravado # bravado-core # maggma - # mp-api # mp-api (pyproject.toml) multidict==6.0.4 # via @@ -361,9 +355,7 @@ pydantic==2.4.2 # maggma # pydantic-settings pydantic-core==2.10.1 - # via - # emmet-core - # pydantic + # via pydantic pydantic-settings==2.0.3 # via # emmet-core @@ -376,14 +368,13 @@ pygments==2.16.1 # via ipython pyisemail==2.0.1 # via mpcontribs-client -pymatgen==2023.9.10 +pymatgen==2023.10.4 # via # chgnet # emmet-core # matcalc # matgl # matminer - # mp-api # mp-api (pyproject.toml) # mpcontribs-client # pymatgen-analysis-alloys @@ -441,7 +432,7 @@ pyyaml==6.0.1 # pybtex # pytorch-lightning # swagger-spec-validator -pyzmq==24.0.1 +pyzmq==25.1.1 # via maggma referencing==0.30.2 # via @@ -455,7 +446,6 @@ requests==2.31.0 # fsspec # matminer # mongogrant - # mp-api # mp-api (pyproject.toml) # pymatgen # requests-futures @@ -467,11 +457,11 @@ rfc3987==1.3.8 # via jsonschema robocrys==0.2.8 # via emmet-core -rpds-py==0.10.3 +rpds-py==0.10.4 # via # jsonschema # referencing -ruamel-yaml==0.17.34 +ruamel-yaml==0.17.35 # via # custodian # maggma @@ -500,7 +490,7 @@ sentry-sdk==1.31.0 # via custodian shapely==2.0.1 # via pymatgen-analysis-alloys -simplejson==3.19.1 +simplejson==3.19.2 # via # bravado # bravado-core @@ -518,7 +508,6 @@ sniffio==1.3.0 # via anyio spglib==2.1.0 # via - # emmet-core # phonopy # pymatgen # robocrys @@ -549,7 +538,7 @@ tomli==2.0.1 # coverage # mypy # pytest -torch==2.0.1 +torch==2.1.0 # via # chgnet # matgl @@ -584,7 +573,6 @@ typing-extensions==4.8.0 # fastapi # inflect # lightning-utilities - # mp-api # mp-api (pyproject.toml) # mypy # pydantic diff --git a/requirements/requirements-macos-latest_py3.11.txt b/requirements/requirements-macos-latest_py3.11.txt index 85352266..b309842e 100644 --- a/requirements/requirements-macos-latest_py3.11.txt +++ b/requirements/requirements-macos-latest_py3.11.txt @@ -20,9 +20,9 @@ bcrypt==4.0.1 # via paramiko blinker==1.6.2 # via flask -boto3==1.28.59 +boto3==1.28.61 # via maggma -botocore==1.31.59 +botocore==1.31.61 # via # boto3 # s3transfer @@ -49,15 +49,13 @@ dnspython==2.4.2 # via # maggma # pymongo -emmet-core==0.69.5 - # via - # mp-api - # mp-api (pyproject.toml) +emmet-core==0.69.6 + # via mp-api (pyproject.toml) fastapi==0.103.2 # via maggma flask==3.0.0 # via mongogrant -fonttools==4.43.0 +fonttools==4.43.1 # via matplotlib future==0.18.3 # via uncertainties @@ -85,10 +83,8 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex -maggma==0.57.0 - # via - # mp-api - # mp-api (pyproject.toml) +maggma==0.57.1 + # via mp-api (pyproject.toml) markupsafe==2.1.3 # via # jinja2 @@ -103,17 +99,13 @@ monty==2023.9.25 # via # emmet-core # maggma - # mp-api # mp-api (pyproject.toml) # pymatgen -mp-api==0.37.1 - # via pymatgen mpmath==1.3.0 # via sympy msgpack==1.0.7 # via # maggma - # mp-api # mp-api (pyproject.toml) networkx==3.1 # via pymatgen @@ -156,19 +148,16 @@ pydantic==2.4.2 # maggma # pydantic-settings pydantic-core==2.10.1 - # via - # emmet-core - # pydantic + # via pydantic pydantic-settings==2.0.3 # via # emmet-core # maggma pydash==7.0.6 # via maggma -pymatgen==2023.9.10 +pymatgen==2023.10.4 # via # emmet-core - # mp-api # mp-api (pyproject.toml) pymongo==4.5.0 # via @@ -190,7 +179,7 @@ pytz==2023.3.post1 # via pandas pyyaml==6.0.1 # via pybtex -pyzmq==24.0.1 +pyzmq==25.1.1 # via maggma referencing==0.30.2 # via @@ -199,14 +188,13 @@ referencing==0.30.2 requests==2.31.0 # via # mongogrant - # mp-api # mp-api (pyproject.toml) # pymatgen -rpds-py==0.10.3 +rpds-py==0.10.4 # via # jsonschema # referencing -ruamel-yaml==0.17.34 +ruamel-yaml==0.17.35 # via # maggma # pymatgen @@ -226,9 +214,7 @@ six==1.16.0 sniffio==1.3.0 # via anyio spglib==2.1.0 - # via - # emmet-core - # pymatgen + # via pymatgen sshtunnel==0.4.0 # via maggma starlette==0.27.0 @@ -247,7 +233,6 @@ typing-extensions==4.8.0 # via # emmet-core # fastapi - # mp-api # mp-api (pyproject.toml) # pydantic # pydantic-core diff --git a/requirements/requirements-macos-latest_py3.11_extras.txt b/requirements/requirements-macos-latest_py3.11_extras.txt index 031b2dbe..f2fe98f9 100644 --- a/requirements/requirements-macos-latest_py3.11_extras.txt +++ b/requirements/requirements-macos-latest_py3.11_extras.txt @@ -42,11 +42,11 @@ blinker==1.6.2 # via flask boltons==23.0.0 # via mpcontribs-client -boto3==1.28.59 +boto3==1.28.61 # via # maggma # mp-api (pyproject.toml) -botocore==1.31.59 +botocore==1.31.61 # via # boto3 # s3transfer @@ -85,7 +85,7 @@ custodian==2023.7.22 # via mp-api (pyproject.toml) cycler==0.12.0 # via matplotlib -cython==3.0.2 +cython==3.0.3 # via chgnet decorator==5.1.1 # via ipython @@ -98,10 +98,8 @@ dnspython==2.4.2 # maggma # pyisemail # pymongo -emmet-core[all]==0.69.5 - # via - # mp-api - # mp-api (pyproject.toml) +emmet-core[all]==0.69.6 + # via mp-api (pyproject.toml) executing==2.0.0 # via stack-data fastapi==0.103.2 @@ -118,7 +116,7 @@ flask==3.0.0 # via mongogrant flatten-dict==0.4.2 # via mpcontribs-client -fonttools==4.43.0 +fonttools==4.43.1 # via matplotlib fqdn==1.5.1 # via jsonschema @@ -127,7 +125,9 @@ frozenlist==1.4.0 # aiohttp # aiosignal fsspec[http]==2023.9.2 - # via pytorch-lightning + # via + # pytorch-lightning + # torch future==0.18.3 # via # matminer @@ -191,15 +191,13 @@ lightning-utilities==0.9.0 # via # pytorch-lightning # torchmetrics -maggma==0.57.0 - # via - # mp-api - # mp-api (pyproject.toml) +maggma==0.57.1 + # via mp-api (pyproject.toml) markupsafe==2.1.3 # via # jinja2 # werkzeug -matcalc[models]==0.0.3 +matcalc==0.0.3 # via emmet-core matgl==0.8.5 # via emmet-core @@ -226,12 +224,9 @@ monty==2023.9.25 # emmet-core # maggma # matminer - # mp-api # mp-api (pyproject.toml) # pymatgen # robocrys -mp-api==0.37.1 - # via pymatgen mpcontribs-client==5.5.1 # via mp-api (pyproject.toml) mpmath==1.3.0 @@ -241,7 +236,6 @@ msgpack==1.0.7 # bravado # bravado-core # maggma - # mp-api # mp-api (pyproject.toml) multidict==6.0.4 # via @@ -356,9 +350,7 @@ pydantic==2.4.2 # maggma # pydantic-settings pydantic-core==2.10.1 - # via - # emmet-core - # pydantic + # via pydantic pydantic-settings==2.0.3 # via # emmet-core @@ -371,14 +363,13 @@ pygments==2.16.1 # via ipython pyisemail==2.0.1 # via mpcontribs-client -pymatgen==2023.9.10 +pymatgen==2023.10.4 # via # chgnet # emmet-core # matcalc # matgl # matminer - # mp-api # mp-api (pyproject.toml) # mpcontribs-client # pymatgen-analysis-alloys @@ -436,7 +427,7 @@ pyyaml==6.0.1 # pybtex # pytorch-lightning # swagger-spec-validator -pyzmq==24.0.1 +pyzmq==25.1.1 # via maggma referencing==0.30.2 # via @@ -450,7 +441,6 @@ requests==2.31.0 # fsspec # matminer # mongogrant - # mp-api # mp-api (pyproject.toml) # pymatgen # requests-futures @@ -462,11 +452,11 @@ rfc3987==1.3.8 # via jsonschema robocrys==0.2.8 # via emmet-core -rpds-py==0.10.3 +rpds-py==0.10.4 # via # jsonschema # referencing -ruamel-yaml==0.17.34 +ruamel-yaml==0.17.35 # via # custodian # maggma @@ -495,7 +485,7 @@ sentry-sdk==1.31.0 # via custodian shapely==2.0.1 # via pymatgen-analysis-alloys -simplejson==3.19.1 +simplejson==3.19.2 # via # bravado # bravado-core @@ -513,7 +503,6 @@ sniffio==1.3.0 # via anyio spglib==2.1.0 # via - # emmet-core # phonopy # pymatgen # robocrys @@ -539,7 +528,7 @@ tenacity==8.2.3 # via plotly threadpoolctl==3.2.0 # via scikit-learn -torch==2.0.1 +torch==2.1.0 # via # chgnet # matgl @@ -574,7 +563,6 @@ typing-extensions==4.8.0 # fastapi # inflect # lightning-utilities - # mp-api # mp-api (pyproject.toml) # mypy # pydantic diff --git a/requirements/requirements-macos-latest_py3.9.txt b/requirements/requirements-macos-latest_py3.9.txt index 79ee6baf..812163ef 100644 --- a/requirements/requirements-macos-latest_py3.9.txt +++ b/requirements/requirements-macos-latest_py3.9.txt @@ -20,9 +20,9 @@ bcrypt==4.0.1 # via paramiko blinker==1.6.2 # via flask -boto3==1.28.59 +boto3==1.28.61 # via maggma -botocore==1.31.59 +botocore==1.31.61 # via # boto3 # s3transfer @@ -49,17 +49,15 @@ dnspython==2.4.2 # via # maggma # pymongo -emmet-core==0.69.5 - # via - # mp-api - # mp-api (pyproject.toml) +emmet-core==0.69.6 + # via mp-api (pyproject.toml) exceptiongroup==1.1.3 # via anyio fastapi==0.103.2 # via maggma flask==3.0.0 # via mongogrant -fonttools==4.43.0 +fonttools==4.43.1 # via matplotlib future==0.18.3 # via uncertainties @@ -91,10 +89,8 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex -maggma==0.57.0 - # via - # mp-api - # mp-api (pyproject.toml) +maggma==0.57.1 + # via mp-api (pyproject.toml) markupsafe==2.1.3 # via # jinja2 @@ -109,17 +105,13 @@ monty==2023.9.25 # via # emmet-core # maggma - # mp-api # mp-api (pyproject.toml) # pymatgen -mp-api==0.37.1 - # via pymatgen mpmath==1.3.0 # via sympy msgpack==1.0.7 # via # maggma - # mp-api # mp-api (pyproject.toml) networkx==3.1 # via pymatgen @@ -162,19 +154,16 @@ pydantic==2.4.2 # maggma # pydantic-settings pydantic-core==2.10.1 - # via - # emmet-core - # pydantic + # via pydantic pydantic-settings==2.0.3 # via # emmet-core # maggma pydash==7.0.6 # via maggma -pymatgen==2023.9.10 +pymatgen==2023.10.4 # via # emmet-core - # mp-api # mp-api (pyproject.toml) pymongo==4.5.0 # via @@ -196,7 +185,7 @@ pytz==2023.3.post1 # via pandas pyyaml==6.0.1 # via pybtex -pyzmq==24.0.1 +pyzmq==25.1.1 # via maggma referencing==0.30.2 # via @@ -205,14 +194,13 @@ referencing==0.30.2 requests==2.31.0 # via # mongogrant - # mp-api # mp-api (pyproject.toml) # pymatgen -rpds-py==0.10.3 +rpds-py==0.10.4 # via # jsonschema # referencing -ruamel-yaml==0.17.34 +ruamel-yaml==0.17.35 # via # maggma # pymatgen @@ -232,9 +220,7 @@ six==1.16.0 sniffio==1.3.0 # via anyio spglib==2.1.0 - # via - # emmet-core - # pymatgen + # via pymatgen sshtunnel==0.4.0 # via maggma starlette==0.27.0 @@ -254,7 +240,6 @@ typing-extensions==4.8.0 # aioitertools # emmet-core # fastapi - # mp-api # mp-api (pyproject.toml) # pydantic # pydantic-core diff --git a/requirements/requirements-macos-latest_py3.9_extras.txt b/requirements/requirements-macos-latest_py3.9_extras.txt index bfb96bf5..3b91550f 100644 --- a/requirements/requirements-macos-latest_py3.9_extras.txt +++ b/requirements/requirements-macos-latest_py3.9_extras.txt @@ -42,11 +42,11 @@ blinker==1.6.2 # via flask boltons==23.0.0 # via mpcontribs-client -boto3==1.28.59 +boto3==1.28.61 # via # maggma # mp-api (pyproject.toml) -botocore==1.31.59 +botocore==1.31.61 # via # boto3 # s3transfer @@ -85,7 +85,7 @@ custodian==2023.7.22 # via mp-api (pyproject.toml) cycler==0.12.0 # via matplotlib -cython==3.0.2 +cython==3.0.3 # via chgnet decorator==5.1.1 # via ipython @@ -98,10 +98,8 @@ dnspython==2.4.2 # maggma # pyisemail # pymongo -emmet-core[all]==0.69.5 - # via - # mp-api - # mp-api (pyproject.toml) +emmet-core[all]==0.69.6 + # via mp-api (pyproject.toml) exceptiongroup==1.1.3 # via # anyio @@ -123,7 +121,7 @@ flask==3.0.0 # via mongogrant flatten-dict==0.4.2 # via mpcontribs-client -fonttools==4.43.0 +fonttools==4.43.1 # via matplotlib fqdn==1.5.1 # via jsonschema @@ -132,7 +130,9 @@ frozenlist==1.4.0 # aiohttp # aiosignal fsspec[http]==2023.9.2 - # via pytorch-lightning + # via + # pytorch-lightning + # torch future==0.18.3 # via # matminer @@ -200,15 +200,13 @@ lightning-utilities==0.9.0 # via # pytorch-lightning # torchmetrics -maggma==0.57.0 - # via - # mp-api - # mp-api (pyproject.toml) +maggma==0.57.1 + # via mp-api (pyproject.toml) markupsafe==2.1.3 # via # jinja2 # werkzeug -matcalc[models]==0.0.3 +matcalc==0.0.3 # via emmet-core matgl==0.8.5 # via emmet-core @@ -235,12 +233,9 @@ monty==2023.9.25 # emmet-core # maggma # matminer - # mp-api # mp-api (pyproject.toml) # pymatgen # robocrys -mp-api==0.37.1 - # via pymatgen mpcontribs-client==5.5.1 # via mp-api (pyproject.toml) mpmath==1.3.0 @@ -250,7 +245,6 @@ msgpack==1.0.7 # bravado # bravado-core # maggma - # mp-api # mp-api (pyproject.toml) multidict==6.0.4 # via @@ -365,9 +359,7 @@ pydantic==2.4.2 # maggma # pydantic-settings pydantic-core==2.10.1 - # via - # emmet-core - # pydantic + # via pydantic pydantic-settings==2.0.3 # via # emmet-core @@ -380,14 +372,13 @@ pygments==2.16.1 # via ipython pyisemail==2.0.1 # via mpcontribs-client -pymatgen==2023.9.10 +pymatgen==2023.10.4 # via # chgnet # emmet-core # matcalc # matgl # matminer - # mp-api # mp-api (pyproject.toml) # mpcontribs-client # pymatgen-analysis-alloys @@ -445,7 +436,7 @@ pyyaml==6.0.1 # pybtex # pytorch-lightning # swagger-spec-validator -pyzmq==24.0.1 +pyzmq==25.1.1 # via maggma referencing==0.30.2 # via @@ -459,7 +450,6 @@ requests==2.31.0 # fsspec # matminer # mongogrant - # mp-api # mp-api (pyproject.toml) # pymatgen # requests-futures @@ -471,11 +461,11 @@ rfc3987==1.3.8 # via jsonschema robocrys==0.2.8 # via emmet-core -rpds-py==0.10.3 +rpds-py==0.10.4 # via # jsonschema # referencing -ruamel-yaml==0.17.34 +ruamel-yaml==0.17.35 # via # custodian # maggma @@ -504,7 +494,7 @@ sentry-sdk==1.31.0 # via custodian shapely==2.0.1 # via pymatgen-analysis-alloys -simplejson==3.19.1 +simplejson==3.19.2 # via # bravado # bravado-core @@ -522,7 +512,6 @@ sniffio==1.3.0 # via anyio spglib==2.1.0 # via - # emmet-core # phonopy # pymatgen # robocrys @@ -553,7 +542,7 @@ tomli==2.0.1 # coverage # mypy # pytest -torch==2.0.1 +torch==2.1.0 # via # chgnet # matgl @@ -590,7 +579,6 @@ typing-extensions==4.8.0 # inflect # ipython # lightning-utilities - # mp-api # mp-api (pyproject.toml) # mypy # pydantic diff --git a/requirements/requirements-ubuntu-latest_py3.10.txt b/requirements/requirements-ubuntu-latest_py3.10.txt index cf920ea9..0306953c 100644 --- a/requirements/requirements-ubuntu-latest_py3.10.txt +++ b/requirements/requirements-ubuntu-latest_py3.10.txt @@ -20,9 +20,9 @@ bcrypt==4.0.1 # via paramiko blinker==1.6.2 # via flask -boto3==1.28.59 +boto3==1.28.61 # via maggma -botocore==1.31.59 +botocore==1.31.61 # via # boto3 # s3transfer @@ -49,17 +49,15 @@ dnspython==2.4.2 # via # maggma # pymongo -emmet-core==0.69.5 - # via - # mp-api - # mp-api (pyproject.toml) +emmet-core==0.69.6 + # via mp-api (pyproject.toml) exceptiongroup==1.1.3 # via anyio fastapi==0.103.2 # via maggma flask==3.0.0 # via mongogrant -fonttools==4.43.0 +fonttools==4.43.1 # via matplotlib future==0.18.3 # via uncertainties @@ -87,10 +85,8 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex -maggma==0.57.0 - # via - # mp-api - # mp-api (pyproject.toml) +maggma==0.57.1 + # via mp-api (pyproject.toml) markupsafe==2.1.3 # via # jinja2 @@ -105,17 +101,13 @@ monty==2023.9.25 # via # emmet-core # maggma - # mp-api # mp-api (pyproject.toml) # pymatgen -mp-api==0.37.1 - # via pymatgen mpmath==1.3.0 # via sympy msgpack==1.0.7 # via # maggma - # mp-api # mp-api (pyproject.toml) networkx==3.1 # via pymatgen @@ -158,19 +150,16 @@ pydantic==2.4.2 # maggma # pydantic-settings pydantic-core==2.10.1 - # via - # emmet-core - # pydantic + # via pydantic pydantic-settings==2.0.3 # via # emmet-core # maggma pydash==7.0.6 # via maggma -pymatgen==2023.9.10 +pymatgen==2023.10.4 # via # emmet-core - # mp-api # mp-api (pyproject.toml) pymongo==4.5.0 # via @@ -192,7 +181,7 @@ pytz==2023.3.post1 # via pandas pyyaml==6.0.1 # via pybtex -pyzmq==24.0.1 +pyzmq==25.1.1 # via maggma referencing==0.30.2 # via @@ -201,14 +190,13 @@ referencing==0.30.2 requests==2.31.0 # via # mongogrant - # mp-api # mp-api (pyproject.toml) # pymatgen -rpds-py==0.10.3 +rpds-py==0.10.4 # via # jsonschema # referencing -ruamel-yaml==0.17.34 +ruamel-yaml==0.17.35 # via # maggma # pymatgen @@ -228,9 +216,7 @@ six==1.16.0 sniffio==1.3.0 # via anyio spglib==2.1.0 - # via - # emmet-core - # pymatgen + # via pymatgen sshtunnel==0.4.0 # via maggma starlette==0.27.0 @@ -249,7 +235,6 @@ typing-extensions==4.8.0 # via # emmet-core # fastapi - # mp-api # mp-api (pyproject.toml) # pydantic # pydantic-core diff --git a/requirements/requirements-ubuntu-latest_py3.10_extras.txt b/requirements/requirements-ubuntu-latest_py3.10_extras.txt index 2de3cdc6..8566136d 100644 --- a/requirements/requirements-ubuntu-latest_py3.10_extras.txt +++ b/requirements/requirements-ubuntu-latest_py3.10_extras.txt @@ -40,11 +40,11 @@ blinker==1.6.2 # via flask boltons==23.0.0 # via mpcontribs-client -boto3==1.28.59 +boto3==1.28.61 # via # maggma # mp-api (pyproject.toml) -botocore==1.31.59 +botocore==1.31.61 # via # boto3 # s3transfer @@ -73,8 +73,6 @@ click==8.1.7 # flask # mongogrant # uvicorn -cmake==3.27.6 - # via triton contourpy==1.1.1 # via matplotlib coverage[toml]==7.3.2 @@ -85,7 +83,7 @@ custodian==2023.7.22 # via mp-api (pyproject.toml) cycler==0.12.0 # via matplotlib -cython==3.0.2 +cython==3.0.3 # via chgnet decorator==5.1.1 # via ipython @@ -98,10 +96,8 @@ dnspython==2.4.2 # maggma # pyisemail # pymongo -emmet-core[all]==0.69.5 - # via - # mp-api - # mp-api (pyproject.toml) +emmet-core[all]==0.69.6 + # via mp-api (pyproject.toml) exceptiongroup==1.1.3 # via # anyio @@ -124,7 +120,7 @@ flask==3.0.0 # via mongogrant flatten-dict==0.4.2 # via mpcontribs-client -fonttools==4.43.0 +fonttools==4.43.1 # via matplotlib fqdn==1.5.1 # via jsonschema @@ -133,7 +129,9 @@ frozenlist==1.4.0 # aiohttp # aiosignal fsspec[http]==2023.9.2 - # via pytorch-lightning + # via + # pytorch-lightning + # torch future==0.18.3 # via # matminer @@ -197,17 +195,13 @@ lightning-utilities==0.9.0 # via # pytorch-lightning # torchmetrics -lit==17.0.2 - # via triton -maggma==0.57.0 - # via - # mp-api - # mp-api (pyproject.toml) +maggma==0.57.1 + # via mp-api (pyproject.toml) markupsafe==2.1.3 # via # jinja2 # werkzeug -matcalc[models]==0.0.3 +matcalc==0.0.3 # via emmet-core matgl==0.8.5 # via emmet-core @@ -234,12 +228,9 @@ monty==2023.9.25 # emmet-core # maggma # matminer - # mp-api # mp-api (pyproject.toml) # pymatgen # robocrys -mp-api==0.37.1 - # via pymatgen mpcontribs-client==5.5.1 # via mp-api (pyproject.toml) mpmath==1.3.0 @@ -249,7 +240,6 @@ msgpack==1.0.7 # bravado # bravado-core # maggma - # mp-api # mp-api (pyproject.toml) multidict==6.0.4 # via @@ -290,32 +280,38 @@ numpy==1.26.0 # shapely # spglib # torchmetrics -nvidia-cublas-cu11==11.10.3.66 +nvidia-cublas-cu12==12.1.3.1 # via - # nvidia-cudnn-cu11 - # nvidia-cusolver-cu11 + # nvidia-cudnn-cu12 + # nvidia-cusolver-cu12 # torch -nvidia-cuda-cupti-cu11==11.7.101 +nvidia-cuda-cupti-cu12==12.1.105 # via torch -nvidia-cuda-nvrtc-cu11==11.7.99 +nvidia-cuda-nvrtc-cu12==12.1.105 # via torch -nvidia-cuda-runtime-cu11==11.7.99 +nvidia-cuda-runtime-cu12==12.1.105 # via torch -nvidia-cudnn-cu11==8.5.0.96 +nvidia-cudnn-cu12==8.9.2.26 # via torch -nvidia-cufft-cu11==10.9.0.58 +nvidia-cufft-cu12==11.0.2.54 # via torch -nvidia-curand-cu11==10.2.10.91 +nvidia-curand-cu12==10.3.2.106 # via torch -nvidia-cusolver-cu11==11.4.0.1 - # via torch -nvidia-cusparse-cu11==11.7.4.91 +nvidia-cusolver-cu12==11.4.5.107 # via torch +nvidia-cusparse-cu12==12.1.0.106 + # via + # nvidia-cusolver-cu12 + # torch nvidia-ml-py3==7.352.0 # via chgnet -nvidia-nccl-cu11==2.14.3 +nvidia-nccl-cu12==2.18.1 # via torch -nvidia-nvtx-cu11==11.7.91 +nvidia-nvjitlink-cu12==12.2.140 + # via + # nvidia-cusolver-cu12 + # nvidia-cusparse-cu12 +nvidia-nvtx-cu12==12.1.105 # via torch orjson==3.9.7 # via maggma @@ -389,9 +385,7 @@ pydantic==2.4.2 # maggma # pydantic-settings pydantic-core==2.10.1 - # via - # emmet-core - # pydantic + # via pydantic pydantic-settings==2.0.3 # via # emmet-core @@ -404,14 +398,13 @@ pygments==2.16.1 # via ipython pyisemail==2.0.1 # via mpcontribs-client -pymatgen==2023.9.10 +pymatgen==2023.10.4 # via # chgnet # emmet-core # matcalc # matgl # matminer - # mp-api # mp-api (pyproject.toml) # mpcontribs-client # pymatgen-analysis-alloys @@ -469,7 +462,7 @@ pyyaml==6.0.1 # pybtex # pytorch-lightning # swagger-spec-validator -pyzmq==24.0.1 +pyzmq==25.1.1 # via maggma referencing==0.30.2 # via @@ -483,7 +476,6 @@ requests==2.31.0 # fsspec # matminer # mongogrant - # mp-api # mp-api (pyproject.toml) # pymatgen # requests-futures @@ -495,11 +487,11 @@ rfc3987==1.3.8 # via jsonschema robocrys==0.2.8 # via emmet-core -rpds-py==0.10.3 +rpds-py==0.10.4 # via # jsonschema # referencing -ruamel-yaml==0.17.34 +ruamel-yaml==0.17.35 # via # custodian # maggma @@ -528,7 +520,7 @@ sentry-sdk==1.31.0 # via custodian shapely==2.0.1 # via pymatgen-analysis-alloys -simplejson==3.19.1 +simplejson==3.19.2 # via # bravado # bravado-core @@ -546,7 +538,6 @@ sniffio==1.3.0 # via anyio spglib==2.1.0 # via - # emmet-core # phonopy # pymatgen # robocrys @@ -577,13 +568,12 @@ tomli==2.0.1 # coverage # mypy # pytest -torch==2.0.1 +torch==2.1.0 # via # chgnet # matgl # pytorch-lightning # torchmetrics - # triton torchmetrics==1.2.0 # via pytorch-lightning tqdm==4.66.1 @@ -598,7 +588,7 @@ traitlets==5.11.2 # via # ipython # matplotlib-inline -triton==2.0.0 +triton==2.1.0 # via torch types-pkg-resources==0.1.3 # via mp-api (pyproject.toml) @@ -615,7 +605,6 @@ typing-extensions==4.8.0 # fastapi # inflect # lightning-utilities - # mp-api # mp-api (pyproject.toml) # mypy # pydantic @@ -646,14 +635,6 @@ webcolors==1.13 # via jsonschema werkzeug==3.0.0 # via flask -wheel==0.41.2 - # via - # nvidia-cublas-cu11 - # nvidia-cuda-cupti-cu11 - # nvidia-cuda-runtime-cu11 - # nvidia-curand-cu11 - # nvidia-cusparse-cu11 - # nvidia-nvtx-cu11 yarl==1.9.2 # via aiohttp diff --git a/requirements/requirements-ubuntu-latest_py3.11.txt b/requirements/requirements-ubuntu-latest_py3.11.txt index 55f1af40..5987add0 100644 --- a/requirements/requirements-ubuntu-latest_py3.11.txt +++ b/requirements/requirements-ubuntu-latest_py3.11.txt @@ -20,9 +20,9 @@ bcrypt==4.0.1 # via paramiko blinker==1.6.2 # via flask -boto3==1.28.59 +boto3==1.28.61 # via maggma -botocore==1.31.59 +botocore==1.31.61 # via # boto3 # s3transfer @@ -49,15 +49,13 @@ dnspython==2.4.2 # via # maggma # pymongo -emmet-core==0.69.5 - # via - # mp-api - # mp-api (pyproject.toml) +emmet-core==0.69.6 + # via mp-api (pyproject.toml) fastapi==0.103.2 # via maggma flask==3.0.0 # via mongogrant -fonttools==4.43.0 +fonttools==4.43.1 # via matplotlib future==0.18.3 # via uncertainties @@ -85,10 +83,8 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex -maggma==0.57.0 - # via - # mp-api - # mp-api (pyproject.toml) +maggma==0.57.1 + # via mp-api (pyproject.toml) markupsafe==2.1.3 # via # jinja2 @@ -103,17 +99,13 @@ monty==2023.9.25 # via # emmet-core # maggma - # mp-api # mp-api (pyproject.toml) # pymatgen -mp-api==0.37.1 - # via pymatgen mpmath==1.3.0 # via sympy msgpack==1.0.7 # via # maggma - # mp-api # mp-api (pyproject.toml) networkx==3.1 # via pymatgen @@ -156,19 +148,16 @@ pydantic==2.4.2 # maggma # pydantic-settings pydantic-core==2.10.1 - # via - # emmet-core - # pydantic + # via pydantic pydantic-settings==2.0.3 # via # emmet-core # maggma pydash==7.0.6 # via maggma -pymatgen==2023.9.10 +pymatgen==2023.10.4 # via # emmet-core - # mp-api # mp-api (pyproject.toml) pymongo==4.5.0 # via @@ -190,7 +179,7 @@ pytz==2023.3.post1 # via pandas pyyaml==6.0.1 # via pybtex -pyzmq==24.0.1 +pyzmq==25.1.1 # via maggma referencing==0.30.2 # via @@ -199,14 +188,13 @@ referencing==0.30.2 requests==2.31.0 # via # mongogrant - # mp-api # mp-api (pyproject.toml) # pymatgen -rpds-py==0.10.3 +rpds-py==0.10.4 # via # jsonschema # referencing -ruamel-yaml==0.17.34 +ruamel-yaml==0.17.35 # via # maggma # pymatgen @@ -226,9 +214,7 @@ six==1.16.0 sniffio==1.3.0 # via anyio spglib==2.1.0 - # via - # emmet-core - # pymatgen + # via pymatgen sshtunnel==0.4.0 # via maggma starlette==0.27.0 @@ -247,7 +233,6 @@ typing-extensions==4.8.0 # via # emmet-core # fastapi - # mp-api # mp-api (pyproject.toml) # pydantic # pydantic-core diff --git a/requirements/requirements-ubuntu-latest_py3.11_extras.txt b/requirements/requirements-ubuntu-latest_py3.11_extras.txt index 85e3c166..6cf00007 100644 --- a/requirements/requirements-ubuntu-latest_py3.11_extras.txt +++ b/requirements/requirements-ubuntu-latest_py3.11_extras.txt @@ -40,11 +40,11 @@ blinker==1.6.2 # via flask boltons==23.0.0 # via mpcontribs-client -boto3==1.28.59 +boto3==1.28.61 # via # maggma # mp-api (pyproject.toml) -botocore==1.31.59 +botocore==1.31.61 # via # boto3 # s3transfer @@ -73,8 +73,6 @@ click==8.1.7 # flask # mongogrant # uvicorn -cmake==3.27.6 - # via triton contourpy==1.1.1 # via matplotlib coverage[toml]==7.3.2 @@ -85,7 +83,7 @@ custodian==2023.7.22 # via mp-api (pyproject.toml) cycler==0.12.0 # via matplotlib -cython==3.0.2 +cython==3.0.3 # via chgnet decorator==5.1.1 # via ipython @@ -98,10 +96,8 @@ dnspython==2.4.2 # maggma # pyisemail # pymongo -emmet-core[all]==0.69.5 - # via - # mp-api - # mp-api (pyproject.toml) +emmet-core[all]==0.69.6 + # via mp-api (pyproject.toml) executing==2.0.0 # via stack-data fastapi==0.103.2 @@ -119,7 +115,7 @@ flask==3.0.0 # via mongogrant flatten-dict==0.4.2 # via mpcontribs-client -fonttools==4.43.0 +fonttools==4.43.1 # via matplotlib fqdn==1.5.1 # via jsonschema @@ -128,7 +124,9 @@ frozenlist==1.4.0 # aiohttp # aiosignal fsspec[http]==2023.9.2 - # via pytorch-lightning + # via + # pytorch-lightning + # torch future==0.18.3 # via # matminer @@ -192,17 +190,13 @@ lightning-utilities==0.9.0 # via # pytorch-lightning # torchmetrics -lit==17.0.2 - # via triton -maggma==0.57.0 - # via - # mp-api - # mp-api (pyproject.toml) +maggma==0.57.1 + # via mp-api (pyproject.toml) markupsafe==2.1.3 # via # jinja2 # werkzeug -matcalc[models]==0.0.3 +matcalc==0.0.3 # via emmet-core matgl==0.8.5 # via emmet-core @@ -229,12 +223,9 @@ monty==2023.9.25 # emmet-core # maggma # matminer - # mp-api # mp-api (pyproject.toml) # pymatgen # robocrys -mp-api==0.37.1 - # via pymatgen mpcontribs-client==5.5.1 # via mp-api (pyproject.toml) mpmath==1.3.0 @@ -244,7 +235,6 @@ msgpack==1.0.7 # bravado # bravado-core # maggma - # mp-api # mp-api (pyproject.toml) multidict==6.0.4 # via @@ -285,32 +275,38 @@ numpy==1.26.0 # shapely # spglib # torchmetrics -nvidia-cublas-cu11==11.10.3.66 +nvidia-cublas-cu12==12.1.3.1 # via - # nvidia-cudnn-cu11 - # nvidia-cusolver-cu11 + # nvidia-cudnn-cu12 + # nvidia-cusolver-cu12 # torch -nvidia-cuda-cupti-cu11==11.7.101 +nvidia-cuda-cupti-cu12==12.1.105 # via torch -nvidia-cuda-nvrtc-cu11==11.7.99 +nvidia-cuda-nvrtc-cu12==12.1.105 # via torch -nvidia-cuda-runtime-cu11==11.7.99 +nvidia-cuda-runtime-cu12==12.1.105 # via torch -nvidia-cudnn-cu11==8.5.0.96 +nvidia-cudnn-cu12==8.9.2.26 # via torch -nvidia-cufft-cu11==10.9.0.58 +nvidia-cufft-cu12==11.0.2.54 # via torch -nvidia-curand-cu11==10.2.10.91 +nvidia-curand-cu12==10.3.2.106 # via torch -nvidia-cusolver-cu11==11.4.0.1 - # via torch -nvidia-cusparse-cu11==11.7.4.91 +nvidia-cusolver-cu12==11.4.5.107 # via torch +nvidia-cusparse-cu12==12.1.0.106 + # via + # nvidia-cusolver-cu12 + # torch nvidia-ml-py3==7.352.0 # via chgnet -nvidia-nccl-cu11==2.14.3 +nvidia-nccl-cu12==2.18.1 # via torch -nvidia-nvtx-cu11==11.7.91 +nvidia-nvjitlink-cu12==12.2.140 + # via + # nvidia-cusolver-cu12 + # nvidia-cusparse-cu12 +nvidia-nvtx-cu12==12.1.105 # via torch orjson==3.9.7 # via maggma @@ -384,9 +380,7 @@ pydantic==2.4.2 # maggma # pydantic-settings pydantic-core==2.10.1 - # via - # emmet-core - # pydantic + # via pydantic pydantic-settings==2.0.3 # via # emmet-core @@ -399,14 +393,13 @@ pygments==2.16.1 # via ipython pyisemail==2.0.1 # via mpcontribs-client -pymatgen==2023.9.10 +pymatgen==2023.10.4 # via # chgnet # emmet-core # matcalc # matgl # matminer - # mp-api # mp-api (pyproject.toml) # mpcontribs-client # pymatgen-analysis-alloys @@ -464,7 +457,7 @@ pyyaml==6.0.1 # pybtex # pytorch-lightning # swagger-spec-validator -pyzmq==24.0.1 +pyzmq==25.1.1 # via maggma referencing==0.30.2 # via @@ -478,7 +471,6 @@ requests==2.31.0 # fsspec # matminer # mongogrant - # mp-api # mp-api (pyproject.toml) # pymatgen # requests-futures @@ -490,11 +482,11 @@ rfc3987==1.3.8 # via jsonschema robocrys==0.2.8 # via emmet-core -rpds-py==0.10.3 +rpds-py==0.10.4 # via # jsonschema # referencing -ruamel-yaml==0.17.34 +ruamel-yaml==0.17.35 # via # custodian # maggma @@ -523,7 +515,7 @@ sentry-sdk==1.31.0 # via custodian shapely==2.0.1 # via pymatgen-analysis-alloys -simplejson==3.19.1 +simplejson==3.19.2 # via # bravado # bravado-core @@ -541,7 +533,6 @@ sniffio==1.3.0 # via anyio spglib==2.1.0 # via - # emmet-core # phonopy # pymatgen # robocrys @@ -567,13 +558,12 @@ tenacity==8.2.3 # via plotly threadpoolctl==3.2.0 # via scikit-learn -torch==2.0.1 +torch==2.1.0 # via # chgnet # matgl # pytorch-lightning # torchmetrics - # triton torchmetrics==1.2.0 # via pytorch-lightning tqdm==4.66.1 @@ -588,7 +578,7 @@ traitlets==5.11.2 # via # ipython # matplotlib-inline -triton==2.0.0 +triton==2.1.0 # via torch types-pkg-resources==0.1.3 # via mp-api (pyproject.toml) @@ -605,7 +595,6 @@ typing-extensions==4.8.0 # fastapi # inflect # lightning-utilities - # mp-api # mp-api (pyproject.toml) # mypy # pydantic @@ -635,14 +624,6 @@ webcolors==1.13 # via jsonschema werkzeug==3.0.0 # via flask -wheel==0.41.2 - # via - # nvidia-cublas-cu11 - # nvidia-cuda-cupti-cu11 - # nvidia-cuda-runtime-cu11 - # nvidia-curand-cu11 - # nvidia-cusparse-cu11 - # nvidia-nvtx-cu11 yarl==1.9.2 # via aiohttp diff --git a/requirements/requirements-ubuntu-latest_py3.9.txt b/requirements/requirements-ubuntu-latest_py3.9.txt index 98d9447e..9d3e3c64 100644 --- a/requirements/requirements-ubuntu-latest_py3.9.txt +++ b/requirements/requirements-ubuntu-latest_py3.9.txt @@ -20,9 +20,9 @@ bcrypt==4.0.1 # via paramiko blinker==1.6.2 # via flask -boto3==1.28.59 +boto3==1.28.61 # via maggma -botocore==1.31.59 +botocore==1.31.61 # via # boto3 # s3transfer @@ -49,17 +49,15 @@ dnspython==2.4.2 # via # maggma # pymongo -emmet-core==0.69.5 - # via - # mp-api - # mp-api (pyproject.toml) +emmet-core==0.69.6 + # via mp-api (pyproject.toml) exceptiongroup==1.1.3 # via anyio fastapi==0.103.2 # via maggma flask==3.0.0 # via mongogrant -fonttools==4.43.0 +fonttools==4.43.1 # via matplotlib future==0.18.3 # via uncertainties @@ -91,10 +89,8 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex -maggma==0.57.0 - # via - # mp-api - # mp-api (pyproject.toml) +maggma==0.57.1 + # via mp-api (pyproject.toml) markupsafe==2.1.3 # via # jinja2 @@ -109,17 +105,13 @@ monty==2023.9.25 # via # emmet-core # maggma - # mp-api # mp-api (pyproject.toml) # pymatgen -mp-api==0.37.1 - # via pymatgen mpmath==1.3.0 # via sympy msgpack==1.0.7 # via # maggma - # mp-api # mp-api (pyproject.toml) networkx==3.1 # via pymatgen @@ -162,19 +154,16 @@ pydantic==2.4.2 # maggma # pydantic-settings pydantic-core==2.10.1 - # via - # emmet-core - # pydantic + # via pydantic pydantic-settings==2.0.3 # via # emmet-core # maggma pydash==7.0.6 # via maggma -pymatgen==2023.9.10 +pymatgen==2023.10.4 # via # emmet-core - # mp-api # mp-api (pyproject.toml) pymongo==4.5.0 # via @@ -196,7 +185,7 @@ pytz==2023.3.post1 # via pandas pyyaml==6.0.1 # via pybtex -pyzmq==24.0.1 +pyzmq==25.1.1 # via maggma referencing==0.30.2 # via @@ -205,14 +194,13 @@ referencing==0.30.2 requests==2.31.0 # via # mongogrant - # mp-api # mp-api (pyproject.toml) # pymatgen -rpds-py==0.10.3 +rpds-py==0.10.4 # via # jsonschema # referencing -ruamel-yaml==0.17.34 +ruamel-yaml==0.17.35 # via # maggma # pymatgen @@ -232,9 +220,7 @@ six==1.16.0 sniffio==1.3.0 # via anyio spglib==2.1.0 - # via - # emmet-core - # pymatgen + # via pymatgen sshtunnel==0.4.0 # via maggma starlette==0.27.0 @@ -254,7 +240,6 @@ typing-extensions==4.8.0 # aioitertools # emmet-core # fastapi - # mp-api # mp-api (pyproject.toml) # pydantic # pydantic-core diff --git a/requirements/requirements-ubuntu-latest_py3.9_extras.txt b/requirements/requirements-ubuntu-latest_py3.9_extras.txt index 7c1835db..1ff4f4b0 100644 --- a/requirements/requirements-ubuntu-latest_py3.9_extras.txt +++ b/requirements/requirements-ubuntu-latest_py3.9_extras.txt @@ -40,11 +40,11 @@ blinker==1.6.2 # via flask boltons==23.0.0 # via mpcontribs-client -boto3==1.28.59 +boto3==1.28.61 # via # maggma # mp-api (pyproject.toml) -botocore==1.31.59 +botocore==1.31.61 # via # boto3 # s3transfer @@ -73,8 +73,6 @@ click==8.1.7 # flask # mongogrant # uvicorn -cmake==3.27.6 - # via triton contourpy==1.1.1 # via matplotlib coverage[toml]==7.3.2 @@ -85,7 +83,7 @@ custodian==2023.7.22 # via mp-api (pyproject.toml) cycler==0.12.0 # via matplotlib -cython==3.0.2 +cython==3.0.3 # via chgnet decorator==5.1.1 # via ipython @@ -98,10 +96,8 @@ dnspython==2.4.2 # maggma # pyisemail # pymongo -emmet-core[all]==0.69.5 - # via - # mp-api - # mp-api (pyproject.toml) +emmet-core[all]==0.69.6 + # via mp-api (pyproject.toml) exceptiongroup==1.1.3 # via # anyio @@ -124,7 +120,7 @@ flask==3.0.0 # via mongogrant flatten-dict==0.4.2 # via mpcontribs-client -fonttools==4.43.0 +fonttools==4.43.1 # via matplotlib fqdn==1.5.1 # via jsonschema @@ -133,7 +129,9 @@ frozenlist==1.4.0 # aiohttp # aiosignal fsspec[http]==2023.9.2 - # via pytorch-lightning + # via + # pytorch-lightning + # torch future==0.18.3 # via # matminer @@ -201,17 +199,13 @@ lightning-utilities==0.9.0 # via # pytorch-lightning # torchmetrics -lit==17.0.2 - # via triton -maggma==0.57.0 - # via - # mp-api - # mp-api (pyproject.toml) +maggma==0.57.1 + # via mp-api (pyproject.toml) markupsafe==2.1.3 # via # jinja2 # werkzeug -matcalc[models]==0.0.3 +matcalc==0.0.3 # via emmet-core matgl==0.8.5 # via emmet-core @@ -238,12 +232,9 @@ monty==2023.9.25 # emmet-core # maggma # matminer - # mp-api # mp-api (pyproject.toml) # pymatgen # robocrys -mp-api==0.37.1 - # via pymatgen mpcontribs-client==5.5.1 # via mp-api (pyproject.toml) mpmath==1.3.0 @@ -253,7 +244,6 @@ msgpack==1.0.7 # bravado # bravado-core # maggma - # mp-api # mp-api (pyproject.toml) multidict==6.0.4 # via @@ -294,32 +284,38 @@ numpy==1.26.0 # shapely # spglib # torchmetrics -nvidia-cublas-cu11==11.10.3.66 +nvidia-cublas-cu12==12.1.3.1 # via - # nvidia-cudnn-cu11 - # nvidia-cusolver-cu11 + # nvidia-cudnn-cu12 + # nvidia-cusolver-cu12 # torch -nvidia-cuda-cupti-cu11==11.7.101 +nvidia-cuda-cupti-cu12==12.1.105 # via torch -nvidia-cuda-nvrtc-cu11==11.7.99 +nvidia-cuda-nvrtc-cu12==12.1.105 # via torch -nvidia-cuda-runtime-cu11==11.7.99 +nvidia-cuda-runtime-cu12==12.1.105 # via torch -nvidia-cudnn-cu11==8.5.0.96 +nvidia-cudnn-cu12==8.9.2.26 # via torch -nvidia-cufft-cu11==10.9.0.58 +nvidia-cufft-cu12==11.0.2.54 # via torch -nvidia-curand-cu11==10.2.10.91 +nvidia-curand-cu12==10.3.2.106 # via torch -nvidia-cusolver-cu11==11.4.0.1 - # via torch -nvidia-cusparse-cu11==11.7.4.91 +nvidia-cusolver-cu12==11.4.5.107 # via torch +nvidia-cusparse-cu12==12.1.0.106 + # via + # nvidia-cusolver-cu12 + # torch nvidia-ml-py3==7.352.0 # via chgnet -nvidia-nccl-cu11==2.14.3 +nvidia-nccl-cu12==2.18.1 # via torch -nvidia-nvtx-cu11==11.7.91 +nvidia-nvjitlink-cu12==12.2.140 + # via + # nvidia-cusolver-cu12 + # nvidia-cusparse-cu12 +nvidia-nvtx-cu12==12.1.105 # via torch orjson==3.9.7 # via maggma @@ -393,9 +389,7 @@ pydantic==2.4.2 # maggma # pydantic-settings pydantic-core==2.10.1 - # via - # emmet-core - # pydantic + # via pydantic pydantic-settings==2.0.3 # via # emmet-core @@ -408,14 +402,13 @@ pygments==2.16.1 # via ipython pyisemail==2.0.1 # via mpcontribs-client -pymatgen==2023.9.10 +pymatgen==2023.10.4 # via # chgnet # emmet-core # matcalc # matgl # matminer - # mp-api # mp-api (pyproject.toml) # mpcontribs-client # pymatgen-analysis-alloys @@ -473,7 +466,7 @@ pyyaml==6.0.1 # pybtex # pytorch-lightning # swagger-spec-validator -pyzmq==24.0.1 +pyzmq==25.1.1 # via maggma referencing==0.30.2 # via @@ -487,7 +480,6 @@ requests==2.31.0 # fsspec # matminer # mongogrant - # mp-api # mp-api (pyproject.toml) # pymatgen # requests-futures @@ -499,11 +491,11 @@ rfc3987==1.3.8 # via jsonschema robocrys==0.2.8 # via emmet-core -rpds-py==0.10.3 +rpds-py==0.10.4 # via # jsonschema # referencing -ruamel-yaml==0.17.34 +ruamel-yaml==0.17.35 # via # custodian # maggma @@ -532,7 +524,7 @@ sentry-sdk==1.31.0 # via custodian shapely==2.0.1 # via pymatgen-analysis-alloys -simplejson==3.19.1 +simplejson==3.19.2 # via # bravado # bravado-core @@ -550,7 +542,6 @@ sniffio==1.3.0 # via anyio spglib==2.1.0 # via - # emmet-core # phonopy # pymatgen # robocrys @@ -581,13 +572,12 @@ tomli==2.0.1 # coverage # mypy # pytest -torch==2.0.1 +torch==2.1.0 # via # chgnet # matgl # pytorch-lightning # torchmetrics - # triton torchmetrics==1.2.0 # via pytorch-lightning tqdm==4.66.1 @@ -602,7 +592,7 @@ traitlets==5.11.2 # via # ipython # matplotlib-inline -triton==2.0.0 +triton==2.1.0 # via torch types-pkg-resources==0.1.3 # via mp-api (pyproject.toml) @@ -621,7 +611,6 @@ typing-extensions==4.8.0 # inflect # ipython # lightning-utilities - # mp-api # mp-api (pyproject.toml) # mypy # pydantic @@ -653,14 +642,6 @@ webcolors==1.13 # via jsonschema werkzeug==3.0.0 # via flask -wheel==0.41.2 - # via - # nvidia-cublas-cu11 - # nvidia-cuda-cupti-cu11 - # nvidia-cuda-runtime-cu11 - # nvidia-curand-cu11 - # nvidia-cusparse-cu11 - # nvidia-nvtx-cu11 yarl==1.9.2 # via aiohttp zipp==3.17.0 diff --git a/requirements/requirements-windows-latest_py3.10.txt b/requirements/requirements-windows-latest_py3.10.txt index ef56600b..f1d55f29 100644 --- a/requirements/requirements-windows-latest_py3.10.txt +++ b/requirements/requirements-windows-latest_py3.10.txt @@ -20,9 +20,9 @@ bcrypt==4.0.1 # via paramiko blinker==1.6.2 # via flask -boto3==1.28.59 +boto3==1.28.61 # via maggma -botocore==1.31.59 +botocore==1.31.61 # via # boto3 # s3transfer @@ -53,17 +53,15 @@ dnspython==2.4.2 # via # maggma # pymongo -emmet-core==0.69.5 - # via - # mp-api - # mp-api (pyproject.toml) +emmet-core==0.69.6 + # via mp-api (pyproject.toml) exceptiongroup==1.1.3 # via anyio fastapi==0.103.2 # via maggma flask==3.0.0 # via mongogrant -fonttools==4.43.0 +fonttools==4.43.1 # via matplotlib future==0.18.3 # via uncertainties @@ -91,10 +89,8 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex -maggma==0.57.0 - # via - # mp-api - # mp-api (pyproject.toml) +maggma==0.57.1 + # via mp-api (pyproject.toml) markupsafe==2.1.3 # via # jinja2 @@ -109,17 +105,13 @@ monty==2023.9.25 # via # emmet-core # maggma - # mp-api # mp-api (pyproject.toml) # pymatgen -mp-api==0.37.1 - # via pymatgen mpmath==1.3.0 # via sympy msgpack==1.0.7 # via # maggma - # mp-api # mp-api (pyproject.toml) networkx==3.1 # via pymatgen @@ -162,19 +154,16 @@ pydantic==2.4.2 # maggma # pydantic-settings pydantic-core==2.10.1 - # via - # emmet-core - # pydantic + # via pydantic pydantic-settings==2.0.3 # via # emmet-core # maggma pydash==7.0.6 # via maggma -pymatgen==2023.9.10 +pymatgen==2023.10.4 # via # emmet-core - # mp-api # mp-api (pyproject.toml) pymongo==4.5.0 # via @@ -196,7 +185,7 @@ pytz==2023.3.post1 # via pandas pyyaml==6.0.1 # via pybtex -pyzmq==24.0.1 +pyzmq==25.1.1 # via maggma referencing==0.30.2 # via @@ -205,14 +194,13 @@ referencing==0.30.2 requests==2.31.0 # via # mongogrant - # mp-api # mp-api (pyproject.toml) # pymatgen -rpds-py==0.10.3 +rpds-py==0.10.4 # via # jsonschema # referencing -ruamel-yaml==0.17.34 +ruamel-yaml==0.17.35 # via # maggma # pymatgen @@ -232,9 +220,7 @@ six==1.16.0 sniffio==1.3.0 # via anyio spglib==2.1.0 - # via - # emmet-core - # pymatgen + # via pymatgen sshtunnel==0.4.0 # via maggma starlette==0.27.0 @@ -253,7 +239,6 @@ typing-extensions==4.8.0 # via # emmet-core # fastapi - # mp-api # mp-api (pyproject.toml) # pydantic # pydantic-core diff --git a/requirements/requirements-windows-latest_py3.10_extras.txt b/requirements/requirements-windows-latest_py3.10_extras.txt index 1ad768fe..fefebfde 100644 --- a/requirements/requirements-windows-latest_py3.10_extras.txt +++ b/requirements/requirements-windows-latest_py3.10_extras.txt @@ -40,11 +40,11 @@ blinker==1.6.2 # via flask boltons==23.0.0 # via mpcontribs-client -boto3==1.28.59 +boto3==1.28.61 # via # maggma # mp-api (pyproject.toml) -botocore==1.31.59 +botocore==1.31.61 # via # boto3 # s3transfer @@ -89,7 +89,7 @@ custodian==2023.7.22 # via mp-api (pyproject.toml) cycler==0.12.0 # via matplotlib -cython==3.0.2 +cython==3.0.3 # via chgnet decorator==5.1.1 # via ipython @@ -102,10 +102,8 @@ dnspython==2.4.2 # maggma # pyisemail # pymongo -emmet-core[all]==0.69.5 - # via - # mp-api - # mp-api (pyproject.toml) +emmet-core[all]==0.69.6 + # via mp-api (pyproject.toml) exceptiongroup==1.1.3 # via # anyio @@ -127,7 +125,7 @@ flask==3.0.0 # via mongogrant flatten-dict==0.4.2 # via mpcontribs-client -fonttools==4.43.0 +fonttools==4.43.1 # via matplotlib fqdn==1.5.1 # via jsonschema @@ -136,7 +134,9 @@ frozenlist==1.4.0 # aiohttp # aiosignal fsspec[http]==2023.9.2 - # via pytorch-lightning + # via + # pytorch-lightning + # torch future==0.18.3 # via # matminer @@ -200,15 +200,13 @@ lightning-utilities==0.9.0 # via # pytorch-lightning # torchmetrics -maggma==0.57.0 - # via - # mp-api - # mp-api (pyproject.toml) +maggma==0.57.1 + # via mp-api (pyproject.toml) markupsafe==2.1.3 # via # jinja2 # werkzeug -matcalc[models]==0.0.3 +matcalc==0.0.3 # via emmet-core matgl==0.8.5 # via emmet-core @@ -235,12 +233,9 @@ monty==2023.9.25 # emmet-core # maggma # matminer - # mp-api # mp-api (pyproject.toml) # pymatgen # robocrys -mp-api==0.37.1 - # via pymatgen mpcontribs-client==5.5.1 # via mp-api (pyproject.toml) mpmath==1.3.0 @@ -250,7 +245,6 @@ msgpack==1.0.7 # bravado # bravado-core # maggma - # mp-api # mp-api (pyproject.toml) multidict==6.0.4 # via @@ -361,9 +355,7 @@ pydantic==2.4.2 # maggma # pydantic-settings pydantic-core==2.10.1 - # via - # emmet-core - # pydantic + # via pydantic pydantic-settings==2.0.3 # via # emmet-core @@ -376,14 +368,13 @@ pygments==2.16.1 # via ipython pyisemail==2.0.1 # via mpcontribs-client -pymatgen==2023.9.10 +pymatgen==2023.10.4 # via # chgnet # emmet-core # matcalc # matgl # matminer - # mp-api # mp-api (pyproject.toml) # mpcontribs-client # pymatgen-analysis-alloys @@ -441,7 +432,7 @@ pyyaml==6.0.1 # pybtex # pytorch-lightning # swagger-spec-validator -pyzmq==24.0.1 +pyzmq==25.1.1 # via maggma referencing==0.30.2 # via @@ -455,7 +446,6 @@ requests==2.31.0 # fsspec # matminer # mongogrant - # mp-api # mp-api (pyproject.toml) # pymatgen # requests-futures @@ -467,11 +457,11 @@ rfc3987==1.3.8 # via jsonschema robocrys==0.2.8 # via emmet-core -rpds-py==0.10.3 +rpds-py==0.10.4 # via # jsonschema # referencing -ruamel-yaml==0.17.34 +ruamel-yaml==0.17.35 # via # custodian # maggma @@ -500,7 +490,7 @@ sentry-sdk==1.31.0 # via custodian shapely==2.0.1 # via pymatgen-analysis-alloys -simplejson==3.19.1 +simplejson==3.19.2 # via # bravado # bravado-core @@ -518,7 +508,6 @@ sniffio==1.3.0 # via anyio spglib==2.1.0 # via - # emmet-core # phonopy # pymatgen # robocrys @@ -549,7 +538,7 @@ tomli==2.0.1 # coverage # mypy # pytest -torch==2.0.1 +torch==2.1.0 # via # chgnet # matgl @@ -584,7 +573,6 @@ typing-extensions==4.8.0 # fastapi # inflect # lightning-utilities - # mp-api # mp-api (pyproject.toml) # mypy # pydantic diff --git a/requirements/requirements-windows-latest_py3.11.txt b/requirements/requirements-windows-latest_py3.11.txt index 53e49f57..f6d67f93 100644 --- a/requirements/requirements-windows-latest_py3.11.txt +++ b/requirements/requirements-windows-latest_py3.11.txt @@ -20,9 +20,9 @@ bcrypt==4.0.1 # via paramiko blinker==1.6.2 # via flask -boto3==1.28.59 +boto3==1.28.61 # via maggma -botocore==1.31.59 +botocore==1.31.61 # via # boto3 # s3transfer @@ -53,15 +53,13 @@ dnspython==2.4.2 # via # maggma # pymongo -emmet-core==0.69.5 - # via - # mp-api - # mp-api (pyproject.toml) +emmet-core==0.69.6 + # via mp-api (pyproject.toml) fastapi==0.103.2 # via maggma flask==3.0.0 # via mongogrant -fonttools==4.43.0 +fonttools==4.43.1 # via matplotlib future==0.18.3 # via uncertainties @@ -89,10 +87,8 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex -maggma==0.57.0 - # via - # mp-api - # mp-api (pyproject.toml) +maggma==0.57.1 + # via mp-api (pyproject.toml) markupsafe==2.1.3 # via # jinja2 @@ -107,17 +103,13 @@ monty==2023.9.25 # via # emmet-core # maggma - # mp-api # mp-api (pyproject.toml) # pymatgen -mp-api==0.37.1 - # via pymatgen mpmath==1.3.0 # via sympy msgpack==1.0.7 # via # maggma - # mp-api # mp-api (pyproject.toml) networkx==3.1 # via pymatgen @@ -160,19 +152,16 @@ pydantic==2.4.2 # maggma # pydantic-settings pydantic-core==2.10.1 - # via - # emmet-core - # pydantic + # via pydantic pydantic-settings==2.0.3 # via # emmet-core # maggma pydash==7.0.6 # via maggma -pymatgen==2023.9.10 +pymatgen==2023.10.4 # via # emmet-core - # mp-api # mp-api (pyproject.toml) pymongo==4.5.0 # via @@ -194,7 +183,7 @@ pytz==2023.3.post1 # via pandas pyyaml==6.0.1 # via pybtex -pyzmq==24.0.1 +pyzmq==25.1.1 # via maggma referencing==0.30.2 # via @@ -203,14 +192,13 @@ referencing==0.30.2 requests==2.31.0 # via # mongogrant - # mp-api # mp-api (pyproject.toml) # pymatgen -rpds-py==0.10.3 +rpds-py==0.10.4 # via # jsonschema # referencing -ruamel-yaml==0.17.34 +ruamel-yaml==0.17.35 # via # maggma # pymatgen @@ -230,9 +218,7 @@ six==1.16.0 sniffio==1.3.0 # via anyio spglib==2.1.0 - # via - # emmet-core - # pymatgen + # via pymatgen sshtunnel==0.4.0 # via maggma starlette==0.27.0 @@ -251,7 +237,6 @@ typing-extensions==4.8.0 # via # emmet-core # fastapi - # mp-api # mp-api (pyproject.toml) # pydantic # pydantic-core diff --git a/requirements/requirements-windows-latest_py3.11_extras.txt b/requirements/requirements-windows-latest_py3.11_extras.txt index 55392a99..7265d245 100644 --- a/requirements/requirements-windows-latest_py3.11_extras.txt +++ b/requirements/requirements-windows-latest_py3.11_extras.txt @@ -40,11 +40,11 @@ blinker==1.6.2 # via flask boltons==23.0.0 # via mpcontribs-client -boto3==1.28.59 +boto3==1.28.61 # via # maggma # mp-api (pyproject.toml) -botocore==1.31.59 +botocore==1.31.61 # via # boto3 # s3transfer @@ -89,7 +89,7 @@ custodian==2023.7.22 # via mp-api (pyproject.toml) cycler==0.12.0 # via matplotlib -cython==3.0.2 +cython==3.0.3 # via chgnet decorator==5.1.1 # via ipython @@ -102,10 +102,8 @@ dnspython==2.4.2 # maggma # pyisemail # pymongo -emmet-core[all]==0.69.5 - # via - # mp-api - # mp-api (pyproject.toml) +emmet-core[all]==0.69.6 + # via mp-api (pyproject.toml) executing==2.0.0 # via stack-data fastapi==0.103.2 @@ -122,7 +120,7 @@ flask==3.0.0 # via mongogrant flatten-dict==0.4.2 # via mpcontribs-client -fonttools==4.43.0 +fonttools==4.43.1 # via matplotlib fqdn==1.5.1 # via jsonschema @@ -131,7 +129,9 @@ frozenlist==1.4.0 # aiohttp # aiosignal fsspec[http]==2023.9.2 - # via pytorch-lightning + # via + # pytorch-lightning + # torch future==0.18.3 # via # matminer @@ -195,15 +195,13 @@ lightning-utilities==0.9.0 # via # pytorch-lightning # torchmetrics -maggma==0.57.0 - # via - # mp-api - # mp-api (pyproject.toml) +maggma==0.57.1 + # via mp-api (pyproject.toml) markupsafe==2.1.3 # via # jinja2 # werkzeug -matcalc[models]==0.0.3 +matcalc==0.0.3 # via emmet-core matgl==0.8.5 # via emmet-core @@ -230,12 +228,9 @@ monty==2023.9.25 # emmet-core # maggma # matminer - # mp-api # mp-api (pyproject.toml) # pymatgen # robocrys -mp-api==0.37.1 - # via pymatgen mpcontribs-client==5.5.1 # via mp-api (pyproject.toml) mpmath==1.3.0 @@ -245,7 +240,6 @@ msgpack==1.0.7 # bravado # bravado-core # maggma - # mp-api # mp-api (pyproject.toml) multidict==6.0.4 # via @@ -356,9 +350,7 @@ pydantic==2.4.2 # maggma # pydantic-settings pydantic-core==2.10.1 - # via - # emmet-core - # pydantic + # via pydantic pydantic-settings==2.0.3 # via # emmet-core @@ -371,14 +363,13 @@ pygments==2.16.1 # via ipython pyisemail==2.0.1 # via mpcontribs-client -pymatgen==2023.9.10 +pymatgen==2023.10.4 # via # chgnet # emmet-core # matcalc # matgl # matminer - # mp-api # mp-api (pyproject.toml) # mpcontribs-client # pymatgen-analysis-alloys @@ -436,7 +427,7 @@ pyyaml==6.0.1 # pybtex # pytorch-lightning # swagger-spec-validator -pyzmq==24.0.1 +pyzmq==25.1.1 # via maggma referencing==0.30.2 # via @@ -450,7 +441,6 @@ requests==2.31.0 # fsspec # matminer # mongogrant - # mp-api # mp-api (pyproject.toml) # pymatgen # requests-futures @@ -462,11 +452,11 @@ rfc3987==1.3.8 # via jsonschema robocrys==0.2.8 # via emmet-core -rpds-py==0.10.3 +rpds-py==0.10.4 # via # jsonschema # referencing -ruamel-yaml==0.17.34 +ruamel-yaml==0.17.35 # via # custodian # maggma @@ -495,7 +485,7 @@ sentry-sdk==1.31.0 # via custodian shapely==2.0.1 # via pymatgen-analysis-alloys -simplejson==3.19.1 +simplejson==3.19.2 # via # bravado # bravado-core @@ -513,7 +503,6 @@ sniffio==1.3.0 # via anyio spglib==2.1.0 # via - # emmet-core # phonopy # pymatgen # robocrys @@ -539,7 +528,7 @@ tenacity==8.2.3 # via plotly threadpoolctl==3.2.0 # via scikit-learn -torch==2.0.1 +torch==2.1.0 # via # chgnet # matgl @@ -574,7 +563,6 @@ typing-extensions==4.8.0 # fastapi # inflect # lightning-utilities - # mp-api # mp-api (pyproject.toml) # mypy # pydantic diff --git a/requirements/requirements-windows-latest_py3.9.txt b/requirements/requirements-windows-latest_py3.9.txt index 2db80345..8ba9773c 100644 --- a/requirements/requirements-windows-latest_py3.9.txt +++ b/requirements/requirements-windows-latest_py3.9.txt @@ -20,9 +20,9 @@ bcrypt==4.0.1 # via paramiko blinker==1.6.2 # via flask -boto3==1.28.59 +boto3==1.28.61 # via maggma -botocore==1.31.59 +botocore==1.31.61 # via # boto3 # s3transfer @@ -53,17 +53,15 @@ dnspython==2.4.2 # via # maggma # pymongo -emmet-core==0.69.5 - # via - # mp-api - # mp-api (pyproject.toml) +emmet-core==0.69.6 + # via mp-api (pyproject.toml) exceptiongroup==1.1.3 # via anyio fastapi==0.103.2 # via maggma flask==3.0.0 # via mongogrant -fonttools==4.43.0 +fonttools==4.43.1 # via matplotlib future==0.18.3 # via uncertainties @@ -95,10 +93,8 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex -maggma==0.57.0 - # via - # mp-api - # mp-api (pyproject.toml) +maggma==0.57.1 + # via mp-api (pyproject.toml) markupsafe==2.1.3 # via # jinja2 @@ -113,17 +109,13 @@ monty==2023.9.25 # via # emmet-core # maggma - # mp-api # mp-api (pyproject.toml) # pymatgen -mp-api==0.37.1 - # via pymatgen mpmath==1.3.0 # via sympy msgpack==1.0.7 # via # maggma - # mp-api # mp-api (pyproject.toml) networkx==3.1 # via pymatgen @@ -166,19 +158,16 @@ pydantic==2.4.2 # maggma # pydantic-settings pydantic-core==2.10.1 - # via - # emmet-core - # pydantic + # via pydantic pydantic-settings==2.0.3 # via # emmet-core # maggma pydash==7.0.6 # via maggma -pymatgen==2023.9.10 +pymatgen==2023.10.4 # via # emmet-core - # mp-api # mp-api (pyproject.toml) pymongo==4.5.0 # via @@ -200,7 +189,7 @@ pytz==2023.3.post1 # via pandas pyyaml==6.0.1 # via pybtex -pyzmq==24.0.1 +pyzmq==25.1.1 # via maggma referencing==0.30.2 # via @@ -209,14 +198,13 @@ referencing==0.30.2 requests==2.31.0 # via # mongogrant - # mp-api # mp-api (pyproject.toml) # pymatgen -rpds-py==0.10.3 +rpds-py==0.10.4 # via # jsonschema # referencing -ruamel-yaml==0.17.34 +ruamel-yaml==0.17.35 # via # maggma # pymatgen @@ -236,9 +224,7 @@ six==1.16.0 sniffio==1.3.0 # via anyio spglib==2.1.0 - # via - # emmet-core - # pymatgen + # via pymatgen sshtunnel==0.4.0 # via maggma starlette==0.27.0 @@ -258,7 +244,6 @@ typing-extensions==4.8.0 # aioitertools # emmet-core # fastapi - # mp-api # mp-api (pyproject.toml) # pydantic # pydantic-core diff --git a/requirements/requirements-windows-latest_py3.9_extras.txt b/requirements/requirements-windows-latest_py3.9_extras.txt index 29e65eb8..ad795fc4 100644 --- a/requirements/requirements-windows-latest_py3.9_extras.txt +++ b/requirements/requirements-windows-latest_py3.9_extras.txt @@ -40,11 +40,11 @@ blinker==1.6.2 # via flask boltons==23.0.0 # via mpcontribs-client -boto3==1.28.59 +boto3==1.28.61 # via # maggma # mp-api (pyproject.toml) -botocore==1.31.59 +botocore==1.31.61 # via # boto3 # s3transfer @@ -89,7 +89,7 @@ custodian==2023.7.22 # via mp-api (pyproject.toml) cycler==0.12.0 # via matplotlib -cython==3.0.2 +cython==3.0.3 # via chgnet decorator==5.1.1 # via ipython @@ -102,10 +102,8 @@ dnspython==2.4.2 # maggma # pyisemail # pymongo -emmet-core[all]==0.69.5 - # via - # mp-api - # mp-api (pyproject.toml) +emmet-core[all]==0.69.6 + # via mp-api (pyproject.toml) exceptiongroup==1.1.3 # via # anyio @@ -127,7 +125,7 @@ flask==3.0.0 # via mongogrant flatten-dict==0.4.2 # via mpcontribs-client -fonttools==4.43.0 +fonttools==4.43.1 # via matplotlib fqdn==1.5.1 # via jsonschema @@ -136,7 +134,9 @@ frozenlist==1.4.0 # aiohttp # aiosignal fsspec[http]==2023.9.2 - # via pytorch-lightning + # via + # pytorch-lightning + # torch future==0.18.3 # via # matminer @@ -204,15 +204,13 @@ lightning-utilities==0.9.0 # via # pytorch-lightning # torchmetrics -maggma==0.57.0 - # via - # mp-api - # mp-api (pyproject.toml) +maggma==0.57.1 + # via mp-api (pyproject.toml) markupsafe==2.1.3 # via # jinja2 # werkzeug -matcalc[models]==0.0.3 +matcalc==0.0.3 # via emmet-core matgl==0.8.5 # via emmet-core @@ -239,12 +237,9 @@ monty==2023.9.25 # emmet-core # maggma # matminer - # mp-api # mp-api (pyproject.toml) # pymatgen # robocrys -mp-api==0.37.1 - # via pymatgen mpcontribs-client==5.5.1 # via mp-api (pyproject.toml) mpmath==1.3.0 @@ -254,7 +249,6 @@ msgpack==1.0.7 # bravado # bravado-core # maggma - # mp-api # mp-api (pyproject.toml) multidict==6.0.4 # via @@ -365,9 +359,7 @@ pydantic==2.4.2 # maggma # pydantic-settings pydantic-core==2.10.1 - # via - # emmet-core - # pydantic + # via pydantic pydantic-settings==2.0.3 # via # emmet-core @@ -380,14 +372,13 @@ pygments==2.16.1 # via ipython pyisemail==2.0.1 # via mpcontribs-client -pymatgen==2023.9.10 +pymatgen==2023.10.4 # via # chgnet # emmet-core # matcalc # matgl # matminer - # mp-api # mp-api (pyproject.toml) # mpcontribs-client # pymatgen-analysis-alloys @@ -445,7 +436,7 @@ pyyaml==6.0.1 # pybtex # pytorch-lightning # swagger-spec-validator -pyzmq==24.0.1 +pyzmq==25.1.1 # via maggma referencing==0.30.2 # via @@ -459,7 +450,6 @@ requests==2.31.0 # fsspec # matminer # mongogrant - # mp-api # mp-api (pyproject.toml) # pymatgen # requests-futures @@ -471,11 +461,11 @@ rfc3987==1.3.8 # via jsonschema robocrys==0.2.8 # via emmet-core -rpds-py==0.10.3 +rpds-py==0.10.4 # via # jsonschema # referencing -ruamel-yaml==0.17.34 +ruamel-yaml==0.17.35 # via # custodian # maggma @@ -504,7 +494,7 @@ sentry-sdk==1.31.0 # via custodian shapely==2.0.1 # via pymatgen-analysis-alloys -simplejson==3.19.1 +simplejson==3.19.2 # via # bravado # bravado-core @@ -522,7 +512,6 @@ sniffio==1.3.0 # via anyio spglib==2.1.0 # via - # emmet-core # phonopy # pymatgen # robocrys @@ -553,7 +542,7 @@ tomli==2.0.1 # coverage # mypy # pytest -torch==2.0.1 +torch==2.1.0 # via # chgnet # matgl @@ -590,7 +579,6 @@ typing-extensions==4.8.0 # inflect # ipython # lightning-utilities - # mp-api # mp-api (pyproject.toml) # mypy # pydantic From cc97851eac0bf2ac1a0b4da66f33cff34deb6a63 Mon Sep 17 00:00:00 2001 From: ruoxi Date: Mon, 9 Oct 2023 16:52:36 -0700 Subject: [PATCH 4/6] patch agreed_terms field for user settings (#853) * patch agreed_terms field for user settings * Linting --------- Co-authored-by: munrojm --- mp_api/client/routes/_user_settings.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/mp_api/client/routes/_user_settings.py b/mp_api/client/routes/_user_settings.py index 6c4af0db..5c1ebd2d 100644 --- a/mp_api/client/routes/_user_settings.py +++ b/mp_api/client/routes/_user_settings.py @@ -46,10 +46,11 @@ def patch_user_settings(self, consumer_id, settings): # pragma: no cover "sector", "job_role", "is_email_subscribed", + "agreed_terms", ]: raise ValueError( f"Invalid setting key {key}. Must be one of" - "institution, sector, job_role, is_email_subscribed" + "institution, sector, job_role, is_email_subscribed, agreed_terms" ) body[f"settings.{key}"] = settings[key] From 47fc6087da8253f55adb101b5df3251b6347b2ac Mon Sep 17 00:00:00 2001 From: Jason Munro Date: Tue, 10 Oct 2023 18:08:50 -0700 Subject: [PATCH 5/6] Fix pydantic deserialization issues with root obj (#854) * Fix pydantic deserialization issues with root obj * Linting --- mp_api/client/core/client.py | 7 +++---- 1 file changed, 3 insertions(+), 4 deletions(-) diff --git a/mp_api/client/core/client.py b/mp_api/client/core/client.py index be864b6f..434a49e5 100644 --- a/mp_api/client/core/client.py +++ b/mp_api/client/core/client.py @@ -842,7 +842,7 @@ def _submit_request_and_process( data_model( **{ field: value - for field, value in raw_doc.model_dump().items() + for field, value in dict(raw_doc).items() if field in set_fields } ) @@ -876,9 +876,8 @@ def _submit_request_and_process( ) def _generate_returned_model(self, doc): - set_fields = [ - field for field, _ in doc if field in doc.model_dump(exclude_unset=True) - ] + set_fields = doc.model_fields_set + unset_fields = [field for field in doc.model_fields if field not in set_fields] data_model = create_model( From 9a971c2973ebcb069133004d2fc018fe38be3f8d Mon Sep 17 00:00:00 2001 From: Janosh Riebesell Date: Tue, 17 Oct 2023 14:11:32 -0700 Subject: [PATCH 6/6] Read API key from `pymatgen` config (#856) * use pymatgen.core.SETTINGS.get("PMG_MAPI_KEY") as final api_key fallback * add test_pmg_api_key() * monkeypatch.delenv("MP_API_KEY") * fix test_pmg_api_key not unsetting DEFAULT_API_KEY * fix typo --- .pre-commit-config.yaml | 10 +++--- mp_api/client/mprester.py | 7 ++-- mp_api/client/routes/materials/substrates.py | 2 +- tests/test_mprester.py | 36 ++++++++++++++------ 4 files changed, 37 insertions(+), 18 deletions(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index cab3944d..a3f20b1a 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -6,24 +6,24 @@ ci: repos: - repo: https://github.com/astral-sh/ruff-pre-commit - rev: v0.0.284 + rev: v0.0.292 hooks: - id: ruff args: [--fix, --show-fixes] - repo: https://github.com/psf/black - rev: 23.7.0 + rev: 23.9.1 hooks: - id: black - repo: https://github.com/asottile/blacken-docs - rev: "1.15.0" + rev: "1.16.0" hooks: - id: blacken-docs additional_dependencies: [black>=23.7.0] - repo: https://github.com/pre-commit/pre-commit-hooks - rev: v4.4.0 + rev: v4.5.0 hooks: - id: check-case-conflict - id: check-symlinks @@ -34,7 +34,7 @@ repos: - id: trailing-whitespace - repo: https://github.com/codespell-project/codespell - rev: v2.2.4 + rev: v2.2.6 hooks: - id: codespell stages: [commit, commit-msg] diff --git a/mp_api/client/mprester.py b/mp_api/client/mprester.py index 53797cdf..47008a64 100644 --- a/mp_api/client/mprester.py +++ b/mp_api/client/mprester.py @@ -15,7 +15,7 @@ from packaging import version from pymatgen.analysis.phase_diagram import PhaseDiagram from pymatgen.analysis.pourbaix_diagram import IonEntry -from pymatgen.core import Element, Structure +from pymatgen.core import SETTINGS, Element, Structure from pymatgen.core.ion import Ion from pymatgen.entries.computed_entries import ComputedStructureEntry from pymatgen.io.vasp import Chgcar @@ -165,6 +165,9 @@ def __init__( headers (dict): Custom headers for localhost connections. mute_progress_bars (bool): Whether to mute progress bars. """ + # SETTINGS tries to read API key from ~/.config/.pmgrc.yaml + api_key = api_key or DEFAULT_API_KEY or SETTINGS.get("PMG_MAPI_KEY") + if api_key and len(api_key) != 32: raise ValueError( "Please use a new API key from https://materialsproject.org/api " @@ -172,7 +175,7 @@ def __init__( "API are 16 characters." ) - self.api_key = api_key or DEFAULT_API_KEY + self.api_key = api_key self.endpoint = endpoint self.headers = headers or {} self.session = session or BaseRester._create_session( diff --git a/mp_api/client/routes/materials/substrates.py b/mp_api/client/routes/materials/substrates.py index 33e3e6c2..87d29619 100644 --- a/mp_api/client/routes/materials/substrates.py +++ b/mp_api/client/routes/materials/substrates.py @@ -42,7 +42,7 @@ def search( """Query equations of state docs using a variety of search criteria. Arguments: - area (Tuple[float,float]): Minimum and maximum volume in Ų to consider for the minimim coincident + area (Tuple[float,float]): Minimum and maximum volume in Ų to consider for the minimum coincident interface area range. energy (Tuple[float,float]): Minimum and maximum energy in meV to consider for the elastic energy range. film_id (str): Materials Project ID of the film material. diff --git a/tests/test_mprester.py b/tests/test_mprester.py index 804022ec..0c4d11f2 100644 --- a/tests/test_mprester.py +++ b/tests/test_mprester.py @@ -26,6 +26,8 @@ from mp_api.client import MPRester from mp_api.client.core.settings import MAPIClientSettings +os.environ["MP_API_KEY"] = "test" + @pytest.fixture() def mpr(): @@ -68,14 +70,14 @@ def test_get_materials_ids_references(self, mpr): assert len(data) > 5 def test_get_materials_ids_doc(self, mpr): - mpids = mpr.get_materials_ids("Al2O3") - random.shuffle(mpids) - doc = mpr.materials.get_data_by_id(mpids.pop(0)) + mp_ids = mpr.get_materials_ids("Al2O3") + random.shuffle(mp_ids) + doc = mpr.materials.get_data_by_id(mp_ids.pop(0)) assert doc.formula_pretty == "Al2O3" - mpids = mpr.get_materials_ids("Al-O") - random.shuffle(mpids) - doc = mpr.materials.get_data_by_id(mpids.pop(0)) + mp_ids = mpr.get_materials_ids("Al-O") + random.shuffle(mp_ids) + doc = mpr.materials.get_data_by_id(mp_ids.pop(0)) assert doc.chemsys == "Al-O" def test_get_structures(self, mpr): @@ -99,9 +101,9 @@ def test_find_structure(self, mpr): def test_get_bandstructure_by_material_id(self, mpr): bs = mpr.get_bandstructure_by_material_id("mp-149") assert isinstance(bs, BandStructureSymmLine) - bs_unif = mpr.get_bandstructure_by_material_id("mp-149", line_mode=False) - assert isinstance(bs_unif, BandStructure) - assert not isinstance(bs_unif, BandStructureSymmLine) + bs_uniform = mpr.get_bandstructure_by_material_id("mp-149", line_mode=False) + assert isinstance(bs_uniform, BandStructure) + assert not isinstance(bs_uniform, BandStructureSymmLine) def test_get_dos_by_id(self, mpr): dos = mpr.get_dos_by_material_id("mp-149") @@ -268,7 +270,7 @@ def test_get_ion_entries(self, mpr): itertools.chain.from_iterable(i.elements for i in ion_ref_comps) ) ion_ref_entries = mpr.get_entries_in_chemsys( - list([str(e) for e in ion_ref_elts] + ["O", "H"]) + [*map(str, ion_ref_elts), "O", "H"] ) mpc = MaterialsProjectAqueousCompatibility() ion_ref_entries = mpc.process_entries(ion_ref_entries) @@ -322,3 +324,17 @@ def test_large_list(self, mpr): ] docs = mpr.summary.search(material_ids=mpids, fields=["material_ids"]) assert len(docs) == 15000 + + +def test_pmg_api_key(monkeypatch: pytest.MonkeyPatch): + from pymatgen.core import SETTINGS + + # unset DEFAULT_API_KEY + monkeypatch.setattr("mp_api.client.mprester.DEFAULT_API_KEY", None) + + fake_api_key = "12345678901234567890123456789012" # 32 chars + # patch pymatgen.core.SETTINGS to contain PMG_MAPI_KEY + monkeypatch.setitem(SETTINGS, "PMG_MAPI_KEY", fake_api_key) + + # create MPRester and check that it picked up the API key from pymatgen SETTINGS + assert MPRester().api_key == fake_api_key