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/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( 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/_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] 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/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", diff --git a/requirements/requirements-macos-latest_py3.10.txt b/requirements/requirements-macos-latest_py3.10.txt index 363a67ee..d0e70a9f 100644 --- a/requirements/requirements-macos-latest_py3.10.txt +++ b/requirements/requirements-macos-latest_py3.10.txt @@ -4,109 +4,223 @@ # # 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==1.28.61 + # via maggma +botocore==1.31.61 + # 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 - # mp-api - # mp-api (pyproject.toml) -fonttools==4.42.1 + # maggma + # pymongo +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==4.43.1 # 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==0.57.1 + # via 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 - # mp-api + # maggma # mp-api (pyproject.toml) # pymatgen -mp-api==0.35.1 - # via pymatgen mpmath==1.3.0 # via sympy -msgpack==1.0.5 +msgpack==1.0.7 # via - # mp-api + # maggma # 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 -pymatgen==2023.9.10 +pycparser==2.21 + # via cffi +pydantic==2.4.2 + # via + # emmet-core + # fastapi + # maggma + # pydantic-settings +pydantic-core==2.10.1 + # via pydantic +pydantic-settings==2.0.3 + # via + # emmet-core + # maggma +pydash==7.0.6 + # via maggma +pymatgen==2023.10.4 # 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==25.1.1 + # via maggma +referencing==0.30.2 + # via + # jsonschema + # jsonschema-specifications requests==2.31.0 # via - # mp-api + # mongogrant # mp-api (pyproject.toml) # pymatgen -ruamel-yaml==0.17.32 - # via pymatgen -ruamel-yaml-clib==0.2.7 +rpds-py==0.10.4 + # via + # jsonschema + # referencing +ruamel-yaml==0.17.35 + # 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 + # via pymatgen +sshtunnel==0.4.0 + # via maggma +starlette==0.27.0 + # via fastapi sympy==1.12 # via pymatgen tabulate==0.9.0 @@ -114,19 +228,30 @@ 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 - # mp-api + # fastapi # 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..e374e47b 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==1.28.61 + # via + # maggma + # mp-api (pyproject.toml) +botocore==1.31.61 # 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==3.0.3 + # 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 - # via - # mp-api - # mp-api (pyproject.toml) +emmet-core[all]==0.69.6 + # via 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==4.43.1 # via matplotlib fqdn==1.5.1 # via jsonschema +frozenlist==1.4.0 + # via + # aiohttp + # aiosignal +fsspec[http]==2023.9.2 + # via + # pytorch-lightning + # torch 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 +192,60 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex +lightning-utilities==0.9.0 + # via + # pytorch-lightning + # torchmetrics +maggma==0.57.1 + # via mp-api (pyproject.toml) +markupsafe==2.1.3 + # via + # jinja2 + # werkzeug +matcalc==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 - # 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 - # mp-api + # maggma # 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 +254,45 @@ 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 +300,23 @@ 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 +327,9 @@ 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 @@ -226,21 +345,36 @@ 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 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 # 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 @@ -252,9 +386,13 @@ 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 +412,13 @@ 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 +427,13 @@ pyyaml==6.0.1 # via # bravado # bravado-core + # phonopy # pre-commit # pybtex + # pytorch-lightning # swagger-spec-validator +pyzmq==25.1.1 + # via maggma referencing==0.30.2 # via # jsonschema @@ -295,8 +442,10 @@ requests==2.31.0 # via # bravado # bravado-core + # dgl + # fsspec # matminer - # mp-api + # mongogrant # mp-api (pyproject.toml) # pymatgen # requests-futures @@ -308,23 +457,26 @@ rfc3987==1.3.8 # via jsonschema robocrys==0.2.8 # via emmet-core -rpds-py==0.10.2 +rpds-py==0.10.4 # via # jsonschema # referencing -ruamel-yaml==0.17.32 +ruamel-yaml==0.17.35 # 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 @@ -332,11 +484,13 @@ 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 -simplejson==3.19.1 +simplejson==3.19.2 # via # bravado # bravado-core @@ -350,14 +504,20 @@ 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 +526,7 @@ sympy==1.12 # via # matminer # pymatgen + # torch tabulate==0.9.0 # via pymatgen tenacity==8.2.3 @@ -377,49 +538,73 @@ tomli==2.0.1 # coverage # mypy # pytest +torch==2.1.0 + # 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 - # mp-api + # lightning-utilities # 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..b309842e 100644 --- a/requirements/requirements-macos-latest_py3.11.txt +++ b/requirements/requirements-macos-latest_py3.11.txt @@ -4,109 +4,221 @@ # # 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==1.28.61 + # via maggma +botocore==1.31.61 + # 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 - # mp-api - # mp-api (pyproject.toml) -fonttools==4.42.1 + # maggma + # pymongo +emmet-core==0.69.6 + # via mp-api (pyproject.toml) +fastapi==0.103.2 + # via maggma +flask==3.0.0 + # via mongogrant +fonttools==4.43.1 # 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==0.57.1 + # via 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 - # mp-api + # maggma # mp-api (pyproject.toml) # pymatgen -mp-api==0.35.1 - # via pymatgen mpmath==1.3.0 # via sympy -msgpack==1.0.5 +msgpack==1.0.7 # via - # mp-api + # maggma # 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 -pymatgen==2023.9.10 +pycparser==2.21 + # via cffi +pydantic==2.4.2 + # via + # emmet-core + # fastapi + # maggma + # pydantic-settings +pydantic-core==2.10.1 + # via pydantic +pydantic-settings==2.0.3 + # via + # emmet-core + # maggma +pydash==7.0.6 + # via maggma +pymatgen==2023.10.4 # 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==25.1.1 + # via maggma +referencing==0.30.2 + # via + # jsonschema + # jsonschema-specifications requests==2.31.0 # via - # mp-api + # mongogrant # mp-api (pyproject.toml) # pymatgen -ruamel-yaml==0.17.32 - # via pymatgen -ruamel-yaml-clib==0.2.7 +rpds-py==0.10.4 + # via + # jsonschema + # referencing +ruamel-yaml==0.17.35 + # 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 + # via pymatgen +sshtunnel==0.4.0 + # via maggma +starlette==0.27.0 + # via fastapi sympy==1.12 # via pymatgen tabulate==0.9.0 @@ -114,19 +226,29 @@ 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 - # mp-api + # fastapi # 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..f2fe98f9 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==1.28.61 + # via + # maggma + # mp-api (pyproject.toml) +botocore==1.31.61 # 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==3.0.3 + # 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 - # via - # mp-api - # mp-api (pyproject.toml) -executing==1.2.0 +emmet-core[all]==0.69.6 + # via mp-api (pyproject.toml) +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==4.43.1 # via matplotlib fqdn==1.5.1 # via jsonschema +frozenlist==1.4.0 + # via + # aiohttp + # aiosignal +fsspec[http]==2023.9.2 + # via + # pytorch-lightning + # torch 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 +187,60 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex +lightning-utilities==0.9.0 + # via + # pytorch-lightning + # torchmetrics +maggma==0.57.1 + # via mp-api (pyproject.toml) +markupsafe==2.1.3 + # via + # jinja2 + # werkzeug +matcalc==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 - # 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 - # mp-api + # maggma # 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 +249,45 @@ 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 +295,23 @@ 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 +322,9 @@ 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 @@ -222,21 +340,36 @@ 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 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 # 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 @@ -248,9 +381,13 @@ 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 +407,13 @@ 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 +422,13 @@ pyyaml==6.0.1 # via # bravado # bravado-core + # phonopy # pre-commit # pybtex + # pytorch-lightning # swagger-spec-validator +pyzmq==25.1.1 + # via maggma referencing==0.30.2 # via # jsonschema @@ -291,8 +437,10 @@ requests==2.31.0 # via # bravado # bravado-core + # dgl + # fsspec # matminer - # mp-api + # mongogrant # mp-api (pyproject.toml) # pymatgen # requests-futures @@ -304,23 +452,26 @@ rfc3987==1.3.8 # via jsonschema robocrys==0.2.8 # via emmet-core -rpds-py==0.10.2 +rpds-py==0.10.4 # via # jsonschema # referencing -ruamel-yaml==0.17.32 +ruamel-yaml==0.17.35 # 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 @@ -328,11 +479,13 @@ 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 -simplejson==3.19.1 +simplejson==3.19.2 # via # bravado # bravado-core @@ -346,14 +499,20 @@ 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 +521,79 @@ 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==2.1.0 + # 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 - # mp-api + # lightning-utilities # 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..812163ef 100644 --- a/requirements/requirements-macos-latest_py3.9.txt +++ b/requirements/requirements-macos-latest_py3.9.txt @@ -4,111 +4,227 @@ # # 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==1.28.61 + # via maggma +botocore==1.31.61 + # 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 - # mp-api - # mp-api (pyproject.toml) -fonttools==4.42.1 + # maggma + # pymongo +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==4.43.1 # 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==0.57.1 + # via 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 - # mp-api + # maggma # mp-api (pyproject.toml) # pymatgen -mp-api==0.35.1 - # via pymatgen mpmath==1.3.0 # via sympy -msgpack==1.0.5 +msgpack==1.0.7 # via - # mp-api + # maggma # 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 -pymatgen==2023.9.10 +pycparser==2.21 + # via cffi +pydantic==2.4.2 + # via + # emmet-core + # fastapi + # maggma + # pydantic-settings +pydantic-core==2.10.1 + # via pydantic +pydantic-settings==2.0.3 + # via + # emmet-core + # maggma +pydash==7.0.6 + # via maggma +pymatgen==2023.10.4 # 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==25.1.1 + # via maggma +referencing==0.30.2 + # via + # jsonschema + # jsonschema-specifications requests==2.31.0 # via - # mp-api + # mongogrant # mp-api (pyproject.toml) # pymatgen -ruamel-yaml==0.17.32 - # via pymatgen -ruamel-yaml-clib==0.2.7 +rpds-py==0.10.4 + # via + # jsonschema + # referencing +ruamel-yaml==0.17.35 + # 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 + # via pymatgen +sshtunnel==0.4.0 + # via maggma +starlette==0.27.0 + # via fastapi sympy==1.12 # via pymatgen tabulate==0.9.0 @@ -116,21 +232,36 @@ 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 - # mp-api + # fastapi # 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..3b91550f 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==1.28.61 + # via + # maggma + # mp-api (pyproject.toml) +botocore==1.31.61 # 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==3.0.3 + # 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 - # via - # mp-api - # mp-api (pyproject.toml) +emmet-core[all]==0.69.6 + # via 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==4.43.1 # via matplotlib fqdn==1.5.1 # via jsonschema +frozenlist==1.4.0 + # via + # aiohttp + # aiosignal +fsspec[http]==2023.9.2 + # via + # pytorch-lightning + # torch 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 +196,60 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex +lightning-utilities==0.9.0 + # via + # pytorch-lightning + # torchmetrics +maggma==0.57.1 + # via mp-api (pyproject.toml) +markupsafe==2.1.3 + # via + # jinja2 + # werkzeug +matcalc==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 - # 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 - # mp-api + # maggma # 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 +258,45 @@ 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 +304,23 @@ 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 +331,9 @@ 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 @@ -228,21 +349,36 @@ 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 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 # 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 @@ -254,9 +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 @@ -276,8 +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 @@ -286,9 +431,13 @@ pyyaml==6.0.1 # via # bravado # bravado-core + # phonopy # pre-commit # pybtex + # pytorch-lightning # swagger-spec-validator +pyzmq==25.1.1 + # via maggma referencing==0.30.2 # via # jsonschema @@ -297,8 +446,10 @@ requests==2.31.0 # via # bravado # bravado-core + # dgl + # fsspec # matminer - # mp-api + # mongogrant # mp-api (pyproject.toml) # pymatgen # requests-futures @@ -310,23 +461,26 @@ rfc3987==1.3.8 # via jsonschema robocrys==0.2.8 # via emmet-core -rpds-py==0.10.2 +rpds-py==0.10.4 # via # jsonschema # referencing -ruamel-yaml==0.17.32 +ruamel-yaml==0.17.35 # 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 @@ -334,11 +488,13 @@ 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 -simplejson==3.19.1 +simplejson==3.19.2 # via # bravado # bravado-core @@ -352,14 +508,20 @@ 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 +530,7 @@ sympy==1.12 # via # matminer # pymatgen + # torch tabulate==0.9.0 # via pymatgen tenacity==8.2.3 @@ -379,52 +542,80 @@ tomli==2.0.1 # coverage # mypy # pytest +torch==2.1.0 + # 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 - # mp-api + # lightning-utilities # 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..0306953c 100644 --- a/requirements/requirements-ubuntu-latest_py3.10.txt +++ b/requirements/requirements-ubuntu-latest_py3.10.txt @@ -4,109 +4,223 @@ # # 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==1.28.61 + # via maggma +botocore==1.31.61 + # 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 - # mp-api - # mp-api (pyproject.toml) -fonttools==4.42.1 + # maggma + # pymongo +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==4.43.1 # 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==0.57.1 + # via 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 - # mp-api + # maggma # mp-api (pyproject.toml) # pymatgen -mp-api==0.35.1 - # via pymatgen mpmath==1.3.0 # via sympy -msgpack==1.0.5 +msgpack==1.0.7 # via - # mp-api + # maggma # 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 -pymatgen==2023.9.10 +pycparser==2.21 + # via cffi +pydantic==2.4.2 + # via + # emmet-core + # fastapi + # maggma + # pydantic-settings +pydantic-core==2.10.1 + # via pydantic +pydantic-settings==2.0.3 + # via + # emmet-core + # maggma +pydash==7.0.6 + # via maggma +pymatgen==2023.10.4 # 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==25.1.1 + # via maggma +referencing==0.30.2 + # via + # jsonschema + # jsonschema-specifications requests==2.31.0 # via - # mp-api + # mongogrant # mp-api (pyproject.toml) # pymatgen -ruamel-yaml==0.17.32 - # via pymatgen -ruamel-yaml-clib==0.2.7 +rpds-py==0.10.4 + # via + # jsonschema + # referencing +ruamel-yaml==0.17.35 + # 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 + # via pymatgen +sshtunnel==0.4.0 + # via maggma +starlette==0.27.0 + # via fastapi sympy==1.12 # via pymatgen tabulate==0.9.0 @@ -114,19 +228,30 @@ 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 - # mp-api + # fastapi # 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..8566136d 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==1.28.61 + # via + # maggma + # mp-api (pyproject.toml) +botocore==1.31.61 # via # boto3 # s3transfer @@ -30,74 +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 -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==3.0.3 + # 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 - # via - # mp-api - # mp-api (pyproject.toml) +emmet-core[all]==0.69.6 + # via 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==4.43.1 # via matplotlib fqdn==1.5.1 # via jsonschema +frozenlist==1.4.0 + # via + # aiohttp + # aiosignal +fsspec[http]==2023.9.2 + # via + # pytorch-lightning + # torch 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 +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 @@ -117,37 +191,60 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex +lightning-utilities==0.9.0 + # via + # pytorch-lightning + # torchmetrics +maggma==0.57.1 + # via mp-api (pyproject.toml) +markupsafe==2.1.3 + # via + # jinja2 + # werkzeug +matcalc==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 - # 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 - # mp-api + # maggma # 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 +253,76 @@ 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-cu12==12.1.3.1 + # via + # nvidia-cudnn-cu12 + # nvidia-cusolver-cu12 + # torch +nvidia-cuda-cupti-cu12==12.1.105 + # via torch +nvidia-cuda-nvrtc-cu12==12.1.105 + # via torch +nvidia-cuda-runtime-cu12==12.1.105 + # via torch +nvidia-cudnn-cu12==8.9.2.26 + # via torch +nvidia-cufft-cu12==11.0.2.54 + # via torch +nvidia-curand-cu12==10.3.2.106 + # via torch +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-cu12==2.18.1 + # via torch +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 +packaging==23.2 + # via + # lightning-utilities # matplotlib + # mongomock # plotly # pytest + # pytorch-lightning palettable==3.3.3 # via pymatgen pandas==1.5.3 @@ -185,19 +330,23 @@ 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 +357,9 @@ 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 @@ -224,21 +375,36 @@ 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 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 # 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 @@ -250,9 +416,13 @@ 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 +442,13 @@ 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 +457,13 @@ pyyaml==6.0.1 # via # bravado # bravado-core + # phonopy # pre-commit # pybtex + # pytorch-lightning # swagger-spec-validator +pyzmq==25.1.1 + # via maggma referencing==0.30.2 # via # jsonschema @@ -293,8 +472,10 @@ requests==2.31.0 # via # bravado # bravado-core + # dgl + # fsspec # matminer - # mp-api + # mongogrant # mp-api (pyproject.toml) # pymatgen # requests-futures @@ -306,23 +487,26 @@ rfc3987==1.3.8 # via jsonschema robocrys==0.2.8 # via emmet-core -rpds-py==0.10.2 +rpds-py==0.10.4 # via # jsonschema # referencing -ruamel-yaml==0.17.32 +ruamel-yaml==0.17.35 # 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 @@ -330,11 +514,13 @@ 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 -simplejson==3.19.1 +simplejson==3.19.2 # via # bravado # bravado-core @@ -348,14 +534,20 @@ 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 +556,7 @@ sympy==1.12 # via # matminer # pymatgen + # torch tabulate==0.9.0 # via pymatgen tenacity==8.2.3 @@ -375,49 +568,75 @@ tomli==2.0.1 # coverage # mypy # pytest +torch==2.1.0 + # 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 +triton==2.1.0 + # 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 - # mp-api + # lightning-utilities # 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-ubuntu-latest_py3.11.txt b/requirements/requirements-ubuntu-latest_py3.11.txt index c352c5f8..5987add0 100644 --- a/requirements/requirements-ubuntu-latest_py3.11.txt +++ b/requirements/requirements-ubuntu-latest_py3.11.txt @@ -4,109 +4,221 @@ # # 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==1.28.61 + # via maggma +botocore==1.31.61 + # 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 - # mp-api - # mp-api (pyproject.toml) -fonttools==4.42.1 + # maggma + # pymongo +emmet-core==0.69.6 + # via mp-api (pyproject.toml) +fastapi==0.103.2 + # via maggma +flask==3.0.0 + # via mongogrant +fonttools==4.43.1 # 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==0.57.1 + # via 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 - # mp-api + # maggma # mp-api (pyproject.toml) # pymatgen -mp-api==0.35.1 - # via pymatgen mpmath==1.3.0 # via sympy -msgpack==1.0.5 +msgpack==1.0.7 # via - # mp-api + # maggma # 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 -pymatgen==2023.9.10 +pycparser==2.21 + # via cffi +pydantic==2.4.2 + # via + # emmet-core + # fastapi + # maggma + # pydantic-settings +pydantic-core==2.10.1 + # via pydantic +pydantic-settings==2.0.3 + # via + # emmet-core + # maggma +pydash==7.0.6 + # via maggma +pymatgen==2023.10.4 # 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==25.1.1 + # via maggma +referencing==0.30.2 + # via + # jsonschema + # jsonschema-specifications requests==2.31.0 # via - # mp-api + # mongogrant # mp-api (pyproject.toml) # pymatgen -ruamel-yaml==0.17.32 - # via pymatgen -ruamel-yaml-clib==0.2.7 +rpds-py==0.10.4 + # via + # jsonschema + # referencing +ruamel-yaml==0.17.35 + # 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 + # via pymatgen +sshtunnel==0.4.0 + # via maggma +starlette==0.27.0 + # via fastapi sympy==1.12 # via pymatgen tabulate==0.9.0 @@ -114,19 +226,29 @@ 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 - # mp-api + # fastapi # 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..6cf00007 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==1.28.61 + # via + # maggma + # mp-api (pyproject.toml) +botocore==1.31.61 # via # boto3 # s3transfer @@ -30,70 +56,116 @@ 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==3.0.3 + # 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 - # via - # mp-api - # mp-api (pyproject.toml) -executing==1.2.0 +emmet-core[all]==0.69.6 + # via mp-api (pyproject.toml) +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==4.43.1 # via matplotlib fqdn==1.5.1 # via jsonschema +frozenlist==1.4.0 + # via + # aiohttp + # aiosignal +fsspec[http]==2023.9.2 + # via + # pytorch-lightning + # torch 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 +175,10 @@ 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 +186,60 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex +lightning-utilities==0.9.0 + # via + # pytorch-lightning + # torchmetrics +maggma==0.57.1 + # via mp-api (pyproject.toml) +markupsafe==2.1.3 + # via + # jinja2 + # werkzeug +matcalc==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 - # 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 - # mp-api + # maggma # 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 +248,76 @@ 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-cu12==12.1.3.1 + # via + # nvidia-cudnn-cu12 + # nvidia-cusolver-cu12 + # torch +nvidia-cuda-cupti-cu12==12.1.105 + # via torch +nvidia-cuda-nvrtc-cu12==12.1.105 + # via torch +nvidia-cuda-runtime-cu12==12.1.105 + # via torch +nvidia-cudnn-cu12==8.9.2.26 + # via torch +nvidia-cufft-cu12==11.0.2.54 + # via torch +nvidia-curand-cu12==10.3.2.106 + # via torch +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-cu12==2.18.1 + # via torch +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 +packaging==23.2 + # via + # lightning-utilities # matplotlib + # mongomock # plotly # pytest + # pytorch-lightning palettable==3.3.3 # via pymatgen pandas==1.5.3 @@ -181,19 +325,23 @@ 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 +352,9 @@ 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 @@ -220,21 +370,36 @@ 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 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 # 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 @@ -246,9 +411,13 @@ 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 +437,13 @@ 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 +452,13 @@ pyyaml==6.0.1 # via # bravado # bravado-core + # phonopy # pre-commit # pybtex + # pytorch-lightning # swagger-spec-validator +pyzmq==25.1.1 + # via maggma referencing==0.30.2 # via # jsonschema @@ -289,8 +467,10 @@ requests==2.31.0 # via # bravado # bravado-core + # dgl + # fsspec # matminer - # mp-api + # mongogrant # mp-api (pyproject.toml) # pymatgen # requests-futures @@ -302,23 +482,26 @@ rfc3987==1.3.8 # via jsonschema robocrys==0.2.8 # via emmet-core -rpds-py==0.10.2 +rpds-py==0.10.4 # via # jsonschema # referencing -ruamel-yaml==0.17.32 +ruamel-yaml==0.17.35 # 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 @@ -326,11 +509,13 @@ 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 -simplejson==3.19.1 +simplejson==3.19.2 # via # bravado # bravado-core @@ -344,14 +529,20 @@ 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 +551,81 @@ 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==2.1.0 + # 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 +triton==2.1.0 + # 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 - # mp-api + # lightning-utilities # 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-ubuntu-latest_py3.9.txt b/requirements/requirements-ubuntu-latest_py3.9.txt index 60bc2182..9d3e3c64 100644 --- a/requirements/requirements-ubuntu-latest_py3.9.txt +++ b/requirements/requirements-ubuntu-latest_py3.9.txt @@ -4,111 +4,227 @@ # # 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==1.28.61 + # via maggma +botocore==1.31.61 + # 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 - # mp-api - # mp-api (pyproject.toml) -fonttools==4.42.1 + # maggma + # pymongo +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==4.43.1 # 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==0.57.1 + # via 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 - # mp-api + # maggma # mp-api (pyproject.toml) # pymatgen -mp-api==0.35.1 - # via pymatgen mpmath==1.3.0 # via sympy -msgpack==1.0.5 +msgpack==1.0.7 # via - # mp-api + # maggma # 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 -pymatgen==2023.9.10 +pycparser==2.21 + # via cffi +pydantic==2.4.2 + # via + # emmet-core + # fastapi + # maggma + # pydantic-settings +pydantic-core==2.10.1 + # via pydantic +pydantic-settings==2.0.3 + # via + # emmet-core + # maggma +pydash==7.0.6 + # via maggma +pymatgen==2023.10.4 # 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==25.1.1 + # via maggma +referencing==0.30.2 + # via + # jsonschema + # jsonschema-specifications requests==2.31.0 # via - # mp-api + # mongogrant # mp-api (pyproject.toml) # pymatgen -ruamel-yaml==0.17.32 - # via pymatgen -ruamel-yaml-clib==0.2.7 +rpds-py==0.10.4 + # via + # jsonschema + # referencing +ruamel-yaml==0.17.35 + # 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 + # via pymatgen +sshtunnel==0.4.0 + # via maggma +starlette==0.27.0 + # via fastapi sympy==1.12 # via pymatgen tabulate==0.9.0 @@ -116,21 +232,36 @@ 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 - # mp-api + # fastapi # 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..1ff4f4b0 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==1.28.61 + # via + # maggma + # mp-api (pyproject.toml) +botocore==1.31.61 # via # boto3 # s3transfer @@ -30,76 +56,125 @@ 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==3.0.3 + # 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 - # via - # mp-api - # mp-api (pyproject.toml) +emmet-core[all]==0.69.6 + # via 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==4.43.1 # via matplotlib fqdn==1.5.1 # via jsonschema +frozenlist==1.4.0 + # via + # aiohttp + # aiosignal +fsspec[http]==2023.9.2 + # via + # pytorch-lightning + # torch 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 +184,10 @@ 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 +195,60 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex +lightning-utilities==0.9.0 + # via + # pytorch-lightning + # torchmetrics +maggma==0.57.1 + # via mp-api (pyproject.toml) +markupsafe==2.1.3 + # via + # jinja2 + # werkzeug +matcalc==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 - # 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 - # mp-api + # maggma # 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 +257,76 @@ 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-cu12==12.1.3.1 + # via + # nvidia-cudnn-cu12 + # nvidia-cusolver-cu12 + # torch +nvidia-cuda-cupti-cu12==12.1.105 + # via torch +nvidia-cuda-nvrtc-cu12==12.1.105 + # via torch +nvidia-cuda-runtime-cu12==12.1.105 + # via torch +nvidia-cudnn-cu12==8.9.2.26 + # via torch +nvidia-cufft-cu12==11.0.2.54 + # via torch +nvidia-curand-cu12==10.3.2.106 + # via torch +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-cu12==2.18.1 + # via torch +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 +packaging==23.2 + # via + # lightning-utilities # matplotlib + # mongomock # plotly # pytest + # pytorch-lightning palettable==3.3.3 # via pymatgen pandas==1.5.3 @@ -187,19 +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 @@ -210,7 +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 @@ -226,21 +379,36 @@ 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 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 # 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 @@ -252,9 +420,13 @@ 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 +446,13 @@ 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 +461,13 @@ pyyaml==6.0.1 # via # bravado # bravado-core + # phonopy # pre-commit # pybtex + # pytorch-lightning # swagger-spec-validator +pyzmq==25.1.1 + # via maggma referencing==0.30.2 # via # jsonschema @@ -295,8 +476,10 @@ requests==2.31.0 # via # bravado # bravado-core + # dgl + # fsspec # matminer - # mp-api + # mongogrant # mp-api (pyproject.toml) # pymatgen # requests-futures @@ -308,23 +491,26 @@ rfc3987==1.3.8 # via jsonschema robocrys==0.2.8 # via emmet-core -rpds-py==0.10.2 +rpds-py==0.10.4 # via # jsonschema # referencing -ruamel-yaml==0.17.32 +ruamel-yaml==0.17.35 # 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 @@ -332,11 +518,13 @@ 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 -simplejson==3.19.1 +simplejson==3.19.2 # via # bravado # bravado-core @@ -350,14 +538,20 @@ 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 +560,7 @@ sympy==1.12 # via # matminer # pymatgen + # torch tabulate==0.9.0 # via pymatgen tenacity==8.2.3 @@ -377,52 +572,82 @@ tomli==2.0.1 # coverage # mypy # pytest +torch==2.1.0 + # 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 +triton==2.1.0 + # 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 - # mp-api + # lightning-utilities # 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-windows-latest_py3.10.txt b/requirements/requirements-windows-latest_py3.10.txt index 45a312a2..f1d55f29 100644 --- a/requirements/requirements-windows-latest_py3.10.txt +++ b/requirements/requirements-windows-latest_py3.10.txt @@ -4,111 +4,227 @@ # # 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==1.28.61 + # via maggma +botocore==1.31.61 + # 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 - # mp-api - # mp-api (pyproject.toml) -fonttools==4.42.1 + # maggma + # pymongo +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==4.43.1 # 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==0.57.1 + # via 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 - # mp-api + # maggma # mp-api (pyproject.toml) # pymatgen -mp-api==0.35.1 - # via pymatgen mpmath==1.3.0 # via sympy -msgpack==1.0.5 +msgpack==1.0.7 # via - # mp-api + # maggma # 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 -pymatgen==2023.9.10 +pycparser==2.21 + # via cffi +pydantic==2.4.2 + # via + # emmet-core + # fastapi + # maggma + # pydantic-settings +pydantic-core==2.10.1 + # via pydantic +pydantic-settings==2.0.3 + # via + # emmet-core + # maggma +pydash==7.0.6 + # via maggma +pymatgen==2023.10.4 # 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==25.1.1 + # via maggma +referencing==0.30.2 + # via + # jsonschema + # jsonschema-specifications requests==2.31.0 # via - # mp-api + # mongogrant # mp-api (pyproject.toml) # pymatgen -ruamel-yaml==0.17.32 - # via pymatgen -ruamel-yaml-clib==0.2.7 +rpds-py==0.10.4 + # via + # jsonschema + # referencing +ruamel-yaml==0.17.35 + # 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 + # via pymatgen +sshtunnel==0.4.0 + # via maggma +starlette==0.27.0 + # via fastapi sympy==1.12 # via pymatgen tabulate==0.9.0 @@ -116,19 +232,30 @@ 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 - # mp-api + # fastapi # 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..fefebfde 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==1.28.61 + # via + # maggma + # mp-api (pyproject.toml) +botocore==1.31.61 # 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==3.0.3 + # 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 - # via - # mp-api - # mp-api (pyproject.toml) +emmet-core[all]==0.69.6 + # via 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==4.43.1 # via matplotlib fqdn==1.5.1 # via jsonschema +frozenlist==1.4.0 + # via + # aiohttp + # aiosignal +fsspec[http]==2023.9.2 + # via + # pytorch-lightning + # torch 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 +196,60 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex +lightning-utilities==0.9.0 + # via + # pytorch-lightning + # torchmetrics +maggma==0.57.1 + # via mp-api (pyproject.toml) +markupsafe==2.1.3 + # via + # jinja2 + # werkzeug +matcalc==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 - # 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 - # mp-api + # maggma # 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 +258,45 @@ 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 +304,21 @@ 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 +329,9 @@ 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 @@ -225,21 +345,36 @@ 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 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 # 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 @@ -251,9 +386,13 @@ 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 +412,13 @@ 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 +427,13 @@ pyyaml==6.0.1 # via # bravado # bravado-core + # phonopy # pre-commit # pybtex + # pytorch-lightning # swagger-spec-validator +pyzmq==25.1.1 + # via maggma referencing==0.30.2 # via # jsonschema @@ -294,8 +442,10 @@ requests==2.31.0 # via # bravado # bravado-core + # dgl + # fsspec # matminer - # mp-api + # mongogrant # mp-api (pyproject.toml) # pymatgen # requests-futures @@ -307,23 +457,26 @@ rfc3987==1.3.8 # via jsonschema robocrys==0.2.8 # via emmet-core -rpds-py==0.10.2 +rpds-py==0.10.4 # via # jsonschema # referencing -ruamel-yaml==0.17.32 +ruamel-yaml==0.17.35 # 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 @@ -331,11 +484,13 @@ 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 -simplejson==3.19.1 +simplejson==3.19.2 # via # bravado # bravado-core @@ -349,14 +504,20 @@ 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 +526,7 @@ sympy==1.12 # via # matminer # pymatgen + # torch tabulate==0.9.0 # via pymatgen tenacity==8.2.3 @@ -376,49 +538,73 @@ tomli==2.0.1 # coverage # mypy # pytest +torch==2.1.0 + # 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 - # mp-api + # lightning-utilities # 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..f6d67f93 100644 --- a/requirements/requirements-windows-latest_py3.11.txt +++ b/requirements/requirements-windows-latest_py3.11.txt @@ -4,111 +4,225 @@ # # 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==1.28.61 + # via maggma +botocore==1.31.61 + # 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 - # mp-api - # mp-api (pyproject.toml) -fonttools==4.42.1 + # maggma + # pymongo +emmet-core==0.69.6 + # via mp-api (pyproject.toml) +fastapi==0.103.2 + # via maggma +flask==3.0.0 + # via mongogrant +fonttools==4.43.1 # 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==0.57.1 + # via 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 - # mp-api + # maggma # mp-api (pyproject.toml) # pymatgen -mp-api==0.35.1 - # via pymatgen mpmath==1.3.0 # via sympy -msgpack==1.0.5 +msgpack==1.0.7 # via - # mp-api + # maggma # 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 -pymatgen==2023.9.10 +pycparser==2.21 + # via cffi +pydantic==2.4.2 + # via + # emmet-core + # fastapi + # maggma + # pydantic-settings +pydantic-core==2.10.1 + # via pydantic +pydantic-settings==2.0.3 + # via + # emmet-core + # maggma +pydash==7.0.6 + # via maggma +pymatgen==2023.10.4 # 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==25.1.1 + # via maggma +referencing==0.30.2 + # via + # jsonschema + # jsonschema-specifications requests==2.31.0 # via - # mp-api + # mongogrant # mp-api (pyproject.toml) # pymatgen -ruamel-yaml==0.17.32 - # via pymatgen -ruamel-yaml-clib==0.2.7 +rpds-py==0.10.4 + # via + # jsonschema + # referencing +ruamel-yaml==0.17.35 + # 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 + # via pymatgen +sshtunnel==0.4.0 + # via maggma +starlette==0.27.0 + # via fastapi sympy==1.12 # via pymatgen tabulate==0.9.0 @@ -116,19 +230,29 @@ 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 - # mp-api + # fastapi # 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..7265d245 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==1.28.61 + # via + # maggma + # mp-api (pyproject.toml) +botocore==1.31.61 # 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==3.0.3 + # 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 - # via - # mp-api - # mp-api (pyproject.toml) -executing==1.2.0 +emmet-core[all]==0.69.6 + # via mp-api (pyproject.toml) +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==4.43.1 # via matplotlib fqdn==1.5.1 # via jsonschema +frozenlist==1.4.0 + # via + # aiohttp + # aiosignal +fsspec[http]==2023.9.2 + # via + # pytorch-lightning + # torch 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 +191,60 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex +lightning-utilities==0.9.0 + # via + # pytorch-lightning + # torchmetrics +maggma==0.57.1 + # via mp-api (pyproject.toml) +markupsafe==2.1.3 + # via + # jinja2 + # werkzeug +matcalc==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 - # 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 - # mp-api + # maggma # 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 +253,45 @@ 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 +299,21 @@ 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 +324,9 @@ 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 @@ -221,21 +340,36 @@ 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 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 # 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 @@ -247,9 +381,13 @@ 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 +407,13 @@ 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 +422,13 @@ pyyaml==6.0.1 # via # bravado # bravado-core + # phonopy # pre-commit # pybtex + # pytorch-lightning # swagger-spec-validator +pyzmq==25.1.1 + # via maggma referencing==0.30.2 # via # jsonschema @@ -290,8 +437,10 @@ requests==2.31.0 # via # bravado # bravado-core + # dgl + # fsspec # matminer - # mp-api + # mongogrant # mp-api (pyproject.toml) # pymatgen # requests-futures @@ -303,23 +452,26 @@ rfc3987==1.3.8 # via jsonschema robocrys==0.2.8 # via emmet-core -rpds-py==0.10.2 +rpds-py==0.10.4 # via # jsonschema # referencing -ruamel-yaml==0.17.32 +ruamel-yaml==0.17.35 # 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 @@ -327,11 +479,13 @@ 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 -simplejson==3.19.1 +simplejson==3.19.2 # via # bravado # bravado-core @@ -345,14 +499,20 @@ 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 +521,79 @@ 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==2.1.0 + # 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 - # mp-api + # lightning-utilities # 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..8ba9773c 100644 --- a/requirements/requirements-windows-latest_py3.9.txt +++ b/requirements/requirements-windows-latest_py3.9.txt @@ -4,113 +4,231 @@ # # 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==1.28.61 + # via maggma +botocore==1.31.61 + # 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 - # mp-api - # mp-api (pyproject.toml) -fonttools==4.42.1 + # maggma + # pymongo +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==4.43.1 # 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==0.57.1 + # via 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 - # mp-api + # maggma # mp-api (pyproject.toml) # pymatgen -mp-api==0.35.1 - # via pymatgen mpmath==1.3.0 # via sympy -msgpack==1.0.5 +msgpack==1.0.7 # via - # mp-api + # maggma # 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 -pymatgen==2023.9.10 +pycparser==2.21 + # via cffi +pydantic==2.4.2 + # via + # emmet-core + # fastapi + # maggma + # pydantic-settings +pydantic-core==2.10.1 + # via pydantic +pydantic-settings==2.0.3 + # via + # emmet-core + # maggma +pydash==7.0.6 + # via maggma +pymatgen==2023.10.4 # 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==25.1.1 + # via maggma +referencing==0.30.2 + # via + # jsonschema + # jsonschema-specifications requests==2.31.0 # via - # mp-api + # mongogrant # mp-api (pyproject.toml) # pymatgen -ruamel-yaml==0.17.32 - # via pymatgen -ruamel-yaml-clib==0.2.7 +rpds-py==0.10.4 + # via + # jsonschema + # referencing +ruamel-yaml==0.17.35 + # 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 + # via pymatgen +sshtunnel==0.4.0 + # via maggma +starlette==0.27.0 + # via fastapi sympy==1.12 # via pymatgen tabulate==0.9.0 @@ -118,21 +236,36 @@ 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 - # mp-api + # fastapi # 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..ad795fc4 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==1.28.61 + # via + # maggma + # mp-api (pyproject.toml) +botocore==1.31.61 # 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==3.0.3 + # 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 - # via - # mp-api - # mp-api (pyproject.toml) +emmet-core[all]==0.69.6 + # via 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==4.43.1 # via matplotlib fqdn==1.5.1 # via jsonschema +frozenlist==1.4.0 + # via + # aiohttp + # aiosignal +fsspec[http]==2023.9.2 + # via + # pytorch-lightning + # torch 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 +200,60 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex +lightning-utilities==0.9.0 + # via + # pytorch-lightning + # torchmetrics +maggma==0.57.1 + # via mp-api (pyproject.toml) +markupsafe==2.1.3 + # via + # jinja2 + # werkzeug +matcalc==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 - # 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 - # mp-api + # maggma # 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 +262,45 @@ 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 +308,21 @@ 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 +333,9 @@ 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 @@ -227,21 +349,36 @@ 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 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 # 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 @@ -253,9 +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 @@ -275,8 +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 @@ -285,9 +431,13 @@ pyyaml==6.0.1 # via # bravado # bravado-core + # phonopy # pre-commit # pybtex + # pytorch-lightning # swagger-spec-validator +pyzmq==25.1.1 + # via maggma referencing==0.30.2 # via # jsonschema @@ -296,8 +446,10 @@ requests==2.31.0 # via # bravado # bravado-core + # dgl + # fsspec # matminer - # mp-api + # mongogrant # mp-api (pyproject.toml) # pymatgen # requests-futures @@ -309,23 +461,26 @@ rfc3987==1.3.8 # via jsonschema robocrys==0.2.8 # via emmet-core -rpds-py==0.10.2 +rpds-py==0.10.4 # via # jsonschema # referencing -ruamel-yaml==0.17.32 +ruamel-yaml==0.17.35 # 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 @@ -333,11 +488,13 @@ 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 -simplejson==3.19.1 +simplejson==3.19.2 # via # bravado # bravado-core @@ -351,14 +508,20 @@ 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 +530,7 @@ sympy==1.12 # via # matminer # pymatgen + # torch tabulate==0.9.0 # via pymatgen tenacity==8.2.3 @@ -378,52 +542,80 @@ tomli==2.0.1 # coverage # mypy # pytest +torch==2.1.0 + # 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 - # mp-api + # lightning-utilities # 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/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