diff --git a/emmet-api/requirements/ubuntu-latest_py3.10.txt b/emmet-api/requirements/ubuntu-latest_py3.10.txt index 43236b45b4..ae98e96a5c 100644 --- a/emmet-api/requirements/ubuntu-latest_py3.10.txt +++ b/emmet-api/requirements/ubuntu-latest_py3.10.txt @@ -8,7 +8,7 @@ aioitertools==0.12.0 # via maggma annotated-types==0.7.0 # via pydantic -anyio==4.5.0 +anyio==4.6.0 # via starlette asgi-logger==0.1.0 # via emmet-api (setup.py) @@ -21,11 +21,11 @@ attrs==24.2.0 # referencing bcrypt==4.2.0 # via paramiko -boto3==1.35.23 +boto3==1.35.25 # via # emmet-api (setup.py) # maggma -botocore==1.35.23 +botocore==1.35.25 # via # boto3 # s3transfer @@ -55,7 +55,7 @@ dnspython==2.6.1 # via # maggma # pymongo -emmet-core==0.84.2rc10 +emmet-core==0.84.2 # via emmet-api (setup.py) envier==0.5.2 # via ddtrace @@ -65,7 +65,7 @@ fastapi==0.115.0 # via # emmet-api (setup.py) # maggma -fonttools==4.53.1 +fonttools==4.54.0 # via matplotlib gunicorn==23.0.0 # via emmet-api (setup.py) @@ -148,7 +148,7 @@ packaging==24.1 # scikit-image palettable==3.3.3 # via pymatgen -pandas==2.2.2 +pandas==2.2.3 # via # maggma # pymatgen @@ -257,7 +257,7 @@ spglib==2.5.0 # via pymatgen sshtunnel==0.4.0 # via maggma -starlette==0.38.5 +starlette==0.38.6 # via fastapi sympy==1.13.3 # via pymatgen @@ -265,7 +265,7 @@ tabulate==0.9.0 # via pymatgen tenacity==9.0.0 # via plotly -tifffile==2024.8.30 +tifffile==2024.9.20 # via scikit-image tqdm==4.66.5 # via @@ -282,7 +282,7 @@ typing-extensions==4.12.2 # pydantic-core # pydash # uvicorn -tzdata==2024.1 +tzdata==2024.2 # via pandas uncertainties==3.2.2 # via pymatgen diff --git a/emmet-api/requirements/ubuntu-latest_py3.10_extras.txt b/emmet-api/requirements/ubuntu-latest_py3.10_extras.txt index f1386dfb69..5e303a5711 100644 --- a/emmet-api/requirements/ubuntu-latest_py3.10_extras.txt +++ b/emmet-api/requirements/ubuntu-latest_py3.10_extras.txt @@ -8,7 +8,7 @@ aioitertools==0.12.0 # via maggma annotated-types==0.7.0 # via pydantic -anyio==4.5.0 +anyio==4.6.0 # via starlette asgi-logger==0.1.0 # via emmet-api (setup.py) @@ -21,11 +21,11 @@ attrs==24.2.0 # referencing bcrypt==4.2.0 # via paramiko -boto3==1.35.23 +boto3==1.35.25 # via # emmet-api (setup.py) # maggma -botocore==1.35.23 +botocore==1.35.25 # via # boto3 # s3transfer @@ -70,7 +70,7 @@ dnspython==2.6.1 # via # maggma # pymongo -emmet-core==0.84.2rc10 +emmet-core==0.84.2 # via emmet-api (setup.py) envier==0.5.2 # via ddtrace @@ -86,7 +86,7 @@ filelock==3.16.1 # via virtualenv flake8==7.1.1 # via emmet-api (setup.py) -fonttools==4.53.1 +fonttools==4.54.0 # via matplotlib ghp-import==2.1.0 # via mkdocs @@ -253,7 +253,7 @@ packaging==24.1 # scikit-image palettable==3.3.3 # via pymatgen -pandas==2.2.2 +pandas==2.2.3 # via # maggma # pymatgen @@ -319,7 +319,7 @@ pymatgen-analysis-alloys==0.0.6 # via emmet-api (setup.py) pymatgen-analysis-defects==2024.7.19 # via emmet-api (setup.py) -pymdown-extensions==10.9 +pymdown-extensions==10.10.1 # via # mkdocs-material # mkdocstrings @@ -405,7 +405,7 @@ spglib==2.5.0 # via pymatgen sshtunnel==0.4.0 # via maggma -starlette==0.38.5 +starlette==0.38.6 # via fastapi sympy==1.13.3 # via pymatgen @@ -413,7 +413,7 @@ tabulate==0.9.0 # via pymatgen tenacity==9.0.0 # via plotly -tifffile==2024.8.30 +tifffile==2024.9.20 # via scikit-image tomli==2.0.1 # via @@ -442,7 +442,7 @@ typing-extensions==4.12.2 # pydantic-core # pydash # uvicorn -tzdata==2024.1 +tzdata==2024.2 # via pandas uncertainties==3.2.2 # via pymatgen diff --git a/emmet-api/requirements/ubuntu-latest_py3.11.txt b/emmet-api/requirements/ubuntu-latest_py3.11.txt index 4a4cb05535..8b164106a1 100644 --- a/emmet-api/requirements/ubuntu-latest_py3.11.txt +++ b/emmet-api/requirements/ubuntu-latest_py3.11.txt @@ -8,7 +8,7 @@ aioitertools==0.12.0 # via maggma annotated-types==0.7.0 # via pydantic -anyio==4.5.0 +anyio==4.6.0 # via starlette asgi-logger==0.1.0 # via emmet-api (setup.py) @@ -21,11 +21,11 @@ attrs==24.2.0 # referencing bcrypt==4.2.0 # via paramiko -boto3==1.35.23 +boto3==1.35.25 # via # emmet-api (setup.py) # maggma -botocore==1.35.23 +botocore==1.35.25 # via # boto3 # s3transfer @@ -55,7 +55,7 @@ dnspython==2.6.1 # via # maggma # pymongo -emmet-core==0.84.2rc10 +emmet-core==0.84.2 # via emmet-api (setup.py) envier==0.5.2 # via ddtrace @@ -63,7 +63,7 @@ fastapi==0.115.0 # via # emmet-api (setup.py) # maggma -fonttools==4.53.1 +fonttools==4.54.0 # via matplotlib gunicorn==23.0.0 # via emmet-api (setup.py) @@ -146,7 +146,7 @@ packaging==24.1 # scikit-image palettable==3.3.3 # via pymatgen -pandas==2.2.2 +pandas==2.2.3 # via # maggma # pymatgen @@ -255,7 +255,7 @@ spglib==2.5.0 # via pymatgen sshtunnel==0.4.0 # via maggma -starlette==0.38.5 +starlette==0.38.6 # via fastapi sympy==1.13.3 # via pymatgen @@ -263,7 +263,7 @@ tabulate==0.9.0 # via pymatgen tenacity==9.0.0 # via plotly -tifffile==2024.8.30 +tifffile==2024.9.20 # via scikit-image tqdm==4.66.5 # via @@ -277,7 +277,7 @@ typing-extensions==4.12.2 # pydantic # pydantic-core # pydash -tzdata==2024.1 +tzdata==2024.2 # via pandas uncertainties==3.2.2 # via pymatgen diff --git a/emmet-api/requirements/ubuntu-latest_py3.11_extras.txt b/emmet-api/requirements/ubuntu-latest_py3.11_extras.txt index 2ffeb0c830..9278f61bb2 100644 --- a/emmet-api/requirements/ubuntu-latest_py3.11_extras.txt +++ b/emmet-api/requirements/ubuntu-latest_py3.11_extras.txt @@ -8,7 +8,7 @@ aioitertools==0.12.0 # via maggma annotated-types==0.7.0 # via pydantic -anyio==4.5.0 +anyio==4.6.0 # via starlette asgi-logger==0.1.0 # via emmet-api (setup.py) @@ -21,11 +21,11 @@ attrs==24.2.0 # referencing bcrypt==4.2.0 # via paramiko -boto3==1.35.23 +boto3==1.35.25 # via # emmet-api (setup.py) # maggma -botocore==1.35.23 +botocore==1.35.25 # via # boto3 # s3transfer @@ -70,7 +70,7 @@ dnspython==2.6.1 # via # maggma # pymongo -emmet-core==0.84.2rc10 +emmet-core==0.84.2 # via emmet-api (setup.py) envier==0.5.2 # via ddtrace @@ -82,7 +82,7 @@ filelock==3.16.1 # via virtualenv flake8==7.1.1 # via emmet-api (setup.py) -fonttools==4.53.1 +fonttools==4.54.0 # via matplotlib ghp-import==2.1.0 # via mkdocs @@ -249,7 +249,7 @@ packaging==24.1 # scikit-image palettable==3.3.3 # via pymatgen -pandas==2.2.2 +pandas==2.2.3 # via # maggma # pymatgen @@ -315,7 +315,7 @@ pymatgen-analysis-alloys==0.0.6 # via emmet-api (setup.py) pymatgen-analysis-defects==2024.7.19 # via emmet-api (setup.py) -pymdown-extensions==10.9 +pymdown-extensions==10.10.1 # via # mkdocs-material # mkdocstrings @@ -401,7 +401,7 @@ spglib==2.5.0 # via pymatgen sshtunnel==0.4.0 # via maggma -starlette==0.38.5 +starlette==0.38.6 # via fastapi sympy==1.13.3 # via pymatgen @@ -409,7 +409,7 @@ tabulate==0.9.0 # via pymatgen tenacity==9.0.0 # via plotly -tifffile==2024.8.30 +tifffile==2024.9.20 # via scikit-image tornado==6.4.1 # via livereload @@ -430,7 +430,7 @@ typing-extensions==4.12.2 # pydantic # pydantic-core # pydash -tzdata==2024.1 +tzdata==2024.2 # via pandas uncertainties==3.2.2 # via pymatgen diff --git a/emmet-builders/requirements/ubuntu-latest_py3.10.txt b/emmet-builders/requirements/ubuntu-latest_py3.10.txt index 025cdcb320..8463bd40f7 100644 --- a/emmet-builders/requirements/ubuntu-latest_py3.10.txt +++ b/emmet-builders/requirements/ubuntu-latest_py3.10.txt @@ -9,7 +9,9 @@ aioitertools==0.12.0 annotated-types==0.7.0 # via pydantic ase==3.23.0 - # via matcalc + # via + # matcalc + # pymatgen-analysis-diffusion attrs==24.2.0 # via # jsonlines @@ -17,9 +19,9 @@ attrs==24.2.0 # referencing bcrypt==4.2.0 # via paramiko -boto3==1.35.23 +boto3==1.35.25 # via maggma -botocore==1.35.23 +botocore==1.35.25 # via # boto3 # s3transfer @@ -41,7 +43,7 @@ dnspython==2.6.1 # via # maggma # pymongo -emmet-core[all]==0.84.1 +emmet-core[all]==0.84.2 # via # emmet-builders (setup.py) # mp-api @@ -49,7 +51,7 @@ exceptiongroup==1.2.2 # via pytest fasteners==0.19 # via mdanalysis -fonttools==4.53.1 +fonttools==4.54.0 # via matplotlib griddataformats==1.0.2 # via mdanalysis @@ -57,6 +59,8 @@ h5py==3.11.0 # via phonopy idna==3.10 # via requests +imageio==2.35.1 + # via scikit-image inflect==7.4.0 # via robocrys iniconfig==2.0.0 @@ -82,6 +86,8 @@ kiwisolver==1.4.7 # via matplotlib latexcodec==3.0.0 # via pybtex +lazy-loader==0.4 + # via scikit-image maggma==0.69.3 # via # emmet-builders (setup.py) @@ -98,6 +104,7 @@ matplotlib==3.9.2 # mdanalysis # phonopy # pymatgen + # seaborn # solvation-analysis mda-xdrlib==0.2.0 # via mdanalysis @@ -122,6 +129,8 @@ more-itertools==10.5.0 # via inflect mp-api==0.42.2 # via robocrys +mp-pyrho==0.4.4 + # via pymatgen-analysis-defects mpmath==1.3.0 # via sympy mrcfile==1.5.3 @@ -135,6 +144,7 @@ networkx==3.3 # via # pymatgen # robocrys + # scikit-image numpy==1.26.4 # via # ase @@ -142,6 +152,7 @@ numpy==1.26.4 # emmet-core # griddataformats # h5py + # imageio # maggma # matminer # matplotlib @@ -151,32 +162,40 @@ numpy==1.26.4 # patsy # phonopy # pymatgen + # pymatgen-analysis-defects + # pymatgen-analysis-diffusion # rdkit # robocrys + # scikit-image # scikit-learn # scipy + # seaborn # seekpath # shapely # solvation-analysis # spglib # statsmodels + # tifffile orjson==3.10.7 # via maggma packaging==24.1 # via + # lazy-loader # matplotlib # mdanalysis # mongomock # plotly # pytest + # scikit-image # statsmodels palettable==3.3.3 # via pymatgen -pandas==2.2.2 +pandas==2.2.3 # via # maggma # matminer # pymatgen + # seaborn # solvation-analysis # statsmodels paramiko==3.5.0 @@ -187,8 +206,10 @@ phonopy==2.28.0 # via matcalc pillow==10.4.0 # via + # imageio # matplotlib # rdkit + # scikit-image plotly==5.24.1 # via # pymatgen @@ -217,18 +238,22 @@ pydantic-settings==2.5.2 # maggma pydash==8.0.3 # via maggma -pymatgen==2024.4.13 +pymatgen==2024.9.17.1 # via # emmet-core # matcalc # matminer # mp-api + # mp-pyrho # pymatgen-analysis-alloys + # pymatgen-analysis-defects # pymatgen-analysis-diffusion # robocrys pymatgen-analysis-alloys==0.0.6 # via emmet-core -pymatgen-analysis-diffusion==2023.8.15 +pymatgen-analysis-defects==2024.7.19 + # via emmet-core +pymatgen-analysis-diffusion==2024.7.15 # via emmet-core pymongo==4.9.1 # via @@ -284,6 +309,8 @@ ruamel-yaml-clib==0.2.8 # via ruamel-yaml s3transfer==0.10.2 # via boto3 +scikit-image==0.24.0 + # via pymatgen-analysis-defects scikit-learn==1.5.2 # via matminer scipy==1.14.1 @@ -293,9 +320,12 @@ scipy==1.14.1 # mdanalysis # pymatgen # robocrys + # scikit-image # scikit-learn # solvation-analysis # statsmodels +seaborn==0.13.2 + # via pymatgen-analysis-diffusion seekpath==2.1.0 # via emmet-core sentinels==1.0.0 @@ -335,6 +365,8 @@ threadpoolctl==3.5.0 # via # mdanalysis # scikit-learn +tifffile==2024.9.20 + # via scikit-image tomli==2.0.1 # via pytest tqdm==4.66.5 @@ -353,7 +385,7 @@ typing-extensions==4.12.2 # pydantic-core # pydash # typeguard -tzdata==2024.1 +tzdata==2024.2 # via pandas uncertainties==3.2.2 # via pymatgen diff --git a/emmet-builders/requirements/ubuntu-latest_py3.10_extras.txt b/emmet-builders/requirements/ubuntu-latest_py3.10_extras.txt index 45349b1564..786fb217d7 100644 --- a/emmet-builders/requirements/ubuntu-latest_py3.10_extras.txt +++ b/emmet-builders/requirements/ubuntu-latest_py3.10_extras.txt @@ -19,6 +19,7 @@ ase==3.23.0 # chgnet # matcalc # matgl + # pymatgen-analysis-diffusion async-timeout==4.0.3 # via aiohttp attrs==24.2.0 @@ -29,9 +30,9 @@ attrs==24.2.0 # referencing bcrypt==4.2.0 # via paramiko -boto3==1.35.23 +boto3==1.35.25 # via maggma -botocore==1.35.23 +botocore==1.35.25 # via # boto3 # s3transfer @@ -47,7 +48,7 @@ cfgv==3.4.0 # via pre-commit charset-normalizer==3.3.2 # via requests -chgnet==0.3.8 +chgnet==0.4.0 # via emmet-core click==8.1.7 # via @@ -68,14 +69,16 @@ cycler==0.12.1 cython==3.0.11 # via chgnet dgl==2.1.0 - # via matgl + # via + # emmet-core + # matgl distlib==0.3.8 # via virtualenv dnspython==2.6.1 # via # maggma # pymongo -emmet-core[all,ml]==0.84.1 +emmet-core[all,ml]==0.84.2 # via # emmet-builders (setup.py) # mp-api @@ -90,7 +93,7 @@ filelock==3.16.1 # virtualenv flake8==7.1.1 # via emmet-builders (setup.py) -fonttools==4.53.1 +fonttools==4.54.0 # via matplotlib frozenlist==1.4.1 # via @@ -117,6 +120,8 @@ idna==3.10 # via # requests # yarl +imageio==2.35.1 + # via scikit-image inflect==7.4.0 # via robocrys iniconfig==2.0.0 @@ -151,6 +156,8 @@ kiwisolver==1.4.7 # via matplotlib latexcodec==3.0.0 # via pybtex +lazy-loader==0.4 + # via scikit-image lightning==2.4.0 # via matgl lightning-utilities==0.11.7 @@ -191,6 +198,7 @@ matplotlib==3.9.2 # mdanalysis # phonopy # pymatgen + # seaborn # solvation-analysis mccabe==0.7.0 # via flake8 @@ -255,6 +263,8 @@ more-itertools==10.5.0 # via inflect mp-api==0.42.2 # via robocrys +mp-pyrho==0.4.4 + # via pymatgen-analysis-defects mpmath==1.3.0 # via sympy mrcfile==1.5.3 @@ -281,6 +291,7 @@ networkx==3.3 # dgl # pymatgen # robocrys + # scikit-image # torch nodeenv==1.9.1 # via pre-commit @@ -293,6 +304,7 @@ numpy==1.26.4 # emmet-core # griddataformats # h5py + # imageio # maggma # matminer # matplotlib @@ -302,16 +314,21 @@ numpy==1.26.4 # patsy # phonopy # pymatgen + # pymatgen-analysis-defects + # pymatgen-analysis-diffusion # rdkit # robocrys + # scikit-image # scikit-learn # scipy + # seaborn # seekpath # shapely # solvation-analysis # spglib # statsmodels # tidynamics + # tifffile # torchmetrics nvidia-cublas-cu12==12.1.3.1 # via @@ -350,6 +367,7 @@ orjson==3.10.7 # via maggma packaging==24.1 # via + # lazy-loader # lightning # lightning-utilities # matplotlib @@ -359,15 +377,17 @@ packaging==24.1 # plotly # pytest # pytorch-lightning + # scikit-image # statsmodels # torchmetrics palettable==3.3.3 # via pymatgen -pandas==2.2.2 +pandas==2.2.3 # via # maggma # matminer # pymatgen + # seaborn # solvation-analysis # statsmodels paramiko==3.5.0 @@ -380,8 +400,10 @@ phonopy==2.28.0 # via matcalc pillow==10.4.0 # via + # imageio # matplotlib # rdkit + # scikit-image platformdirs==4.3.6 # via # mkdocs-get-deps @@ -430,7 +452,7 @@ pyflakes==3.2.0 # via flake8 pygments==2.18.0 # via mkdocs-material -pymatgen==2024.4.13 +pymatgen==2024.9.17.1 # via # chgnet # emmet-core @@ -438,14 +460,18 @@ pymatgen==2024.4.13 # matgl # matminer # mp-api + # mp-pyrho # pymatgen-analysis-alloys + # pymatgen-analysis-defects # pymatgen-analysis-diffusion # robocrys pymatgen-analysis-alloys==0.0.6 # via emmet-core -pymatgen-analysis-diffusion==2023.8.15 +pymatgen-analysis-defects==2024.7.19 # via emmet-core -pymdown-extensions==10.9 +pymatgen-analysis-diffusion==2024.7.15 + # via emmet-core +pymdown-extensions==10.10.1 # via # mkdocs-material # mkdocstrings @@ -523,6 +549,8 @@ ruamel-yaml-clib==0.2.8 # via ruamel-yaml s3transfer==0.10.2 # via boto3 +scikit-image==0.24.0 + # via pymatgen-analysis-defects scikit-learn==1.5.2 # via matminer scipy==1.14.1 @@ -533,9 +561,12 @@ scipy==1.14.1 # mdanalysis # pymatgen # robocrys + # scikit-image # scikit-learn # solvation-analysis # statsmodels +seaborn==0.13.2 + # via pymatgen-analysis-diffusion seekpath==2.1.0 # via emmet-core sentinels==1.0.0 @@ -580,6 +611,8 @@ threadpoolctl==3.5.0 # scikit-learn tidynamics==1.1.2 # via transport-analysis +tifffile==2024.9.20 + # via scikit-image tomli==2.0.1 # via # coverage @@ -624,6 +657,7 @@ types-setuptools==75.1.0.20240917 # via emmet-builders (setup.py) typing-extensions==4.12.2 # via + # chgnet # emmet-core # lightning # lightning-utilities @@ -636,7 +670,7 @@ typing-extensions==4.12.2 # pytorch-lightning # torch # typeguard -tzdata==2024.1 +tzdata==2024.2 # via pandas uncertainties==3.2.2 # via pymatgen @@ -656,7 +690,7 @@ wincertstore==0.2.1 # via emmet-builders (setup.py) wrapt==1.16.0 # via smart-open -yarl==1.11.1 +yarl==1.12.1 # via aiohttp # The following packages are considered to be unsafe in a requirements file: diff --git a/emmet-builders/requirements/ubuntu-latest_py3.11.txt b/emmet-builders/requirements/ubuntu-latest_py3.11.txt index d40d145310..5c501f7fa5 100644 --- a/emmet-builders/requirements/ubuntu-latest_py3.11.txt +++ b/emmet-builders/requirements/ubuntu-latest_py3.11.txt @@ -9,7 +9,9 @@ aioitertools==0.12.0 annotated-types==0.7.0 # via pydantic ase==3.23.0 - # via matcalc + # via + # matcalc + # pymatgen-analysis-diffusion attrs==24.2.0 # via # jsonlines @@ -17,9 +19,9 @@ attrs==24.2.0 # referencing bcrypt==4.2.0 # via paramiko -boto3==1.35.23 +boto3==1.35.25 # via maggma -botocore==1.35.23 +botocore==1.35.25 # via # boto3 # s3transfer @@ -41,13 +43,13 @@ dnspython==2.6.1 # via # maggma # pymongo -emmet-core[all]==0.84.1 +emmet-core[all]==0.84.2 # via # emmet-builders (setup.py) # mp-api fasteners==0.19 # via mdanalysis -fonttools==4.53.1 +fonttools==4.54.0 # via matplotlib griddataformats==1.0.2 # via mdanalysis @@ -55,6 +57,8 @@ h5py==3.11.0 # via phonopy idna==3.10 # via requests +imageio==2.35.1 + # via scikit-image inflect==7.4.0 # via robocrys iniconfig==2.0.0 @@ -80,6 +84,8 @@ kiwisolver==1.4.7 # via matplotlib latexcodec==3.0.0 # via pybtex +lazy-loader==0.4 + # via scikit-image maggma==0.69.3 # via # emmet-builders (setup.py) @@ -96,6 +102,7 @@ matplotlib==3.9.2 # mdanalysis # phonopy # pymatgen + # seaborn # solvation-analysis mda-xdrlib==0.2.0 # via mdanalysis @@ -120,6 +127,8 @@ more-itertools==10.5.0 # via inflect mp-api==0.42.2 # via robocrys +mp-pyrho==0.4.4 + # via pymatgen-analysis-defects mpmath==1.3.0 # via sympy mrcfile==1.5.3 @@ -133,6 +142,7 @@ networkx==3.3 # via # pymatgen # robocrys + # scikit-image numpy==1.26.4 # via # ase @@ -140,6 +150,7 @@ numpy==1.26.4 # emmet-core # griddataformats # h5py + # imageio # maggma # matminer # matplotlib @@ -149,32 +160,40 @@ numpy==1.26.4 # patsy # phonopy # pymatgen + # pymatgen-analysis-defects + # pymatgen-analysis-diffusion # rdkit # robocrys + # scikit-image # scikit-learn # scipy + # seaborn # seekpath # shapely # solvation-analysis # spglib # statsmodels + # tifffile orjson==3.10.7 # via maggma packaging==24.1 # via + # lazy-loader # matplotlib # mdanalysis # mongomock # plotly # pytest + # scikit-image # statsmodels palettable==3.3.3 # via pymatgen -pandas==2.2.2 +pandas==2.2.3 # via # maggma # matminer # pymatgen + # seaborn # solvation-analysis # statsmodels paramiko==3.5.0 @@ -185,8 +204,10 @@ phonopy==2.28.0 # via matcalc pillow==10.4.0 # via + # imageio # matplotlib # rdkit + # scikit-image plotly==5.24.1 # via # pymatgen @@ -215,18 +236,22 @@ pydantic-settings==2.5.2 # maggma pydash==8.0.3 # via maggma -pymatgen==2024.4.13 +pymatgen==2024.9.17.1 # via # emmet-core # matcalc # matminer # mp-api + # mp-pyrho # pymatgen-analysis-alloys + # pymatgen-analysis-defects # pymatgen-analysis-diffusion # robocrys pymatgen-analysis-alloys==0.0.6 # via emmet-core -pymatgen-analysis-diffusion==2023.8.15 +pymatgen-analysis-defects==2024.7.19 + # via emmet-core +pymatgen-analysis-diffusion==2024.7.15 # via emmet-core pymongo==4.9.1 # via @@ -282,6 +307,8 @@ ruamel-yaml-clib==0.2.8 # via ruamel-yaml s3transfer==0.10.2 # via boto3 +scikit-image==0.24.0 + # via pymatgen-analysis-defects scikit-learn==1.5.2 # via matminer scipy==1.14.1 @@ -291,9 +318,12 @@ scipy==1.14.1 # mdanalysis # pymatgen # robocrys + # scikit-image # scikit-learn # solvation-analysis # statsmodels +seaborn==0.13.2 + # via pymatgen-analysis-diffusion seekpath==2.1.0 # via emmet-core sentinels==1.0.0 @@ -333,6 +363,8 @@ threadpoolctl==3.5.0 # via # mdanalysis # scikit-learn +tifffile==2024.9.20 + # via scikit-image tqdm==4.66.5 # via # maggma @@ -349,7 +381,7 @@ typing-extensions==4.12.2 # pydantic-core # pydash # typeguard -tzdata==2024.1 +tzdata==2024.2 # via pandas uncertainties==3.2.2 # via pymatgen diff --git a/emmet-builders/requirements/ubuntu-latest_py3.11_extras.txt b/emmet-builders/requirements/ubuntu-latest_py3.11_extras.txt index 2d69bd0d1d..04b972ddcc 100644 --- a/emmet-builders/requirements/ubuntu-latest_py3.11_extras.txt +++ b/emmet-builders/requirements/ubuntu-latest_py3.11_extras.txt @@ -19,6 +19,7 @@ ase==3.23.0 # chgnet # matcalc # matgl + # pymatgen-analysis-diffusion attrs==24.2.0 # via # aiohttp @@ -27,9 +28,9 @@ attrs==24.2.0 # referencing bcrypt==4.2.0 # via paramiko -boto3==1.35.23 +boto3==1.35.25 # via maggma -botocore==1.35.23 +botocore==1.35.25 # via # boto3 # s3transfer @@ -45,7 +46,7 @@ cfgv==3.4.0 # via pre-commit charset-normalizer==3.3.2 # via requests -chgnet==0.3.8 +chgnet==0.4.0 # via emmet-core click==8.1.7 # via @@ -66,14 +67,16 @@ cycler==0.12.1 cython==3.0.11 # via chgnet dgl==2.1.0 - # via matgl + # via + # emmet-core + # matgl distlib==0.3.8 # via virtualenv dnspython==2.6.1 # via # maggma # pymongo -emmet-core[all,ml]==0.84.1 +emmet-core[all,ml]==0.84.2 # via # emmet-builders (setup.py) # mp-api @@ -86,7 +89,7 @@ filelock==3.16.1 # virtualenv flake8==7.1.1 # via emmet-builders (setup.py) -fonttools==4.53.1 +fonttools==4.54.0 # via matplotlib frozenlist==1.4.1 # via @@ -113,6 +116,8 @@ idna==3.10 # via # requests # yarl +imageio==2.35.1 + # via scikit-image inflect==7.4.0 # via robocrys iniconfig==2.0.0 @@ -147,6 +152,8 @@ kiwisolver==1.4.7 # via matplotlib latexcodec==3.0.0 # via pybtex +lazy-loader==0.4 + # via scikit-image lightning==2.4.0 # via matgl lightning-utilities==0.11.7 @@ -187,6 +194,7 @@ matplotlib==3.9.2 # mdanalysis # phonopy # pymatgen + # seaborn # solvation-analysis mccabe==0.7.0 # via flake8 @@ -251,6 +259,8 @@ more-itertools==10.5.0 # via inflect mp-api==0.42.2 # via robocrys +mp-pyrho==0.4.4 + # via pymatgen-analysis-defects mpmath==1.3.0 # via sympy mrcfile==1.5.3 @@ -277,6 +287,7 @@ networkx==3.3 # dgl # pymatgen # robocrys + # scikit-image # torch nodeenv==1.9.1 # via pre-commit @@ -289,6 +300,7 @@ numpy==1.26.4 # emmet-core # griddataformats # h5py + # imageio # maggma # matminer # matplotlib @@ -298,16 +310,21 @@ numpy==1.26.4 # patsy # phonopy # pymatgen + # pymatgen-analysis-defects + # pymatgen-analysis-diffusion # rdkit # robocrys + # scikit-image # scikit-learn # scipy + # seaborn # seekpath # shapely # solvation-analysis # spglib # statsmodels # tidynamics + # tifffile # torchmetrics nvidia-cublas-cu12==12.1.3.1 # via @@ -346,6 +363,7 @@ orjson==3.10.7 # via maggma packaging==24.1 # via + # lazy-loader # lightning # lightning-utilities # matplotlib @@ -355,15 +373,17 @@ packaging==24.1 # plotly # pytest # pytorch-lightning + # scikit-image # statsmodels # torchmetrics palettable==3.3.3 # via pymatgen -pandas==2.2.2 +pandas==2.2.3 # via # maggma # matminer # pymatgen + # seaborn # solvation-analysis # statsmodels paramiko==3.5.0 @@ -376,8 +396,10 @@ phonopy==2.28.0 # via matcalc pillow==10.4.0 # via + # imageio # matplotlib # rdkit + # scikit-image platformdirs==4.3.6 # via # mkdocs-get-deps @@ -426,7 +448,7 @@ pyflakes==3.2.0 # via flake8 pygments==2.18.0 # via mkdocs-material -pymatgen==2024.4.13 +pymatgen==2024.9.17.1 # via # chgnet # emmet-core @@ -434,14 +456,18 @@ pymatgen==2024.4.13 # matgl # matminer # mp-api + # mp-pyrho # pymatgen-analysis-alloys + # pymatgen-analysis-defects # pymatgen-analysis-diffusion # robocrys pymatgen-analysis-alloys==0.0.6 # via emmet-core -pymatgen-analysis-diffusion==2023.8.15 +pymatgen-analysis-defects==2024.7.19 # via emmet-core -pymdown-extensions==10.9 +pymatgen-analysis-diffusion==2024.7.15 + # via emmet-core +pymdown-extensions==10.10.1 # via # mkdocs-material # mkdocstrings @@ -519,6 +545,8 @@ ruamel-yaml-clib==0.2.8 # via ruamel-yaml s3transfer==0.10.2 # via boto3 +scikit-image==0.24.0 + # via pymatgen-analysis-defects scikit-learn==1.5.2 # via matminer scipy==1.14.1 @@ -529,9 +557,12 @@ scipy==1.14.1 # mdanalysis # pymatgen # robocrys + # scikit-image # scikit-learn # solvation-analysis # statsmodels +seaborn==0.13.2 + # via pymatgen-analysis-diffusion seekpath==2.1.0 # via emmet-core sentinels==1.0.0 @@ -576,6 +607,8 @@ threadpoolctl==3.5.0 # scikit-learn tidynamics==1.1.2 # via transport-analysis +tifffile==2024.9.20 + # via scikit-image torch==2.4.1 # via # chgnet @@ -615,6 +648,7 @@ types-setuptools==75.1.0.20240917 # via emmet-builders (setup.py) typing-extensions==4.12.2 # via + # chgnet # emmet-core # lightning # lightning-utilities @@ -626,7 +660,7 @@ typing-extensions==4.12.2 # pytorch-lightning # torch # typeguard -tzdata==2024.1 +tzdata==2024.2 # via pandas uncertainties==3.2.2 # via pymatgen @@ -646,7 +680,7 @@ wincertstore==0.2.1 # via emmet-builders (setup.py) wrapt==1.16.0 # via smart-open -yarl==1.11.1 +yarl==1.12.1 # via aiohttp # The following packages are considered to be unsafe in a requirements file: diff --git a/emmet-core/requirements/ubuntu-latest_py3.10.txt b/emmet-core/requirements/ubuntu-latest_py3.10.txt index 7adbd16fe1..17ce4735ab 100644 --- a/emmet-core/requirements/ubuntu-latest_py3.10.txt +++ b/emmet-core/requirements/ubuntu-latest_py3.10.txt @@ -14,7 +14,7 @@ contourpy==1.3.0 # via matplotlib cycler==0.12.1 # via matplotlib -fonttools==4.53.1 +fonttools==4.54.0 # via matplotlib idna==3.10 # via requests @@ -49,7 +49,7 @@ packaging==24.1 # plotly palettable==3.3.3 # via pymatgen -pandas==2.2.2 +pandas==2.2.3 # via pymatgen pillow==10.4.0 # via matplotlib @@ -108,7 +108,7 @@ typing-extensions==4.12.2 # emmet-core (setup.py) # pydantic # pydantic-core -tzdata==2024.1 +tzdata==2024.2 # via pandas uncertainties==3.2.2 # via pymatgen diff --git a/emmet-core/requirements/ubuntu-latest_py3.10_extras.txt b/emmet-core/requirements/ubuntu-latest_py3.10_extras.txt index 33f1ac7422..fddba2c6c7 100644 --- a/emmet-core/requirements/ubuntu-latest_py3.10_extras.txt +++ b/emmet-core/requirements/ubuntu-latest_py3.10_extras.txt @@ -30,9 +30,9 @@ attrs==24.2.0 # referencing bcrypt==4.2.0 # via paramiko -boto3==1.35.23 +boto3==1.35.25 # via maggma -botocore==1.35.23 +botocore==1.35.25 # via # boto3 # s3transfer @@ -80,7 +80,7 @@ dnspython==2.6.1 # via # maggma # pymongo -emmet-core==0.84.2rc10 +emmet-core==0.84.2 # via mp-api exceptiongroup==1.2.2 # via pytest @@ -93,7 +93,7 @@ filelock==3.16.1 # virtualenv flake8==7.1.1 # via emmet-core (setup.py) -fonttools==4.53.1 +fonttools==4.54.0 # via matplotlib frozenlist==1.4.1 # via @@ -378,7 +378,7 @@ packaging==24.1 # torchmetrics palettable==3.3.3 # via pymatgen -pandas==2.2.2 +pandas==2.2.3 # via # maggma # matminer @@ -473,7 +473,7 @@ pymatgen-analysis-defects==2024.7.19 # via emmet-core (setup.py) pymatgen-analysis-diffusion==2024.7.15 # via emmet-core (setup.py) -pymdown-extensions==10.9 +pymdown-extensions==10.10.1 # via # mkdocs-material # mkdocstrings @@ -610,7 +610,7 @@ threadpoolctl==3.5.0 # via # mdanalysis # scikit-learn -tifffile==2024.8.30 +tifffile==2024.9.20 # via scikit-image tomli==2.0.1 # via @@ -668,7 +668,7 @@ typing-extensions==4.12.2 # pytorch-lightning # torch # typeguard -tzdata==2024.1 +tzdata==2024.2 # via pandas uncertainties==3.2.2 # via pymatgen @@ -688,7 +688,7 @@ wincertstore==0.2.1 # via emmet-core (setup.py) wrapt==1.16.0 # via smart-open -yarl==1.11.1 +yarl==1.12.1 # via aiohttp # The following packages are considered to be unsafe in a requirements file: diff --git a/emmet-core/requirements/ubuntu-latest_py3.11.txt b/emmet-core/requirements/ubuntu-latest_py3.11.txt index ab765ef1ee..476721d87b 100644 --- a/emmet-core/requirements/ubuntu-latest_py3.11.txt +++ b/emmet-core/requirements/ubuntu-latest_py3.11.txt @@ -14,7 +14,7 @@ contourpy==1.3.0 # via matplotlib cycler==0.12.1 # via matplotlib -fonttools==4.53.1 +fonttools==4.54.0 # via matplotlib idna==3.10 # via requests @@ -49,7 +49,7 @@ packaging==24.1 # plotly palettable==3.3.3 # via pymatgen -pandas==2.2.2 +pandas==2.2.3 # via pymatgen pillow==10.4.0 # via matplotlib @@ -108,7 +108,7 @@ typing-extensions==4.12.2 # emmet-core (setup.py) # pydantic # pydantic-core -tzdata==2024.1 +tzdata==2024.2 # via pandas uncertainties==3.2.2 # via pymatgen diff --git a/emmet-core/requirements/ubuntu-latest_py3.11_extras.txt b/emmet-core/requirements/ubuntu-latest_py3.11_extras.txt index e483dfe217..2e6ea2f2dd 100644 --- a/emmet-core/requirements/ubuntu-latest_py3.11_extras.txt +++ b/emmet-core/requirements/ubuntu-latest_py3.11_extras.txt @@ -28,9 +28,9 @@ attrs==24.2.0 # referencing bcrypt==4.2.0 # via paramiko -boto3==1.35.23 +boto3==1.35.25 # via maggma -botocore==1.35.23 +botocore==1.35.25 # via # boto3 # s3transfer @@ -78,7 +78,7 @@ dnspython==2.6.1 # via # maggma # pymongo -emmet-core==0.84.2rc10 +emmet-core==0.84.2 # via mp-api fasteners==0.19 # via mdanalysis @@ -89,7 +89,7 @@ filelock==3.16.1 # virtualenv flake8==7.1.1 # via emmet-core (setup.py) -fonttools==4.53.1 +fonttools==4.54.0 # via matplotlib frozenlist==1.4.1 # via @@ -374,7 +374,7 @@ packaging==24.1 # torchmetrics palettable==3.3.3 # via pymatgen -pandas==2.2.2 +pandas==2.2.3 # via # maggma # matminer @@ -469,7 +469,7 @@ pymatgen-analysis-defects==2024.7.19 # via emmet-core (setup.py) pymatgen-analysis-diffusion==2024.7.15 # via emmet-core (setup.py) -pymdown-extensions==10.9 +pymdown-extensions==10.10.1 # via # mkdocs-material # mkdocstrings @@ -606,7 +606,7 @@ threadpoolctl==3.5.0 # via # mdanalysis # scikit-learn -tifffile==2024.8.30 +tifffile==2024.9.20 # via scikit-image torch==2.4.1 # via @@ -658,7 +658,7 @@ typing-extensions==4.12.2 # pytorch-lightning # torch # typeguard -tzdata==2024.1 +tzdata==2024.2 # via pandas uncertainties==3.2.2 # via pymatgen @@ -678,7 +678,7 @@ wincertstore==0.2.1 # via emmet-core (setup.py) wrapt==1.16.0 # via smart-open -yarl==1.11.1 +yarl==1.12.1 # via aiohttp # The following packages are considered to be unsafe in a requirements file: