diff --git a/emmet-api/requirements/ubuntu-latest_py3.10.txt b/emmet-api/requirements/ubuntu-latest_py3.10.txt index ca1687df98..8554c47450 100644 --- a/emmet-api/requirements/ubuntu-latest_py3.10.txt +++ b/emmet-api/requirements/ubuntu-latest_py3.10.txt @@ -314,7 +314,7 @@ tqdm==4.66.4 # pymatgen typer==0.12.3 # via fastapi-cli -typing-extensions==4.12.1 +typing-extensions==4.12.2 # via # anyio # asgiref diff --git a/emmet-api/requirements/ubuntu-latest_py3.10_extras.txt b/emmet-api/requirements/ubuntu-latest_py3.10_extras.txt index eb9458e464..ccc62434a3 100644 --- a/emmet-api/requirements/ubuntu-latest_py3.10_extras.txt +++ b/emmet-api/requirements/ubuntu-latest_py3.10_extras.txt @@ -464,7 +464,7 @@ types-requests==2.32.0.20240602 # via emmet-api (setup.py) types-setuptools==70.0.0.20240524 # via emmet-api (setup.py) -typing-extensions==4.12.1 +typing-extensions==4.12.2 # via # anyio # asgiref diff --git a/emmet-api/requirements/ubuntu-latest_py3.11.txt b/emmet-api/requirements/ubuntu-latest_py3.11.txt index 550317d32a..357d1d1ea0 100644 --- a/emmet-api/requirements/ubuntu-latest_py3.11.txt +++ b/emmet-api/requirements/ubuntu-latest_py3.11.txt @@ -310,7 +310,7 @@ tqdm==4.66.4 # pymatgen typer==0.12.3 # via fastapi-cli -typing-extensions==4.12.1 +typing-extensions==4.12.2 # via # ddtrace # emmet-core diff --git a/emmet-api/requirements/ubuntu-latest_py3.11_extras.txt b/emmet-api/requirements/ubuntu-latest_py3.11_extras.txt index 4655ebdff6..d333eb3432 100644 --- a/emmet-api/requirements/ubuntu-latest_py3.11_extras.txt +++ b/emmet-api/requirements/ubuntu-latest_py3.11_extras.txt @@ -454,7 +454,7 @@ types-requests==2.32.0.20240602 # via emmet-api (setup.py) types-setuptools==70.0.0.20240524 # via emmet-api (setup.py) -typing-extensions==4.12.1 +typing-extensions==4.12.2 # via # ddtrace # emmet-core diff --git a/emmet-api/requirements/ubuntu-latest_py3.9.txt b/emmet-api/requirements/ubuntu-latest_py3.9.txt index 29faa223bd..0bd797d600 100644 --- a/emmet-api/requirements/ubuntu-latest_py3.9.txt +++ b/emmet-api/requirements/ubuntu-latest_py3.9.txt @@ -320,7 +320,7 @@ tqdm==4.66.4 # pymatgen typer==0.12.3 # via fastapi-cli -typing-extensions==4.12.1 +typing-extensions==4.12.2 # via # aioitertools # anyio diff --git a/emmet-api/requirements/ubuntu-latest_py3.9_extras.txt b/emmet-api/requirements/ubuntu-latest_py3.9_extras.txt index 11a7d5c636..d208c3b095 100644 --- a/emmet-api/requirements/ubuntu-latest_py3.9_extras.txt +++ b/emmet-api/requirements/ubuntu-latest_py3.9_extras.txt @@ -476,7 +476,7 @@ types-setuptools==70.0.0.20240524 # via emmet-api (setup.py) types-urllib3==1.26.25.14 # via types-requests -typing-extensions==4.12.1 +typing-extensions==4.12.2 # via # aioitertools # anyio diff --git a/emmet-builders/requirements/ubuntu-latest_py3.10.txt b/emmet-builders/requirements/ubuntu-latest_py3.10.txt index 00663d7142..c29465bf1b 100644 --- a/emmet-builders/requirements/ubuntu-latest_py3.10.txt +++ b/emmet-builders/requirements/ubuntu-latest_py3.10.txt @@ -64,15 +64,21 @@ emmet-core[all]==0.83.8 # emmet-builders (setup.py) # mp-api exceptiongroup==1.2.1 - # via anyio + # via + # anyio + # pytest fastapi==0.111.0 # via maggma fastapi-cli==0.0.4 # via fastapi +fasteners==0.19 + # via mdanalysis flask==3.0.3 # via mongogrant fonttools==4.53.0 # via matplotlib +griddataformats==1.0.2 + # via mdanalysis h11==0.14.0 # via # httpcore @@ -93,6 +99,8 @@ idna==3.7 # requests inflect==7.2.1 # via robocrys +iniconfig==2.0.0 + # via pytest itsdangerous==2.2.0 # via flask jinja2==3.1.4 @@ -106,6 +114,7 @@ jmespath==1.0.1 joblib==1.4.2 # via # matcalc + # mdanalysis # pymatgen # pymatgen-analysis-diffusion # scikit-learn @@ -136,10 +145,20 @@ matminer==0.9.2 matplotlib==3.9.0 # via # ase + # mdanalysis # phonopy # pymatgen + # solvation-analysis +mda-xdrlib==0.2.0 + # via mdanalysis +mdanalysis==2.7.0 + # via + # emmet-builders (setup.py) + # solvation-analysis mdurl==0.1.2 # via markdown-it-py +mmtf-python==1.1.3 + # via mdanalysis mongogrant==0.3.3 # via maggma mongomock==4.1.2 @@ -158,9 +177,12 @@ mp-api==0.41.2 # via robocrys mpmath==1.3.0 # via sympy +mrcfile==1.5.0 + # via griddataformats msgpack==1.0.8 # via # maggma + # mmtf-python # mp-api networkx==3.3 # via @@ -170,19 +192,26 @@ numpy==1.26.4 # via # ase # contourpy + # griddataformats # h5py # maggma # matminer # matplotlib + # mdanalysis + # mrcfile # pandas + # patsy # phonopy # pymatgen + # rdkit # robocrys # scikit-learn # scipy # seekpath # shapely + # solvation-analysis # spglib + # statsmodels orjson==3.10.3 # via # fastapi @@ -190,22 +219,35 @@ orjson==3.10.3 packaging==24.0 # via # matplotlib + # mdanalysis # mongomock # plotly + # pytest + # statsmodels palettable==3.3.3 # via pymatgen pandas==2.2.2 # via # matminer # pymatgen + # solvation-analysis + # statsmodels paramiko==3.4.0 # via sshtunnel -phonopy==2.23.1 +patsy==0.5.6 + # via statsmodels +phonopy==2.24.1 # via matcalc pillow==10.3.0 - # via matplotlib + # via + # matplotlib + # rdkit plotly==5.22.0 - # via pymatgen + # via + # pymatgen + # solvation-analysis +pluggy==1.5.0 + # via pytest pubchempy==1.0.4 # via robocrys pybtex==0.24.0 @@ -253,6 +295,8 @@ pynacl==1.5.0 # via paramiko pyparsing==3.1.2 # via matplotlib +pytest==8.2.2 + # via solvation-analysis python-dateutil==2.9.0.post0 # via # botocore @@ -274,6 +318,8 @@ pyyaml==6.0.1 # uvicorn pyzmq==26.0.3 # via maggma +rdkit==2023.9.6 + # via solvation-analysis referencing==0.35.1 # via # jsonschema @@ -303,12 +349,16 @@ s3transfer==0.10.1 # via boto3 scikit-learn==1.5.0 # via matminer -scipy==1.13.1 +scipy==1.12.0 # via # ase + # griddataformats + # mdanalysis # pymatgen # robocrys # scikit-learn + # solvation-analysis + # statsmodels seekpath==2.1.0 # via emmet-core sentinels==1.0.0 @@ -319,6 +369,7 @@ shellingham==1.5.4 # via typer six==1.16.0 # via + # patsy # pybtex # python-dateutil smart-open==7.0.4 @@ -327,6 +378,8 @@ sniffio==1.3.1 # via # anyio # httpx +solvation-analysis==0.4.0 + # via emmet-builders (setup.py) spglib==2.4.0 # via # phonopy @@ -337,6 +390,8 @@ sshtunnel==0.4.0 # via maggma starlette==0.37.2 # via fastapi +statsmodels==0.14.2 + # via solvation-analysis sympy==1.12.1 # via # matminer @@ -346,17 +401,22 @@ tabulate==0.9.0 tenacity==8.3.0 # via plotly threadpoolctl==3.5.0 - # via scikit-learn + # via + # mdanalysis + # scikit-learn +tomli==2.0.1 + # via pytest tqdm==4.66.4 # via # maggma # matminer + # mdanalysis # pymatgen typeguard==4.3.0 # via inflect typer==0.12.3 # via fastapi-cli -typing-extensions==4.12.1 +typing-extensions==4.12.2 # via # anyio # emmet-core diff --git a/emmet-builders/requirements/ubuntu-latest_py3.10_extras.txt b/emmet-builders/requirements/ubuntu-latest_py3.10_extras.txt index ba4e1e3b1f..3c608ba929 100644 --- a/emmet-builders/requirements/ubuntu-latest_py3.10_extras.txt +++ b/emmet-builders/requirements/ubuntu-latest_py3.10_extras.txt @@ -101,6 +101,8 @@ fastapi==0.111.0 # via maggma fastapi-cli==0.0.4 # via fastapi +fasteners==0.19 + # via mdanalysis filelock==3.14.0 # via # torch @@ -118,10 +120,13 @@ frozenlist==1.4.1 # aiosignal fsspec[http]==2024.6.0 # via + # lightning # pytorch-lightning # torch ghp-import==2.1.0 # via mkdocs +griddataformats==1.0.2 + # via mdanalysis griffe==0.45.2 # via mkdocstrings-python h11==0.14.0 @@ -169,6 +174,7 @@ jmespath==1.0.1 joblib==1.4.2 # via # matcalc + # mdanalysis # pymatgen # pymatgen-analysis-diffusion # scikit-learn @@ -182,8 +188,11 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==3.0.0 # via pybtex +lightning==2.2.5 + # via matgl lightning-utilities==0.11.2 # via + # lightning # pytorch-lightning # torchmetrics livereload==2.6.3 @@ -210,7 +219,7 @@ markupsafe==2.1.5 # werkzeug matcalc==0.0.4 # via emmet-core -matgl==1.1.1 +matgl==1.1.2 # via emmet-core matminer==0.9.2 # via @@ -219,10 +228,18 @@ matminer==0.9.2 matplotlib==3.9.0 # via # ase + # mdanalysis # phonopy # pymatgen + # solvation-analysis mccabe==0.7.0 # via flake8 +mda-xdrlib==0.2.0 + # via mdanalysis +mdanalysis==2.7.0 + # via + # emmet-builders (setup.py) + # solvation-analysis mdurl==0.1.2 # via markdown-it-py mergedeep==1.3.4 @@ -260,6 +277,8 @@ mkdocstrings[python]==0.25.1 # mkdocstrings-python mkdocstrings-python==1.10.3 # via mkdocstrings +mmtf-python==1.1.3 + # via mdanalysis mongogrant==0.3.3 # via maggma mongomock==4.1.2 @@ -278,9 +297,12 @@ mp-api==0.41.2 # via robocrys mpmath==1.3.0 # via sympy +mrcfile==1.5.0 + # via griddataformats msgpack==1.0.8 # via # maggma + # mmtf-python # mp-api multidict==6.0.5 # via @@ -308,20 +330,28 @@ numpy==1.26.4 # chgnet # contourpy # dgl + # griddataformats # h5py + # lightning # maggma # matminer # matplotlib + # mdanalysis + # mrcfile # pandas + # patsy # phonopy # pymatgen # pytorch-lightning + # rdkit # robocrys # scikit-learn # scipy # seekpath # shapely + # solvation-analysis # spglib + # statsmodels # torchmetrics nvidia-cublas-cu12==12.1.3.1 # via @@ -362,13 +392,16 @@ orjson==3.10.3 # maggma packaging==24.0 # via + # lightning # lightning-utilities # matplotlib + # mdanalysis # mkdocs # mongomock # plotly # pytest # pytorch-lightning + # statsmodels # torchmetrics palettable==3.3.3 # via pymatgen @@ -376,21 +409,29 @@ pandas==2.2.2 # via # matminer # pymatgen + # solvation-analysis + # statsmodels paramiko==3.4.0 # via sshtunnel pathspec==0.12.1 # via mkdocs -phonopy==2.23.1 +patsy==0.5.6 + # via statsmodels +phonopy==2.24.1 # via matcalc pillow==10.3.0 - # via matplotlib + # via + # matplotlib + # rdkit platformdirs==4.2.2 # via # mkdocs-get-deps # mkdocstrings # virtualenv plotly==5.22.0 - # via pymatgen + # via + # pymatgen + # solvation-analysis pluggy==1.5.0 # via pytest pre-commit==3.7.1 @@ -465,6 +506,7 @@ pytest==8.2.2 # via # emmet-builders (setup.py) # pytest-cov + # solvation-analysis pytest-cov==5.0.0 # via emmet-builders (setup.py) python-dateutil==2.9.0.post0 @@ -481,11 +523,12 @@ python-dotenv==1.0.1 python-multipart==0.0.9 # via fastapi pytorch-lightning==2.2.5 - # via matgl + # via lightning pytz==2024.1 # via pandas pyyaml==6.0.1 # via + # lightning # mkdocs # mkdocs-get-deps # mkdocs-markdownextradata-plugin @@ -500,6 +543,8 @@ pyyaml-env-tag==0.1 # via mkdocs pyzmq==26.0.3 # via maggma +rdkit==2023.9.6 + # via solvation-analysis referencing==0.35.1 # via # jsonschema @@ -531,13 +576,17 @@ s3transfer==0.10.1 # via boto3 scikit-learn==1.5.0 # via matminer -scipy==1.13.1 +scipy==1.12.0 # via # ase # dgl + # griddataformats + # mdanalysis # pymatgen # robocrys # scikit-learn + # solvation-analysis + # statsmodels seekpath==2.1.0 # via emmet-core sentinels==1.0.0 @@ -549,6 +598,7 @@ shellingham==1.5.4 six==1.16.0 # via # livereload + # patsy # pybtex # python-dateutil smart-open==7.0.4 @@ -559,6 +609,8 @@ sniffio==1.3.1 # httpx snowballstemmer==2.2.0 # via pydocstyle +solvation-analysis==0.4.0 + # via emmet-builders (setup.py) spglib==2.4.0 # via # phonopy @@ -569,6 +621,8 @@ sshtunnel==0.4.0 # via maggma starlette==0.37.2 # via fastapi +statsmodels==0.14.2 + # via solvation-analysis sympy==1.12.1 # via # matminer @@ -579,7 +633,9 @@ tabulate==0.9.0 tenacity==8.3.0 # via plotly threadpoolctl==3.5.0 - # via scikit-learn + # via + # mdanalysis + # scikit-learn tomli==2.0.1 # via # coverage @@ -588,6 +644,7 @@ tomli==2.0.1 torch==2.2.1 # via # chgnet + # lightning # matgl # pytorch-lightning # torchdata @@ -595,14 +652,18 @@ torch==2.2.1 torchdata==0.7.1 # via dgl torchmetrics==1.4.0.post0 - # via pytorch-lightning + # via + # lightning + # pytorch-lightning tornado==6.4.1 # via livereload tqdm==4.66.4 # via # dgl + # lightning # maggma # matminer + # mdanalysis # pymatgen # pytorch-lightning triton==2.2.0 @@ -615,12 +676,13 @@ types-requests==2.32.0.20240602 # via emmet-builders (setup.py) types-setuptools==70.0.0.20240524 # via emmet-builders (setup.py) -typing-extensions==4.12.1 +typing-extensions==4.12.2 # via # anyio # emmet-core # fastapi # inflect + # lightning # lightning-utilities # mp-api # mypy diff --git a/emmet-builders/requirements/ubuntu-latest_py3.11.txt b/emmet-builders/requirements/ubuntu-latest_py3.11.txt index 46b17bc4b8..e4b89b21d2 100644 --- a/emmet-builders/requirements/ubuntu-latest_py3.11.txt +++ b/emmet-builders/requirements/ubuntu-latest_py3.11.txt @@ -67,10 +67,14 @@ fastapi==0.111.0 # via maggma fastapi-cli==0.0.4 # via fastapi +fasteners==0.19 + # via mdanalysis flask==3.0.3 # via mongogrant fonttools==4.53.0 # via matplotlib +griddataformats==1.0.2 + # via mdanalysis h11==0.14.0 # via # httpcore @@ -91,6 +95,8 @@ idna==3.7 # requests inflect==7.2.1 # via robocrys +iniconfig==2.0.0 + # via pytest itsdangerous==2.2.0 # via flask jinja2==3.1.4 @@ -104,6 +110,7 @@ jmespath==1.0.1 joblib==1.4.2 # via # matcalc + # mdanalysis # pymatgen # pymatgen-analysis-diffusion # scikit-learn @@ -134,10 +141,20 @@ matminer==0.9.2 matplotlib==3.9.0 # via # ase + # mdanalysis # phonopy # pymatgen + # solvation-analysis +mda-xdrlib==0.2.0 + # via mdanalysis +mdanalysis==2.7.0 + # via + # emmet-builders (setup.py) + # solvation-analysis mdurl==0.1.2 # via markdown-it-py +mmtf-python==1.1.3 + # via mdanalysis mongogrant==0.3.3 # via maggma mongomock==4.1.2 @@ -156,9 +173,12 @@ mp-api==0.41.2 # via robocrys mpmath==1.3.0 # via sympy +mrcfile==1.5.0 + # via griddataformats msgpack==1.0.8 # via # maggma + # mmtf-python # mp-api networkx==3.3 # via @@ -168,19 +188,26 @@ numpy==1.26.4 # via # ase # contourpy + # griddataformats # h5py # maggma # matminer # matplotlib + # mdanalysis + # mrcfile # pandas + # patsy # phonopy # pymatgen + # rdkit # robocrys # scikit-learn # scipy # seekpath # shapely + # solvation-analysis # spglib + # statsmodels orjson==3.10.3 # via # fastapi @@ -188,22 +215,35 @@ orjson==3.10.3 packaging==24.0 # via # matplotlib + # mdanalysis # mongomock # plotly + # pytest + # statsmodels palettable==3.3.3 # via pymatgen pandas==2.2.2 # via # matminer # pymatgen + # solvation-analysis + # statsmodels paramiko==3.4.0 # via sshtunnel -phonopy==2.23.1 +patsy==0.5.6 + # via statsmodels +phonopy==2.24.1 # via matcalc pillow==10.3.0 - # via matplotlib + # via + # matplotlib + # rdkit plotly==5.22.0 - # via pymatgen + # via + # pymatgen + # solvation-analysis +pluggy==1.5.0 + # via pytest pubchempy==1.0.4 # via robocrys pybtex==0.24.0 @@ -251,6 +291,8 @@ pynacl==1.5.0 # via paramiko pyparsing==3.1.2 # via matplotlib +pytest==8.2.2 + # via solvation-analysis python-dateutil==2.9.0.post0 # via # botocore @@ -272,6 +314,8 @@ pyyaml==6.0.1 # uvicorn pyzmq==26.0.3 # via maggma +rdkit==2023.9.6 + # via solvation-analysis referencing==0.35.1 # via # jsonschema @@ -301,12 +345,16 @@ s3transfer==0.10.1 # via boto3 scikit-learn==1.5.0 # via matminer -scipy==1.13.1 +scipy==1.12.0 # via # ase + # griddataformats + # mdanalysis # pymatgen # robocrys # scikit-learn + # solvation-analysis + # statsmodels seekpath==2.1.0 # via emmet-core sentinels==1.0.0 @@ -317,6 +365,7 @@ shellingham==1.5.4 # via typer six==1.16.0 # via + # patsy # pybtex # python-dateutil smart-open==7.0.4 @@ -325,6 +374,8 @@ sniffio==1.3.1 # via # anyio # httpx +solvation-analysis==0.4.0 + # via emmet-builders (setup.py) spglib==2.4.0 # via # phonopy @@ -335,6 +386,8 @@ sshtunnel==0.4.0 # via maggma starlette==0.37.2 # via fastapi +statsmodels==0.14.2 + # via solvation-analysis sympy==1.12.1 # via # matminer @@ -344,17 +397,20 @@ tabulate==0.9.0 tenacity==8.3.0 # via plotly threadpoolctl==3.5.0 - # via scikit-learn + # via + # mdanalysis + # scikit-learn tqdm==4.66.4 # via # maggma # matminer + # mdanalysis # pymatgen typeguard==4.3.0 # via inflect typer==0.12.3 # via fastapi-cli -typing-extensions==4.12.1 +typing-extensions==4.12.2 # via # emmet-core # fastapi diff --git a/emmet-builders/requirements/ubuntu-latest_py3.11_extras.txt b/emmet-builders/requirements/ubuntu-latest_py3.11_extras.txt index e66d0f1b49..645ba067e1 100644 --- a/emmet-builders/requirements/ubuntu-latest_py3.11_extras.txt +++ b/emmet-builders/requirements/ubuntu-latest_py3.11_extras.txt @@ -95,6 +95,8 @@ fastapi==0.111.0 # via maggma fastapi-cli==0.0.4 # via fastapi +fasteners==0.19 + # via mdanalysis filelock==3.14.0 # via # torch @@ -112,10 +114,13 @@ frozenlist==1.4.1 # aiosignal fsspec[http]==2024.6.0 # via + # lightning # pytorch-lightning # torch ghp-import==2.1.0 # via mkdocs +griddataformats==1.0.2 + # via mdanalysis griffe==0.45.2 # via mkdocstrings-python h11==0.14.0 @@ -163,6 +168,7 @@ jmespath==1.0.1 joblib==1.4.2 # via # matcalc + # mdanalysis # pymatgen # pymatgen-analysis-diffusion # scikit-learn @@ -176,8 +182,11 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==3.0.0 # via pybtex +lightning==2.2.5 + # via matgl lightning-utilities==0.11.2 # via + # lightning # pytorch-lightning # torchmetrics livereload==2.6.3 @@ -204,7 +213,7 @@ markupsafe==2.1.5 # werkzeug matcalc==0.0.4 # via emmet-core -matgl==1.1.1 +matgl==1.1.2 # via emmet-core matminer==0.9.2 # via @@ -213,10 +222,18 @@ matminer==0.9.2 matplotlib==3.9.0 # via # ase + # mdanalysis # phonopy # pymatgen + # solvation-analysis mccabe==0.7.0 # via flake8 +mda-xdrlib==0.2.0 + # via mdanalysis +mdanalysis==2.7.0 + # via + # emmet-builders (setup.py) + # solvation-analysis mdurl==0.1.2 # via markdown-it-py mergedeep==1.3.4 @@ -254,6 +271,8 @@ mkdocstrings[python]==0.25.1 # mkdocstrings-python mkdocstrings-python==1.10.3 # via mkdocstrings +mmtf-python==1.1.3 + # via mdanalysis mongogrant==0.3.3 # via maggma mongomock==4.1.2 @@ -272,9 +291,12 @@ mp-api==0.41.2 # via robocrys mpmath==1.3.0 # via sympy +mrcfile==1.5.0 + # via griddataformats msgpack==1.0.8 # via # maggma + # mmtf-python # mp-api multidict==6.0.5 # via @@ -302,20 +324,28 @@ numpy==1.26.4 # chgnet # contourpy # dgl + # griddataformats # h5py + # lightning # maggma # matminer # matplotlib + # mdanalysis + # mrcfile # pandas + # patsy # phonopy # pymatgen # pytorch-lightning + # rdkit # robocrys # scikit-learn # scipy # seekpath # shapely + # solvation-analysis # spglib + # statsmodels # torchmetrics nvidia-cublas-cu12==12.1.3.1 # via @@ -356,13 +386,16 @@ orjson==3.10.3 # maggma packaging==24.0 # via + # lightning # lightning-utilities # matplotlib + # mdanalysis # mkdocs # mongomock # plotly # pytest # pytorch-lightning + # statsmodels # torchmetrics palettable==3.3.3 # via pymatgen @@ -370,21 +403,29 @@ pandas==2.2.2 # via # matminer # pymatgen + # solvation-analysis + # statsmodels paramiko==3.4.0 # via sshtunnel pathspec==0.12.1 # via mkdocs -phonopy==2.23.1 +patsy==0.5.6 + # via statsmodels +phonopy==2.24.1 # via matcalc pillow==10.3.0 - # via matplotlib + # via + # matplotlib + # rdkit platformdirs==4.2.2 # via # mkdocs-get-deps # mkdocstrings # virtualenv plotly==5.22.0 - # via pymatgen + # via + # pymatgen + # solvation-analysis pluggy==1.5.0 # via pytest pre-commit==3.7.1 @@ -459,6 +500,7 @@ pytest==8.2.2 # via # emmet-builders (setup.py) # pytest-cov + # solvation-analysis pytest-cov==5.0.0 # via emmet-builders (setup.py) python-dateutil==2.9.0.post0 @@ -475,11 +517,12 @@ python-dotenv==1.0.1 python-multipart==0.0.9 # via fastapi pytorch-lightning==2.2.5 - # via matgl + # via lightning pytz==2024.1 # via pandas pyyaml==6.0.1 # via + # lightning # mkdocs # mkdocs-get-deps # mkdocs-markdownextradata-plugin @@ -494,6 +537,8 @@ pyyaml-env-tag==0.1 # via mkdocs pyzmq==26.0.3 # via maggma +rdkit==2023.9.6 + # via solvation-analysis referencing==0.35.1 # via # jsonschema @@ -525,13 +570,17 @@ s3transfer==0.10.1 # via boto3 scikit-learn==1.5.0 # via matminer -scipy==1.13.1 +scipy==1.12.0 # via # ase # dgl + # griddataformats + # mdanalysis # pymatgen # robocrys # scikit-learn + # solvation-analysis + # statsmodels seekpath==2.1.0 # via emmet-core sentinels==1.0.0 @@ -543,6 +592,7 @@ shellingham==1.5.4 six==1.16.0 # via # livereload + # patsy # pybtex # python-dateutil smart-open==7.0.4 @@ -553,6 +603,8 @@ sniffio==1.3.1 # httpx snowballstemmer==2.2.0 # via pydocstyle +solvation-analysis==0.4.0 + # via emmet-builders (setup.py) spglib==2.4.0 # via # phonopy @@ -563,6 +615,8 @@ sshtunnel==0.4.0 # via maggma starlette==0.37.2 # via fastapi +statsmodels==0.14.2 + # via solvation-analysis sympy==1.12.1 # via # matminer @@ -573,10 +627,13 @@ tabulate==0.9.0 tenacity==8.3.0 # via plotly threadpoolctl==3.5.0 - # via scikit-learn + # via + # mdanalysis + # scikit-learn torch==2.2.1 # via # chgnet + # lightning # matgl # pytorch-lightning # torchdata @@ -584,14 +641,18 @@ torch==2.2.1 torchdata==0.7.1 # via dgl torchmetrics==1.4.0.post0 - # via pytorch-lightning + # via + # lightning + # pytorch-lightning tornado==6.4.1 # via livereload tqdm==4.66.4 # via # dgl + # lightning # maggma # matminer + # mdanalysis # pymatgen # pytorch-lightning triton==2.2.0 @@ -604,11 +665,12 @@ types-requests==2.32.0.20240602 # via emmet-builders (setup.py) types-setuptools==70.0.0.20240524 # via emmet-builders (setup.py) -typing-extensions==4.12.1 +typing-extensions==4.12.2 # via # emmet-core # fastapi # inflect + # lightning # lightning-utilities # mp-api # mypy diff --git a/emmet-builders/requirements/ubuntu-latest_py3.9.txt b/emmet-builders/requirements/ubuntu-latest_py3.9.txt index c87917d6b7..e5ffe65828 100644 --- a/emmet-builders/requirements/ubuntu-latest_py3.9.txt +++ b/emmet-builders/requirements/ubuntu-latest_py3.9.txt @@ -64,15 +64,21 @@ emmet-core[all]==0.83.8 # emmet-builders (setup.py) # mp-api exceptiongroup==1.2.1 - # via anyio + # via + # anyio + # pytest fastapi==0.111.0 # via maggma fastapi-cli==0.0.4 # via fastapi +fasteners==0.19 + # via mdanalysis flask==3.0.3 # via mongogrant fonttools==4.53.0 # via matplotlib +griddataformats==1.0.2 + # via mdanalysis h11==0.14.0 # via # httpcore @@ -101,6 +107,8 @@ importlib-resources==6.4.0 # spglib inflect==7.2.1 # via robocrys +iniconfig==2.0.0 + # via pytest itsdangerous==2.2.0 # via flask jinja2==3.1.4 @@ -114,6 +122,7 @@ jmespath==1.0.1 joblib==1.4.2 # via # matcalc + # mdanalysis # pymatgen # pymatgen-analysis-diffusion # scikit-learn @@ -144,10 +153,20 @@ matminer==0.9.2 matplotlib==3.9.0 # via # ase + # mdanalysis # phonopy # pymatgen + # solvation-analysis +mda-xdrlib==0.2.0 + # via mdanalysis +mdanalysis==2.7.0 + # via + # emmet-builders (setup.py) + # solvation-analysis mdurl==0.1.2 # via markdown-it-py +mmtf-python==1.1.3 + # via mdanalysis mongogrant==0.3.3 # via maggma mongomock==4.1.2 @@ -166,9 +185,12 @@ mp-api==0.41.2 # via robocrys mpmath==1.3.0 # via sympy +mrcfile==1.5.0 + # via griddataformats msgpack==1.0.8 # via # maggma + # mmtf-python # mp-api networkx==3.2.1 # via @@ -178,19 +200,26 @@ numpy==1.26.4 # via # ase # contourpy + # griddataformats # h5py # maggma # matminer # matplotlib + # mdanalysis + # mrcfile # pandas + # patsy # phonopy # pymatgen + # rdkit # robocrys # scikit-learn # scipy # seekpath # shapely + # solvation-analysis # spglib + # statsmodels orjson==3.10.3 # via # fastapi @@ -198,22 +227,35 @@ orjson==3.10.3 packaging==24.0 # via # matplotlib + # mdanalysis # mongomock # plotly + # pytest + # statsmodels palettable==3.3.3 # via pymatgen pandas==2.2.2 # via # matminer # pymatgen + # solvation-analysis + # statsmodels paramiko==3.4.0 # via sshtunnel -phonopy==2.23.1 +patsy==0.5.6 + # via statsmodels +phonopy==2.24.1 # via matcalc pillow==10.3.0 - # via matplotlib + # via + # matplotlib + # rdkit plotly==5.22.0 - # via pymatgen + # via + # pymatgen + # solvation-analysis +pluggy==1.5.0 + # via pytest pubchempy==1.0.4 # via robocrys pybtex==0.24.0 @@ -261,6 +303,8 @@ pynacl==1.5.0 # via paramiko pyparsing==3.1.2 # via matplotlib +pytest==8.2.2 + # via solvation-analysis python-dateutil==2.9.0.post0 # via # botocore @@ -282,6 +326,8 @@ pyyaml==6.0.1 # uvicorn pyzmq==26.0.3 # via maggma +rdkit==2023.9.6 + # via solvation-analysis referencing==0.35.1 # via # jsonschema @@ -311,12 +357,16 @@ s3transfer==0.10.1 # via boto3 scikit-learn==1.5.0 # via matminer -scipy==1.13.1 +scipy==1.12.0 # via # ase + # griddataformats + # mdanalysis # pymatgen # robocrys # scikit-learn + # solvation-analysis + # statsmodels seekpath==2.1.0 # via emmet-core sentinels==1.0.0 @@ -327,6 +377,7 @@ shellingham==1.5.4 # via typer six==1.16.0 # via + # patsy # pybtex # python-dateutil smart-open==7.0.4 @@ -335,6 +386,8 @@ sniffio==1.3.1 # via # anyio # httpx +solvation-analysis==0.4.0 + # via emmet-builders (setup.py) spglib==2.4.0 # via # phonopy @@ -345,6 +398,8 @@ sshtunnel==0.4.0 # via maggma starlette==0.37.2 # via fastapi +statsmodels==0.14.2 + # via solvation-analysis sympy==1.12.1 # via # matminer @@ -354,17 +409,22 @@ tabulate==0.9.0 tenacity==8.3.0 # via plotly threadpoolctl==3.5.0 - # via scikit-learn + # via + # mdanalysis + # scikit-learn +tomli==2.0.1 + # via pytest tqdm==4.66.4 # via # maggma # matminer + # mdanalysis # pymatgen typeguard==4.3.0 # via inflect typer==0.12.3 # via fastapi-cli -typing-extensions==4.12.1 +typing-extensions==4.12.2 # via # aioitertools # anyio diff --git a/emmet-builders/requirements/ubuntu-latest_py3.9_extras.txt b/emmet-builders/requirements/ubuntu-latest_py3.9_extras.txt index e904b74692..7449bd76be 100644 --- a/emmet-builders/requirements/ubuntu-latest_py3.9_extras.txt +++ b/emmet-builders/requirements/ubuntu-latest_py3.9_extras.txt @@ -101,6 +101,8 @@ fastapi==0.111.0 # via maggma fastapi-cli==0.0.4 # via fastapi +fasteners==0.19 + # via mdanalysis filelock==3.14.0 # via # torch @@ -118,10 +120,13 @@ frozenlist==1.4.1 # aiosignal fsspec[http]==2024.6.0 # via + # lightning # pytorch-lightning # torch ghp-import==2.1.0 # via mkdocs +griddataformats==1.0.2 + # via mdanalysis griffe==0.45.2 # via mkdocstrings-python h11==0.14.0 @@ -181,6 +186,7 @@ jmespath==1.0.1 joblib==1.4.2 # via # matcalc + # mdanalysis # pymatgen # pymatgen-analysis-diffusion # scikit-learn @@ -194,8 +200,11 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==3.0.0 # via pybtex +lightning==2.2.5 + # via matgl lightning-utilities==0.11.2 # via + # lightning # pytorch-lightning # torchmetrics livereload==2.6.3 @@ -222,7 +231,7 @@ markupsafe==2.1.5 # werkzeug matcalc==0.0.4 # via emmet-core -matgl==1.1.1 +matgl==1.1.2 # via emmet-core matminer==0.9.2 # via @@ -231,10 +240,18 @@ matminer==0.9.2 matplotlib==3.9.0 # via # ase + # mdanalysis # phonopy # pymatgen + # solvation-analysis mccabe==0.7.0 # via flake8 +mda-xdrlib==0.2.0 + # via mdanalysis +mdanalysis==2.7.0 + # via + # emmet-builders (setup.py) + # solvation-analysis mdurl==0.1.2 # via markdown-it-py mergedeep==1.3.4 @@ -272,6 +289,8 @@ mkdocstrings[python]==0.25.1 # mkdocstrings-python mkdocstrings-python==1.10.3 # via mkdocstrings +mmtf-python==1.1.3 + # via mdanalysis mongogrant==0.3.3 # via maggma mongomock==4.1.2 @@ -290,9 +309,12 @@ mp-api==0.41.2 # via robocrys mpmath==1.3.0 # via sympy +mrcfile==1.5.0 + # via griddataformats msgpack==1.0.8 # via # maggma + # mmtf-python # mp-api multidict==6.0.5 # via @@ -320,20 +342,28 @@ numpy==1.26.4 # chgnet # contourpy # dgl + # griddataformats # h5py + # lightning # maggma # matminer # matplotlib + # mdanalysis + # mrcfile # pandas + # patsy # phonopy # pymatgen # pytorch-lightning + # rdkit # robocrys # scikit-learn # scipy # seekpath # shapely + # solvation-analysis # spglib + # statsmodels # torchmetrics nvidia-cublas-cu12==12.1.3.1 # via @@ -374,13 +404,16 @@ orjson==3.10.3 # maggma packaging==24.0 # via + # lightning # lightning-utilities # matplotlib + # mdanalysis # mkdocs # mongomock # plotly # pytest # pytorch-lightning + # statsmodels # torchmetrics palettable==3.3.3 # via pymatgen @@ -388,21 +421,29 @@ pandas==2.2.2 # via # matminer # pymatgen + # solvation-analysis + # statsmodels paramiko==3.4.0 # via sshtunnel pathspec==0.12.1 # via mkdocs -phonopy==2.23.1 +patsy==0.5.6 + # via statsmodels +phonopy==2.24.1 # via matcalc pillow==10.3.0 - # via matplotlib + # via + # matplotlib + # rdkit platformdirs==4.2.2 # via # mkdocs-get-deps # mkdocstrings # virtualenv plotly==5.22.0 - # via pymatgen + # via + # pymatgen + # solvation-analysis pluggy==1.5.0 # via pytest pre-commit==3.7.1 @@ -477,6 +518,7 @@ pytest==8.2.2 # via # emmet-builders (setup.py) # pytest-cov + # solvation-analysis pytest-cov==5.0.0 # via emmet-builders (setup.py) python-dateutil==2.9.0.post0 @@ -493,11 +535,12 @@ python-dotenv==1.0.1 python-multipart==0.0.9 # via fastapi pytorch-lightning==2.2.5 - # via matgl + # via lightning pytz==2024.1 # via pandas pyyaml==6.0.1 # via + # lightning # mkdocs # mkdocs-get-deps # mkdocs-markdownextradata-plugin @@ -512,6 +555,8 @@ pyyaml-env-tag==0.1 # via mkdocs pyzmq==26.0.3 # via maggma +rdkit==2023.9.6 + # via solvation-analysis referencing==0.35.1 # via # jsonschema @@ -543,13 +588,17 @@ s3transfer==0.10.1 # via boto3 scikit-learn==1.5.0 # via matminer -scipy==1.13.1 +scipy==1.12.0 # via # ase # dgl + # griddataformats + # mdanalysis # pymatgen # robocrys # scikit-learn + # solvation-analysis + # statsmodels seekpath==2.1.0 # via emmet-core sentinels==1.0.0 @@ -561,6 +610,7 @@ shellingham==1.5.4 six==1.16.0 # via # livereload + # patsy # pybtex # python-dateutil smart-open==7.0.4 @@ -571,6 +621,8 @@ sniffio==1.3.1 # httpx snowballstemmer==2.2.0 # via pydocstyle +solvation-analysis==0.4.0 + # via emmet-builders (setup.py) spglib==2.4.0 # via # phonopy @@ -581,6 +633,8 @@ sshtunnel==0.4.0 # via maggma starlette==0.37.2 # via fastapi +statsmodels==0.14.2 + # via solvation-analysis sympy==1.12.1 # via # matminer @@ -591,7 +645,9 @@ tabulate==0.9.0 tenacity==8.3.0 # via plotly threadpoolctl==3.5.0 - # via scikit-learn + # via + # mdanalysis + # scikit-learn tomli==2.0.1 # via # coverage @@ -600,6 +656,7 @@ tomli==2.0.1 torch==2.2.1 # via # chgnet + # lightning # matgl # pytorch-lightning # torchdata @@ -607,14 +664,18 @@ torch==2.2.1 torchdata==0.7.1 # via dgl torchmetrics==1.4.0.post0 - # via pytorch-lightning + # via + # lightning + # pytorch-lightning tornado==6.4.1 # via livereload tqdm==4.66.4 # via # dgl + # lightning # maggma # matminer + # mdanalysis # pymatgen # pytorch-lightning triton==2.2.0 @@ -629,13 +690,14 @@ types-setuptools==70.0.0.20240524 # via emmet-builders (setup.py) types-urllib3==1.26.25.14 # via types-requests -typing-extensions==4.12.1 +typing-extensions==4.12.2 # via # aioitertools # anyio # emmet-core # fastapi # inflect + # lightning # lightning-utilities # mkdocstrings # mp-api diff --git a/emmet-core/requirements/ubuntu-latest_py3.10.txt b/emmet-core/requirements/ubuntu-latest_py3.10.txt index 81176b1442..496aadeab4 100644 --- a/emmet-core/requirements/ubuntu-latest_py3.10.txt +++ b/emmet-core/requirements/ubuntu-latest_py3.10.txt @@ -102,7 +102,7 @@ tenacity==8.3.0 # via plotly tqdm==4.66.4 # via pymatgen -typing-extensions==4.12.1 +typing-extensions==4.12.2 # via # emmet-core (setup.py) # pydantic diff --git a/emmet-core/requirements/ubuntu-latest_py3.10_extras.txt b/emmet-core/requirements/ubuntu-latest_py3.10_extras.txt index 0524d992e4..e0e652d231 100644 --- a/emmet-core/requirements/ubuntu-latest_py3.10_extras.txt +++ b/emmet-core/requirements/ubuntu-latest_py3.10_extras.txt @@ -120,6 +120,7 @@ frozenlist==1.4.1 # aiosignal fsspec[http]==2024.6.0 # via + # lightning # pytorch-lightning # torch ghp-import==2.1.0 @@ -187,8 +188,11 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==3.0.0 # via pybtex +lightning==2.2.5 + # via matgl lightning-utilities==0.11.2 # via + # lightning # pytorch-lightning # torchmetrics livereload==2.6.3 @@ -213,7 +217,7 @@ markupsafe==2.1.5 # werkzeug matcalc==0.0.4 # via emmet-core (setup.py) -matgl==1.1.1 +matgl==1.1.2 # via emmet-core (setup.py) matminer==0.9.2 # via robocrys @@ -326,6 +330,7 @@ numpy==1.26.4 # dgl # griddataformats # h5py + # lightning # maggma # matminer # matplotlib @@ -385,6 +390,7 @@ orjson==3.10.3 # maggma packaging==24.0 # via + # lightning # lightning-utilities # matplotlib # mdanalysis @@ -409,7 +415,7 @@ pathspec==0.12.1 # via mkdocs patsy==0.5.6 # via statsmodels -phonopy==2.23.1 +phonopy==2.24.1 # via matcalc pillow==10.3.0 # via @@ -521,11 +527,12 @@ python-dotenv==1.0.1 python-multipart==0.0.9 # via fastapi pytorch-lightning==2.2.5 - # via matgl + # via lightning pytz==2024.1 # via pandas pyyaml==6.0.1 # via + # lightning # mkdocs # mkdocs-get-deps # mkdocs-markdownextradata-plugin @@ -642,6 +649,7 @@ tomli==2.0.1 torch==2.2.1 # via # chgnet + # lightning # matgl # pytorch-lightning # torchdata @@ -649,12 +657,15 @@ torch==2.2.1 torchdata==0.7.1 # via dgl torchmetrics==1.4.0.post0 - # via pytorch-lightning + # via + # lightning + # pytorch-lightning tornado==6.4.1 # via livereload tqdm==4.66.4 # via # dgl + # lightning # maggma # matminer # mdanalysis @@ -670,13 +681,14 @@ types-requests==2.32.0.20240602 # via emmet-core (setup.py) types-setuptools==70.0.0.20240524 # via emmet-core (setup.py) -typing-extensions==4.12.1 +typing-extensions==4.12.2 # via # anyio # emmet-core # emmet-core (setup.py) # fastapi # inflect + # lightning # lightning-utilities # mp-api # mypy diff --git a/emmet-core/requirements/ubuntu-latest_py3.11.txt b/emmet-core/requirements/ubuntu-latest_py3.11.txt index 6f36607170..66cc7feebd 100644 --- a/emmet-core/requirements/ubuntu-latest_py3.11.txt +++ b/emmet-core/requirements/ubuntu-latest_py3.11.txt @@ -102,7 +102,7 @@ tenacity==8.3.0 # via plotly tqdm==4.66.4 # via pymatgen -typing-extensions==4.12.1 +typing-extensions==4.12.2 # via # emmet-core (setup.py) # pydantic diff --git a/emmet-core/requirements/ubuntu-latest_py3.11_extras.txt b/emmet-core/requirements/ubuntu-latest_py3.11_extras.txt index 877d46f719..11ee12bde4 100644 --- a/emmet-core/requirements/ubuntu-latest_py3.11_extras.txt +++ b/emmet-core/requirements/ubuntu-latest_py3.11_extras.txt @@ -114,6 +114,7 @@ frozenlist==1.4.1 # aiosignal fsspec[http]==2024.6.0 # via + # lightning # pytorch-lightning # torch ghp-import==2.1.0 @@ -181,8 +182,11 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==3.0.0 # via pybtex +lightning==2.2.5 + # via matgl lightning-utilities==0.11.2 # via + # lightning # pytorch-lightning # torchmetrics livereload==2.6.3 @@ -207,7 +211,7 @@ markupsafe==2.1.5 # werkzeug matcalc==0.0.4 # via emmet-core (setup.py) -matgl==1.1.1 +matgl==1.1.2 # via emmet-core (setup.py) matminer==0.9.2 # via robocrys @@ -320,6 +324,7 @@ numpy==1.26.4 # dgl # griddataformats # h5py + # lightning # maggma # matminer # matplotlib @@ -379,6 +384,7 @@ orjson==3.10.3 # maggma packaging==24.0 # via + # lightning # lightning-utilities # matplotlib # mdanalysis @@ -403,7 +409,7 @@ pathspec==0.12.1 # via mkdocs patsy==0.5.6 # via statsmodels -phonopy==2.23.1 +phonopy==2.24.1 # via matcalc pillow==10.3.0 # via @@ -515,11 +521,12 @@ python-dotenv==1.0.1 python-multipart==0.0.9 # via fastapi pytorch-lightning==2.2.5 - # via matgl + # via lightning pytz==2024.1 # via pandas pyyaml==6.0.1 # via + # lightning # mkdocs # mkdocs-get-deps # mkdocs-markdownextradata-plugin @@ -631,6 +638,7 @@ threadpoolctl==3.5.0 torch==2.2.1 # via # chgnet + # lightning # matgl # pytorch-lightning # torchdata @@ -638,12 +646,15 @@ torch==2.2.1 torchdata==0.7.1 # via dgl torchmetrics==1.4.0.post0 - # via pytorch-lightning + # via + # lightning + # pytorch-lightning tornado==6.4.1 # via livereload tqdm==4.66.4 # via # dgl + # lightning # maggma # matminer # mdanalysis @@ -659,12 +670,13 @@ types-requests==2.32.0.20240602 # via emmet-core (setup.py) types-setuptools==70.0.0.20240524 # via emmet-core (setup.py) -typing-extensions==4.12.1 +typing-extensions==4.12.2 # via # emmet-core # emmet-core (setup.py) # fastapi # inflect + # lightning # lightning-utilities # mp-api # mypy diff --git a/emmet-core/requirements/ubuntu-latest_py3.9.txt b/emmet-core/requirements/ubuntu-latest_py3.9.txt index 5cd81186fe..dd1be7cca3 100644 --- a/emmet-core/requirements/ubuntu-latest_py3.9.txt +++ b/emmet-core/requirements/ubuntu-latest_py3.9.txt @@ -106,7 +106,7 @@ tenacity==8.3.0 # via plotly tqdm==4.66.4 # via pymatgen -typing-extensions==4.12.1 +typing-extensions==4.12.2 # via # emmet-core (setup.py) # pydantic diff --git a/emmet-core/requirements/ubuntu-latest_py3.9_extras.txt b/emmet-core/requirements/ubuntu-latest_py3.9_extras.txt index 9ddb395162..2cfeaa3c5b 100644 --- a/emmet-core/requirements/ubuntu-latest_py3.9_extras.txt +++ b/emmet-core/requirements/ubuntu-latest_py3.9_extras.txt @@ -76,6 +76,7 @@ frozenlist==1.4.1 # aiosignal fsspec[http]==2024.6.0 # via + # lightning # pytorch-lightning # torch ghp-import==2.1.0 @@ -129,8 +130,11 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==3.0.0 # via pybtex +lightning==2.2.5 + # via matgl lightning-utilities==0.11.2 # via + # lightning # pytorch-lightning # torchmetrics livereload==2.6.3 @@ -150,7 +154,7 @@ markupsafe==2.1.5 # mkdocstrings matcalc==0.0.4 # via emmet-core (setup.py) -matgl==1.1.1 +matgl==1.1.2 # via emmet-core (setup.py) matminer==0.9.2 # via robocrys @@ -255,6 +259,7 @@ numpy==1.26.4 # dgl # griddataformats # h5py + # lightning # matminer # matplotlib # mdanalysis @@ -309,6 +314,7 @@ nvidia-nvtx-cu12==12.1.105 # via torch packaging==24.0 # via + # lightning # lightning-utilities # matplotlib # mdanalysis @@ -330,7 +336,7 @@ pathspec==0.12.1 # via mkdocs patsy==0.5.6 # via statsmodels -phonopy==2.23.1 +phonopy==2.24.1 # via matcalc pillow==10.3.0 # via @@ -422,11 +428,12 @@ python-dateutil==2.9.0.post0 python-dotenv==1.0.1 # via pydantic-settings pytorch-lightning==2.2.5 - # via matgl + # via lightning pytz==2024.1 # via pandas pyyaml==6.0.1 # via + # lightning # mkdocs # mkdocs-get-deps # mkdocs-markdownextradata-plugin @@ -512,6 +519,7 @@ tomli==2.0.1 torch==2.2.1 # via # chgnet + # lightning # matgl # pytorch-lightning # torchdata @@ -519,12 +527,15 @@ torch==2.2.1 torchdata==0.7.1 # via dgl torchmetrics==1.4.0.post0 - # via pytorch-lightning + # via + # lightning + # pytorch-lightning tornado==6.4.1 # via livereload tqdm==4.66.4 # via # dgl + # lightning # matminer # mdanalysis # pymatgen @@ -537,11 +548,12 @@ types-requests==2.32.0.20240602 # via emmet-core (setup.py) types-setuptools==70.0.0.20240524 # via emmet-core (setup.py) -typing-extensions==4.12.1 +typing-extensions==4.12.2 # via # emmet-core # emmet-core (setup.py) # inflect + # lightning # lightning-utilities # mkdocstrings # mp-api