diff --git a/requirements/requirements-macos-latest_py3.10.txt b/requirements/requirements-macos-latest_py3.10.txt index 363a67ee..a44c86c4 100644 --- a/requirements/requirements-macos-latest_py3.10.txt +++ b/requirements/requirements-macos-latest_py3.10.txt @@ -4,109 +4,237 @@ # # pip-compile --output-file=requirements/requirements-macos-latest_py3.10.txt pyproject.toml # +aioitertools==0.11.0 + # via maggma +annotated-types==0.5.0 + # via pydantic +anyio==3.7.1 + # via + # fastapi + # starlette +attrs==23.1.0 + # via + # jsonschema + # referencing +bcrypt==4.0.1 + # via paramiko +blinker==1.6.2 + # via flask +boto3==1.28.59 + # via maggma +botocore==1.31.59 + # via + # boto3 + # s3transfer certifi==2023.7.22 # via requests -charset-normalizer==3.2.0 +cffi==1.16.0 + # via + # cryptography + # pynacl +charset-normalizer==3.3.0 # via requests -contourpy==1.1.0 +click==8.1.7 + # via + # flask + # mongogrant + # uvicorn +contourpy==1.1.1 # via matplotlib -cycler==0.11.0 +cryptography==41.0.4 + # via paramiko +cycler==0.12.0 # via matplotlib -emmet-core==0.67.5 +dnspython==2.4.2 + # via + # maggma + # pymongo +emmet-core==0.69.5 # via # mp-api # mp-api (pyproject.toml) -fonttools==4.42.1 +exceptiongroup==1.1.3 + # via anyio +fastapi==0.103.2 + # via maggma +flask==3.0.0 + # via mongogrant +fonttools==4.43.0 # via matplotlib future==0.18.3 # via uncertainties +h11==0.14.0 + # via uvicorn idna==3.4 - # via requests + # via + # anyio + # requests +itsdangerous==2.1.2 + # via flask +jinja2==3.1.2 + # via flask +jmespath==1.0.1 + # via + # boto3 + # botocore joblib==1.3.2 # via pymatgen +jsonschema==4.19.1 + # via maggma +jsonschema-specifications==2023.7.1 + # via jsonschema kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex -matplotlib==3.7.2 +maggma==0.57.0 + # via + # mp-api + # mp-api (pyproject.toml) +markupsafe==2.1.3 + # via + # jinja2 + # werkzeug +matplotlib==3.8.0 # via pymatgen -monty==2023.9.5 +mongogrant==0.3.3 + # via maggma +mongomock==4.1.2 + # via maggma +monty==2023.9.25 # via # emmet-core + # maggma # mp-api # mp-api (pyproject.toml) # pymatgen -mp-api==0.35.1 +mp-api==0.37.1 # via pymatgen mpmath==1.3.0 # via sympy -msgpack==1.0.5 +msgpack==1.0.7 # via + # maggma # mp-api # mp-api (pyproject.toml) networkx==3.1 # via pymatgen -numpy==1.25.2 +numpy==1.26.0 # via # contourpy + # maggma # matplotlib # pandas # pymatgen # scipy # spglib -packaging==23.1 +orjson==3.9.7 + # via maggma +packaging==23.2 # via # matplotlib + # mongomock # plotly palettable==3.3.3 # via pymatgen -pandas==2.1.0 +pandas==2.1.1 # via pymatgen -pillow==10.0.0 +paramiko==3.3.1 + # via sshtunnel +pillow==10.0.1 # via matplotlib -plotly==5.16.1 +plotly==5.17.0 # via pymatgen pybtex==0.24.0 # via # emmet-core # pymatgen -pydantic==1.10.12 - # via emmet-core +pycparser==2.21 + # via cffi +pydantic==2.4.2 + # via + # emmet-core + # fastapi + # maggma + # pydantic-settings +pydantic-core==2.10.1 + # via + # emmet-core + # pydantic +pydantic-settings==2.0.3 + # via + # emmet-core + # maggma +pydash==7.0.6 + # via maggma pymatgen==2023.9.10 # via # emmet-core # mp-api # mp-api (pyproject.toml) -pyparsing==3.0.9 +pymongo==4.5.0 + # via + # maggma + # mongogrant +pynacl==1.5.0 + # via paramiko +pyparsing==3.1.1 # via matplotlib python-dateutil==2.8.2 # via + # botocore + # maggma # matplotlib # pandas +python-dotenv==1.0.0 + # via pydantic-settings pytz==2023.3.post1 # via pandas pyyaml==6.0.1 # via pybtex +pyzmq==24.0.1 + # via maggma +referencing==0.30.2 + # via + # jsonschema + # jsonschema-specifications requests==2.31.0 # via + # mongogrant # mp-api # mp-api (pyproject.toml) # pymatgen -ruamel-yaml==0.17.32 - # via pymatgen -ruamel-yaml-clib==0.2.7 +rpds-py==0.10.3 + # via + # jsonschema + # referencing +ruamel-yaml==0.17.34 + # via + # maggma + # pymatgen +ruamel-yaml-clib==0.2.8 # via ruamel-yaml -scipy==1.11.2 +s3transfer==0.7.0 + # via boto3 +scipy==1.11.3 # via pymatgen +sentinels==1.0.0 + # via mongomock six==1.16.0 # via # latexcodec # pybtex # python-dateutil +sniffio==1.3.0 + # via anyio spglib==2.1.0 # via # emmet-core # pymatgen +sshtunnel==0.4.0 + # via maggma +starlette==0.27.0 + # via fastapi sympy==1.12 # via pymatgen tabulate==0.9.0 @@ -114,19 +242,31 @@ tabulate==0.9.0 tenacity==8.2.3 # via plotly tqdm==4.66.1 - # via pymatgen -typing-extensions==4.7.1 + # via + # maggma + # pymatgen +typing-extensions==4.8.0 # via # emmet-core + # fastapi # mp-api # mp-api (pyproject.toml) # pydantic + # pydantic-core + # pydash + # uvicorn tzdata==2023.3 # via pandas uncertainties==3.1.7 # via pymatgen -urllib3==2.0.4 - # via requests +urllib3==1.26.17 + # via + # botocore + # requests +uvicorn==0.23.2 + # via maggma +werkzeug==3.0.0 + # via flask # The following packages are considered to be unsafe in a requirements file: # setuptools diff --git a/requirements/requirements-macos-latest_py3.10_extras.txt b/requirements/requirements-macos-latest_py3.10_extras.txt index b88d7973..df15b5b5 100644 --- a/requirements/requirements-macos-latest_py3.10_extras.txt +++ b/requirements/requirements-macos-latest_py3.10_extras.txt @@ -4,23 +4,49 @@ # # pip-compile --all-extras --output-file=requirements/requirements-macos-latest_py3.10_extras.txt pyproject.toml # +aiohttp==3.8.5 + # via fsspec +aioitertools==0.11.0 + # via maggma +aiosignal==1.3.1 + # via aiohttp +annotated-types==0.5.0 + # via pydantic +anyio==3.7.1 + # via + # fastapi + # starlette appnope==0.1.3 # via ipython -arrow==1.2.3 +arrow==1.3.0 # via isoduration +ase==3.22.1 + # via + # chgnet + # matcalc + # matgl asttokens==2.4.0 # via stack-data +async-timeout==4.0.3 + # via aiohttp attrs==23.1.0 # via + # aiohttp # jsonschema # referencing backcall==0.2.0 # via ipython +bcrypt==4.0.1 + # via paramiko +blinker==1.6.2 + # via flask boltons==23.0.0 # via mpcontribs-client -boto3==1.28.44 - # via mp-api (pyproject.toml) -botocore==1.31.44 +boto3==1.28.59 + # via + # maggma + # mp-api (pyproject.toml) +botocore==1.31.59 # via # boto3 # s3transfer @@ -32,74 +58,120 @@ certifi==2023.7.22 # via # requests # sentry-sdk +cffi==1.16.0 + # via + # cryptography + # pynacl cfgv==3.4.0 # via pre-commit -charset-normalizer==3.2.0 - # via requests -contourpy==1.1.0 +charset-normalizer==3.3.0 + # via + # aiohttp + # requests +chgnet==0.2.1 + # via emmet-core +click==8.1.7 + # via + # flask + # mongogrant + # uvicorn +contourpy==1.1.1 # via matplotlib -coverage[toml]==7.3.1 +coverage[toml]==7.3.2 # via pytest-cov +cryptography==41.0.4 + # via paramiko custodian==2023.7.22 # via mp-api (pyproject.toml) -cycler==0.11.0 +cycler==0.12.0 # via matplotlib +cython==3.0.2 + # via chgnet decorator==5.1.1 # via ipython +dgl==1.1.2.post1 + # via matgl distlib==0.3.7 # via virtualenv dnspython==2.4.2 # via + # maggma # pyisemail # pymongo -emmet-core[all]==0.67.5 +emmet-core[all]==0.69.5 # via # mp-api # mp-api (pyproject.toml) exceptiongroup==1.1.3 # via + # anyio # ipython # pytest -executing==1.2.0 +executing==2.0.0 # via stack-data -filelock==3.12.3 - # via virtualenv +fastapi==0.103.2 + # via maggma +filelock==3.12.4 + # via + # torch + # virtualenv filetype==1.2.0 # via mpcontribs-client flake8==6.1.0 # via mp-api (pyproject.toml) +flask==3.0.0 + # via mongogrant flatten-dict==0.4.2 # via mpcontribs-client -fonttools==4.42.1 +fonttools==4.43.0 # via matplotlib fqdn==1.5.1 # via jsonschema +frozenlist==1.4.0 + # via + # aiohttp + # aiosignal +fsspec[http]==2023.9.2 + # via pytorch-lightning future==0.18.3 # via # matminer # uncertainties -identify==2.5.27 +h11==0.14.0 + # via uvicorn +h5py==3.9.0 + # via phonopy +identify==2.5.30 # via pre-commit idna==3.4 # via + # anyio # jsonschema # requests + # yarl inflect==7.0.0 # via robocrys iniconfig==2.0.0 # via pytest -ipython==8.15.0 +ipython==8.16.1 # via mpcontribs-client isoduration==20.11.0 # via jsonschema -jedi==0.19.0 +itsdangerous==2.1.2 + # via flask +jedi==0.19.1 # via ipython +jinja2==3.1.2 + # via + # flask + # torch jmespath==1.0.1 # via # boto3 # botocore joblib==1.3.2 # via + # matcalc # pymatgen # pymatgen-analysis-diffusion # scikit-learn @@ -109,9 +181,10 @@ jsonpointer==2.4 # via jsonschema jsonref==1.1.0 # via bravado-core -jsonschema[format]==4.19.0 +jsonschema[format]==4.19.1 # via # bravado-core + # maggma # swagger-spec-validator jsonschema-specifications==2023.7.1 # via jsonschema @@ -119,37 +192,66 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex +lightning-utilities==0.9.0 + # via + # pytorch-lightning + # torchmetrics +maggma==0.57.0 + # via + # mp-api + # mp-api (pyproject.toml) +markupsafe==2.1.3 + # via + # jinja2 + # werkzeug +matcalc[models]==0.0.3 + # via emmet-core +matgl==0.8.5 + # via emmet-core matminer==0.9.0 # via robocrys -matplotlib==3.7.2 - # via pymatgen +matplotlib==3.8.0 + # via + # ase + # phonopy + # pymatgen matplotlib-inline==0.1.6 # via ipython mccabe==0.7.0 # via flake8 +mongogrant==0.3.3 + # via maggma +mongomock==4.1.2 + # via maggma monotonic==1.6 # via bravado -monty==2023.9.5 +monty==2023.9.25 # via # custodian # emmet-core + # maggma # matminer # mp-api # mp-api (pyproject.toml) # pymatgen # robocrys -mp-api==0.35.1 +mp-api==0.37.1 # via pymatgen -mpcontribs-client==5.4.3 +mpcontribs-client==5.5.1 # via mp-api (pyproject.toml) mpmath==1.3.0 # via sympy -msgpack==1.0.5 +msgpack==1.0.7 # via # bravado # bravado-core + # maggma # mp-api # mp-api (pyproject.toml) +multidict==6.0.4 + # via + # aiohttp + # yarl mypy==1.5.1 # via mp-api (pyproject.toml) mypy-extensions==1.0.0 @@ -158,28 +260,45 @@ mypy-extensions==1.0.0 # mypy networkx==3.1 # via + # dgl # pymatgen # robocrys + # torch nodeenv==1.8.0 # via pre-commit -numpy==1.25.2 +numpy==1.26.0 # via + # ase + # chgnet # contourpy + # dgl + # h5py + # maggma # matminer # matplotlib # pandas + # phonopy # pymatgen + # pytorch-lightning # robocrys # scikit-learn # scipy # seekpath # shapely # spglib -packaging==23.1 - # via + # torchmetrics +nvidia-ml-py3==7.352.0 + # via chgnet +orjson==3.9.7 + # via maggma +packaging==23.2 + # via + # lightning-utilities # matplotlib + # mongomock # plotly # pytest + # pytorch-lightning palettable==3.3.3 # via pymatgen pandas==1.5.3 @@ -187,19 +306,23 @@ pandas==1.5.3 # matminer # mpcontribs-client # pymatgen +paramiko==3.3.1 + # via sshtunnel parso==0.8.3 # via jedi pexpect==4.8.0 # via ipython +phonopy==2.20.0 + # via matcalc pickleshare==0.7.5 # via ipython -pillow==10.0.0 +pillow==10.0.1 # via matplotlib pint==0.19.2 # via mpcontribs-client -platformdirs==3.10.0 +platformdirs==3.11.0 # via virtualenv -plotly==5.16.1 +plotly==5.17.0 # via # mpcontribs-client # pymatgen @@ -210,7 +333,9 @@ pre-commit==3.4.0 prompt-toolkit==3.0.39 # via ipython psutil==5.9.5 - # via custodian + # via + # custodian + # dgl ptyprocess==0.7.0 # via pexpect pubchempy==1.0.4 @@ -226,10 +351,25 @@ pycodestyle==2.11.0 # via # flake8 # mp-api (pyproject.toml) -pydantic==1.10.12 +pycparser==2.21 + # via cffi +pydantic==2.4.2 # via # emmet-core + # fastapi # inflect + # maggma + # pydantic-settings +pydantic-core==2.10.1 + # via + # emmet-core + # pydantic +pydantic-settings==2.0.3 + # via + # emmet-core + # maggma +pydash==7.0.6 + # via maggma pyflakes==3.1.0 # via flake8 pygments==2.16.1 @@ -238,7 +378,10 @@ pyisemail==2.0.1 # via mpcontribs-client pymatgen==2023.9.10 # via + # chgnet # emmet-core + # matcalc + # matgl # matminer # mp-api # mp-api (pyproject.toml) @@ -252,9 +395,13 @@ pymatgen-analysis-diffusion==2023.8.15 # via emmet-core pymongo==4.5.0 # via + # maggma # matminer + # mongogrant # mpcontribs-client -pyparsing==3.0.9 +pynacl==1.5.0 + # via paramiko +pyparsing==3.1.1 # via matplotlib pytest==7.4.2 # via @@ -274,8 +421,13 @@ python-dateutil==2.8.2 # botocore # bravado # bravado-core + # maggma # matplotlib # pandas +python-dotenv==1.0.0 + # via pydantic-settings +pytorch-lightning==2.0.9.post0 + # via matgl pytz==2023.3.post1 # via # bravado-core @@ -284,9 +436,13 @@ pyyaml==6.0.1 # via # bravado # bravado-core + # phonopy # pre-commit # pybtex + # pytorch-lightning # swagger-spec-validator +pyzmq==24.0.1 + # via maggma referencing==0.30.2 # via # jsonschema @@ -295,7 +451,10 @@ requests==2.31.0 # via # bravado # bravado-core + # dgl + # fsspec # matminer + # mongogrant # mp-api # mp-api (pyproject.toml) # pymatgen @@ -308,23 +467,26 @@ rfc3987==1.3.8 # via jsonschema robocrys==0.2.8 # via emmet-core -rpds-py==0.10.2 +rpds-py==0.10.3 # via # jsonschema # referencing -ruamel-yaml==0.17.32 +ruamel-yaml==0.17.34 # via # custodian + # maggma # pymatgen # robocrys -ruamel-yaml-clib==0.2.7 +ruamel-yaml-clib==0.2.8 # via ruamel-yaml -s3transfer==0.6.2 +s3transfer==0.7.0 # via boto3 -scikit-learn==1.3.0 +scikit-learn==1.3.1 # via matminer -scipy==1.11.2 +scipy==1.11.3 # via + # ase + # dgl # pymatgen # robocrys # scikit-learn @@ -332,7 +494,9 @@ seekpath==2.1.0 # via emmet-core semantic-version==2.10.0 # via mpcontribs-client -sentry-sdk==1.30.0 +sentinels==1.0.0 + # via mongomock +sentry-sdk==1.31.0 # via custodian shapely==2.0.1 # via pymatgen-analysis-alloys @@ -350,14 +514,21 @@ six==1.16.0 # pybtex # python-dateutil # rfc3339-validator +sniffio==1.3.0 + # via anyio spglib==2.1.0 # via # emmet-core + # phonopy # pymatgen # robocrys # seekpath -stack-data==0.6.2 +sshtunnel==0.4.0 + # via maggma +stack-data==0.6.3 # via ipython +starlette==0.27.0 + # via fastapi swagger-spec-validator==3.0.3 # via # bravado-core @@ -366,6 +537,7 @@ sympy==1.12 # via # matminer # pymatgen + # torch tabulate==0.9.0 # via pymatgen tenacity==8.2.3 @@ -377,49 +549,74 @@ tomli==2.0.1 # coverage # mypy # pytest +torch==2.0.1 + # via + # chgnet + # matgl + # pytorch-lightning + # torchmetrics +torchmetrics==1.2.0 + # via pytorch-lightning tqdm==4.66.1 # via + # dgl + # maggma # matminer # mpcontribs-client # pymatgen -traitlets==5.9.0 + # pytorch-lightning +traitlets==5.11.2 # via # ipython # matplotlib-inline types-pkg-resources==0.1.3 # via mp-api (pyproject.toml) -types-requests==2.31.0.2 +types-python-dateutil==2.8.19.14 + # via arrow +types-requests==2.31.0.6 # via mp-api (pyproject.toml) types-urllib3==1.26.25.14 # via types-requests -typing-extensions==4.7.1 +typing-extensions==4.8.0 # via # bravado # emmet-core - # filelock + # fastapi # inflect + # lightning-utilities # mp-api # mp-api (pyproject.toml) # mypy # pydantic + # pydantic-core + # pydash + # pytorch-lightning # swagger-spec-validator + # torch + # uvicorn ujson==5.8.0 # via mpcontribs-client uncertainties==3.1.7 # via pymatgen uri-template==1.3.0 # via jsonschema -urllib3==1.26.16 +urllib3==1.26.17 # via # botocore # requests # sentry-sdk +uvicorn==0.23.2 + # via maggma virtualenv==20.24.5 # via pre-commit -wcwidth==0.2.6 +wcwidth==0.2.8 # via prompt-toolkit webcolors==1.13 # via jsonschema +werkzeug==3.0.0 + # via flask +yarl==1.9.2 + # via aiohttp # The following packages are considered to be unsafe in a requirements file: # setuptools diff --git a/requirements/requirements-macos-latest_py3.11.txt b/requirements/requirements-macos-latest_py3.11.txt index 8c40ea9b..85352266 100644 --- a/requirements/requirements-macos-latest_py3.11.txt +++ b/requirements/requirements-macos-latest_py3.11.txt @@ -4,109 +4,235 @@ # # pip-compile --output-file=requirements/requirements-macos-latest_py3.11.txt pyproject.toml # +aioitertools==0.11.0 + # via maggma +annotated-types==0.5.0 + # via pydantic +anyio==3.7.1 + # via + # fastapi + # starlette +attrs==23.1.0 + # via + # jsonschema + # referencing +bcrypt==4.0.1 + # via paramiko +blinker==1.6.2 + # via flask +boto3==1.28.59 + # via maggma +botocore==1.31.59 + # via + # boto3 + # s3transfer certifi==2023.7.22 # via requests -charset-normalizer==3.2.0 +cffi==1.16.0 + # via + # cryptography + # pynacl +charset-normalizer==3.3.0 # via requests -contourpy==1.1.0 +click==8.1.7 + # via + # flask + # mongogrant + # uvicorn +contourpy==1.1.1 # via matplotlib -cycler==0.11.0 +cryptography==41.0.4 + # via paramiko +cycler==0.12.0 # via matplotlib -emmet-core==0.67.5 +dnspython==2.4.2 + # via + # maggma + # pymongo +emmet-core==0.69.5 # via # mp-api # mp-api (pyproject.toml) -fonttools==4.42.1 +fastapi==0.103.2 + # via maggma +flask==3.0.0 + # via mongogrant +fonttools==4.43.0 # via matplotlib future==0.18.3 # via uncertainties +h11==0.14.0 + # via uvicorn idna==3.4 - # via requests + # via + # anyio + # requests +itsdangerous==2.1.2 + # via flask +jinja2==3.1.2 + # via flask +jmespath==1.0.1 + # via + # boto3 + # botocore joblib==1.3.2 # via pymatgen +jsonschema==4.19.1 + # via maggma +jsonschema-specifications==2023.7.1 + # via jsonschema kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex -matplotlib==3.7.2 +maggma==0.57.0 + # via + # mp-api + # mp-api (pyproject.toml) +markupsafe==2.1.3 + # via + # jinja2 + # werkzeug +matplotlib==3.8.0 # via pymatgen -monty==2023.9.5 +mongogrant==0.3.3 + # via maggma +mongomock==4.1.2 + # via maggma +monty==2023.9.25 # via # emmet-core + # maggma # mp-api # mp-api (pyproject.toml) # pymatgen -mp-api==0.35.1 +mp-api==0.37.1 # via pymatgen mpmath==1.3.0 # via sympy -msgpack==1.0.5 +msgpack==1.0.7 # via + # maggma # mp-api # mp-api (pyproject.toml) networkx==3.1 # via pymatgen -numpy==1.25.2 +numpy==1.26.0 # via # contourpy + # maggma # matplotlib # pandas # pymatgen # scipy # spglib -packaging==23.1 +orjson==3.9.7 + # via maggma +packaging==23.2 # via # matplotlib + # mongomock # plotly palettable==3.3.3 # via pymatgen -pandas==2.1.0 +pandas==2.1.1 # via pymatgen -pillow==10.0.0 +paramiko==3.3.1 + # via sshtunnel +pillow==10.0.1 # via matplotlib -plotly==5.16.1 +plotly==5.17.0 # via pymatgen pybtex==0.24.0 # via # emmet-core # pymatgen -pydantic==1.10.12 - # via emmet-core +pycparser==2.21 + # via cffi +pydantic==2.4.2 + # via + # emmet-core + # fastapi + # maggma + # pydantic-settings +pydantic-core==2.10.1 + # via + # emmet-core + # pydantic +pydantic-settings==2.0.3 + # via + # emmet-core + # maggma +pydash==7.0.6 + # via maggma pymatgen==2023.9.10 # via # emmet-core # mp-api # mp-api (pyproject.toml) -pyparsing==3.0.9 +pymongo==4.5.0 + # via + # maggma + # mongogrant +pynacl==1.5.0 + # via paramiko +pyparsing==3.1.1 # via matplotlib python-dateutil==2.8.2 # via + # botocore + # maggma # matplotlib # pandas +python-dotenv==1.0.0 + # via pydantic-settings pytz==2023.3.post1 # via pandas pyyaml==6.0.1 # via pybtex +pyzmq==24.0.1 + # via maggma +referencing==0.30.2 + # via + # jsonschema + # jsonschema-specifications requests==2.31.0 # via + # mongogrant # mp-api # mp-api (pyproject.toml) # pymatgen -ruamel-yaml==0.17.32 - # via pymatgen -ruamel-yaml-clib==0.2.7 +rpds-py==0.10.3 + # via + # jsonschema + # referencing +ruamel-yaml==0.17.34 + # via + # maggma + # pymatgen +ruamel-yaml-clib==0.2.8 # via ruamel-yaml -scipy==1.11.2 +s3transfer==0.7.0 + # via boto3 +scipy==1.11.3 # via pymatgen +sentinels==1.0.0 + # via mongomock six==1.16.0 # via # latexcodec # pybtex # python-dateutil +sniffio==1.3.0 + # via anyio spglib==2.1.0 # via # emmet-core # pymatgen +sshtunnel==0.4.0 + # via maggma +starlette==0.27.0 + # via fastapi sympy==1.12 # via pymatgen tabulate==0.9.0 @@ -114,19 +240,30 @@ tabulate==0.9.0 tenacity==8.2.3 # via plotly tqdm==4.66.1 - # via pymatgen -typing-extensions==4.7.1 + # via + # maggma + # pymatgen +typing-extensions==4.8.0 # via # emmet-core + # fastapi # mp-api # mp-api (pyproject.toml) # pydantic + # pydantic-core + # pydash tzdata==2023.3 # via pandas uncertainties==3.1.7 # via pymatgen -urllib3==2.0.4 - # via requests +urllib3==1.26.17 + # via + # botocore + # requests +uvicorn==0.23.2 + # via maggma +werkzeug==3.0.0 + # via flask # The following packages are considered to be unsafe in a requirements file: # setuptools diff --git a/requirements/requirements-macos-latest_py3.11_extras.txt b/requirements/requirements-macos-latest_py3.11_extras.txt index 503cdf19..031b2dbe 100644 --- a/requirements/requirements-macos-latest_py3.11_extras.txt +++ b/requirements/requirements-macos-latest_py3.11_extras.txt @@ -4,23 +4,49 @@ # # pip-compile --all-extras --output-file=requirements/requirements-macos-latest_py3.11_extras.txt pyproject.toml # +aiohttp==3.8.5 + # via fsspec +aioitertools==0.11.0 + # via maggma +aiosignal==1.3.1 + # via aiohttp +annotated-types==0.5.0 + # via pydantic +anyio==3.7.1 + # via + # fastapi + # starlette appnope==0.1.3 # via ipython -arrow==1.2.3 +arrow==1.3.0 # via isoduration +ase==3.22.1 + # via + # chgnet + # matcalc + # matgl asttokens==2.4.0 # via stack-data +async-timeout==4.0.3 + # via aiohttp attrs==23.1.0 # via + # aiohttp # jsonschema # referencing backcall==0.2.0 # via ipython +bcrypt==4.0.1 + # via paramiko +blinker==1.6.2 + # via flask boltons==23.0.0 # via mpcontribs-client -boto3==1.28.44 - # via mp-api (pyproject.toml) -botocore==1.31.44 +boto3==1.28.59 + # via + # maggma + # mp-api (pyproject.toml) +botocore==1.31.59 # via # boto3 # s3transfer @@ -32,70 +58,115 @@ certifi==2023.7.22 # via # requests # sentry-sdk +cffi==1.16.0 + # via + # cryptography + # pynacl cfgv==3.4.0 # via pre-commit -charset-normalizer==3.2.0 - # via requests -contourpy==1.1.0 +charset-normalizer==3.3.0 + # via + # aiohttp + # requests +chgnet==0.2.1 + # via emmet-core +click==8.1.7 + # via + # flask + # mongogrant + # uvicorn +contourpy==1.1.1 # via matplotlib -coverage[toml]==7.3.1 +coverage[toml]==7.3.2 # via pytest-cov +cryptography==41.0.4 + # via paramiko custodian==2023.7.22 # via mp-api (pyproject.toml) -cycler==0.11.0 +cycler==0.12.0 # via matplotlib +cython==3.0.2 + # via chgnet decorator==5.1.1 # via ipython +dgl==1.1.2.post1 + # via matgl distlib==0.3.7 # via virtualenv dnspython==2.4.2 # via + # maggma # pyisemail # pymongo -emmet-core[all]==0.67.5 +emmet-core[all]==0.69.5 # via # mp-api # mp-api (pyproject.toml) -executing==1.2.0 +executing==2.0.0 # via stack-data -filelock==3.12.3 - # via virtualenv +fastapi==0.103.2 + # via maggma +filelock==3.12.4 + # via + # torch + # virtualenv filetype==1.2.0 # via mpcontribs-client flake8==6.1.0 # via mp-api (pyproject.toml) +flask==3.0.0 + # via mongogrant flatten-dict==0.4.2 # via mpcontribs-client -fonttools==4.42.1 +fonttools==4.43.0 # via matplotlib fqdn==1.5.1 # via jsonschema +frozenlist==1.4.0 + # via + # aiohttp + # aiosignal +fsspec[http]==2023.9.2 + # via pytorch-lightning future==0.18.3 # via # matminer # uncertainties -identify==2.5.27 +h11==0.14.0 + # via uvicorn +h5py==3.9.0 + # via phonopy +identify==2.5.30 # via pre-commit idna==3.4 # via + # anyio # jsonschema # requests + # yarl inflect==7.0.0 # via robocrys iniconfig==2.0.0 # via pytest -ipython==8.15.0 +ipython==8.16.1 # via mpcontribs-client isoduration==20.11.0 # via jsonschema -jedi==0.19.0 +itsdangerous==2.1.2 + # via flask +jedi==0.19.1 # via ipython +jinja2==3.1.2 + # via + # flask + # torch jmespath==1.0.1 # via # boto3 # botocore joblib==1.3.2 # via + # matcalc # pymatgen # pymatgen-analysis-diffusion # scikit-learn @@ -105,9 +176,10 @@ jsonpointer==2.4 # via jsonschema jsonref==1.1.0 # via bravado-core -jsonschema[format]==4.19.0 +jsonschema[format]==4.19.1 # via # bravado-core + # maggma # swagger-spec-validator jsonschema-specifications==2023.7.1 # via jsonschema @@ -115,37 +187,66 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex +lightning-utilities==0.9.0 + # via + # pytorch-lightning + # torchmetrics +maggma==0.57.0 + # via + # mp-api + # mp-api (pyproject.toml) +markupsafe==2.1.3 + # via + # jinja2 + # werkzeug +matcalc[models]==0.0.3 + # via emmet-core +matgl==0.8.5 + # via emmet-core matminer==0.9.0 # via robocrys -matplotlib==3.7.2 - # via pymatgen +matplotlib==3.8.0 + # via + # ase + # phonopy + # pymatgen matplotlib-inline==0.1.6 # via ipython mccabe==0.7.0 # via flake8 +mongogrant==0.3.3 + # via maggma +mongomock==4.1.2 + # via maggma monotonic==1.6 # via bravado -monty==2023.9.5 +monty==2023.9.25 # via # custodian # emmet-core + # maggma # matminer # mp-api # mp-api (pyproject.toml) # pymatgen # robocrys -mp-api==0.35.1 +mp-api==0.37.1 # via pymatgen -mpcontribs-client==5.4.3 +mpcontribs-client==5.5.1 # via mp-api (pyproject.toml) mpmath==1.3.0 # via sympy -msgpack==1.0.5 +msgpack==1.0.7 # via # bravado # bravado-core + # maggma # mp-api # mp-api (pyproject.toml) +multidict==6.0.4 + # via + # aiohttp + # yarl mypy==1.5.1 # via mp-api (pyproject.toml) mypy-extensions==1.0.0 @@ -154,28 +255,45 @@ mypy-extensions==1.0.0 # mypy networkx==3.1 # via + # dgl # pymatgen # robocrys + # torch nodeenv==1.8.0 # via pre-commit -numpy==1.25.2 +numpy==1.26.0 # via + # ase + # chgnet # contourpy + # dgl + # h5py + # maggma # matminer # matplotlib # pandas + # phonopy # pymatgen + # pytorch-lightning # robocrys # scikit-learn # scipy # seekpath # shapely # spglib -packaging==23.1 - # via + # torchmetrics +nvidia-ml-py3==7.352.0 + # via chgnet +orjson==3.9.7 + # via maggma +packaging==23.2 + # via + # lightning-utilities # matplotlib + # mongomock # plotly # pytest + # pytorch-lightning palettable==3.3.3 # via pymatgen pandas==1.5.3 @@ -183,19 +301,23 @@ pandas==1.5.3 # matminer # mpcontribs-client # pymatgen +paramiko==3.3.1 + # via sshtunnel parso==0.8.3 # via jedi pexpect==4.8.0 # via ipython +phonopy==2.20.0 + # via matcalc pickleshare==0.7.5 # via ipython -pillow==10.0.0 +pillow==10.0.1 # via matplotlib pint==0.19.2 # via mpcontribs-client -platformdirs==3.10.0 +platformdirs==3.11.0 # via virtualenv -plotly==5.16.1 +plotly==5.17.0 # via # mpcontribs-client # pymatgen @@ -206,7 +328,9 @@ pre-commit==3.4.0 prompt-toolkit==3.0.39 # via ipython psutil==5.9.5 - # via custodian + # via + # custodian + # dgl ptyprocess==0.7.0 # via pexpect pubchempy==1.0.4 @@ -222,10 +346,25 @@ pycodestyle==2.11.0 # via # flake8 # mp-api (pyproject.toml) -pydantic==1.10.12 +pycparser==2.21 + # via cffi +pydantic==2.4.2 # via # emmet-core + # fastapi # inflect + # maggma + # pydantic-settings +pydantic-core==2.10.1 + # via + # emmet-core + # pydantic +pydantic-settings==2.0.3 + # via + # emmet-core + # maggma +pydash==7.0.6 + # via maggma pyflakes==3.1.0 # via flake8 pygments==2.16.1 @@ -234,7 +373,10 @@ pyisemail==2.0.1 # via mpcontribs-client pymatgen==2023.9.10 # via + # chgnet # emmet-core + # matcalc + # matgl # matminer # mp-api # mp-api (pyproject.toml) @@ -248,9 +390,13 @@ pymatgen-analysis-diffusion==2023.8.15 # via emmet-core pymongo==4.5.0 # via + # maggma # matminer + # mongogrant # mpcontribs-client -pyparsing==3.0.9 +pynacl==1.5.0 + # via paramiko +pyparsing==3.1.1 # via matplotlib pytest==7.4.2 # via @@ -270,8 +416,13 @@ python-dateutil==2.8.2 # botocore # bravado # bravado-core + # maggma # matplotlib # pandas +python-dotenv==1.0.0 + # via pydantic-settings +pytorch-lightning==2.0.9.post0 + # via matgl pytz==2023.3.post1 # via # bravado-core @@ -280,9 +431,13 @@ pyyaml==6.0.1 # via # bravado # bravado-core + # phonopy # pre-commit # pybtex + # pytorch-lightning # swagger-spec-validator +pyzmq==24.0.1 + # via maggma referencing==0.30.2 # via # jsonschema @@ -291,7 +446,10 @@ requests==2.31.0 # via # bravado # bravado-core + # dgl + # fsspec # matminer + # mongogrant # mp-api # mp-api (pyproject.toml) # pymatgen @@ -304,23 +462,26 @@ rfc3987==1.3.8 # via jsonschema robocrys==0.2.8 # via emmet-core -rpds-py==0.10.2 +rpds-py==0.10.3 # via # jsonschema # referencing -ruamel-yaml==0.17.32 +ruamel-yaml==0.17.34 # via # custodian + # maggma # pymatgen # robocrys -ruamel-yaml-clib==0.2.7 +ruamel-yaml-clib==0.2.8 # via ruamel-yaml -s3transfer==0.6.2 +s3transfer==0.7.0 # via boto3 -scikit-learn==1.3.0 +scikit-learn==1.3.1 # via matminer -scipy==1.11.2 +scipy==1.11.3 # via + # ase + # dgl # pymatgen # robocrys # scikit-learn @@ -328,7 +489,9 @@ seekpath==2.1.0 # via emmet-core semantic-version==2.10.0 # via mpcontribs-client -sentry-sdk==1.30.0 +sentinels==1.0.0 + # via mongomock +sentry-sdk==1.31.0 # via custodian shapely==2.0.1 # via pymatgen-analysis-alloys @@ -346,14 +509,21 @@ six==1.16.0 # pybtex # python-dateutil # rfc3339-validator +sniffio==1.3.0 + # via anyio spglib==2.1.0 # via # emmet-core + # phonopy # pymatgen # robocrys # seekpath -stack-data==0.6.2 +sshtunnel==0.4.0 + # via maggma +stack-data==0.6.3 # via ipython +starlette==0.27.0 + # via fastapi swagger-spec-validator==3.0.3 # via # bravado-core @@ -362,54 +532,80 @@ sympy==1.12 # via # matminer # pymatgen + # torch tabulate==0.9.0 # via pymatgen tenacity==8.2.3 # via plotly threadpoolctl==3.2.0 # via scikit-learn +torch==2.0.1 + # via + # chgnet + # matgl + # pytorch-lightning + # torchmetrics +torchmetrics==1.2.0 + # via pytorch-lightning tqdm==4.66.1 # via + # dgl + # maggma # matminer # mpcontribs-client # pymatgen -traitlets==5.9.0 + # pytorch-lightning +traitlets==5.11.2 # via # ipython # matplotlib-inline types-pkg-resources==0.1.3 # via mp-api (pyproject.toml) -types-requests==2.31.0.2 +types-python-dateutil==2.8.19.14 + # via arrow +types-requests==2.31.0.6 # via mp-api (pyproject.toml) types-urllib3==1.26.25.14 # via types-requests -typing-extensions==4.7.1 +typing-extensions==4.8.0 # via # bravado # emmet-core + # fastapi # inflect + # lightning-utilities # mp-api # mp-api (pyproject.toml) # mypy # pydantic + # pydantic-core + # pydash + # pytorch-lightning # swagger-spec-validator + # torch ujson==5.8.0 # via mpcontribs-client uncertainties==3.1.7 # via pymatgen uri-template==1.3.0 # via jsonschema -urllib3==1.26.16 +urllib3==1.26.17 # via # botocore # requests # sentry-sdk +uvicorn==0.23.2 + # via maggma virtualenv==20.24.5 # via pre-commit -wcwidth==0.2.6 +wcwidth==0.2.8 # via prompt-toolkit webcolors==1.13 # via jsonschema +werkzeug==3.0.0 + # via flask +yarl==1.9.2 + # via aiohttp # The following packages are considered to be unsafe in a requirements file: # setuptools diff --git a/requirements/requirements-macos-latest_py3.9.txt b/requirements/requirements-macos-latest_py3.9.txt index 5db8df09..79ee6baf 100644 --- a/requirements/requirements-macos-latest_py3.9.txt +++ b/requirements/requirements-macos-latest_py3.9.txt @@ -4,111 +4,241 @@ # # pip-compile --output-file=requirements/requirements-macos-latest_py3.9.txt pyproject.toml # +aioitertools==0.11.0 + # via maggma +annotated-types==0.5.0 + # via pydantic +anyio==3.7.1 + # via + # fastapi + # starlette +attrs==23.1.0 + # via + # jsonschema + # referencing +bcrypt==4.0.1 + # via paramiko +blinker==1.6.2 + # via flask +boto3==1.28.59 + # via maggma +botocore==1.31.59 + # via + # boto3 + # s3transfer certifi==2023.7.22 # via requests -charset-normalizer==3.2.0 +cffi==1.16.0 + # via + # cryptography + # pynacl +charset-normalizer==3.3.0 # via requests -contourpy==1.1.0 +click==8.1.7 + # via + # flask + # mongogrant + # uvicorn +contourpy==1.1.1 # via matplotlib -cycler==0.11.0 +cryptography==41.0.4 + # via paramiko +cycler==0.12.0 # via matplotlib -emmet-core==0.67.5 +dnspython==2.4.2 + # via + # maggma + # pymongo +emmet-core==0.69.5 # via # mp-api # mp-api (pyproject.toml) -fonttools==4.42.1 +exceptiongroup==1.1.3 + # via anyio +fastapi==0.103.2 + # via maggma +flask==3.0.0 + # via mongogrant +fonttools==4.43.0 # via matplotlib future==0.18.3 # via uncertainties +h11==0.14.0 + # via uvicorn idna==3.4 - # via requests -importlib-resources==6.0.1 + # via + # anyio + # requests +importlib-metadata==6.8.0 + # via flask +importlib-resources==6.1.0 # via matplotlib +itsdangerous==2.1.2 + # via flask +jinja2==3.1.2 + # via flask +jmespath==1.0.1 + # via + # boto3 + # botocore joblib==1.3.2 # via pymatgen +jsonschema==4.19.1 + # via maggma +jsonschema-specifications==2023.7.1 + # via jsonschema kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex -matplotlib==3.7.2 +maggma==0.57.0 + # via + # mp-api + # mp-api (pyproject.toml) +markupsafe==2.1.3 + # via + # jinja2 + # werkzeug +matplotlib==3.8.0 # via pymatgen -monty==2023.9.5 +mongogrant==0.3.3 + # via maggma +mongomock==4.1.2 + # via maggma +monty==2023.9.25 # via # emmet-core + # maggma # mp-api # mp-api (pyproject.toml) # pymatgen -mp-api==0.35.1 +mp-api==0.37.1 # via pymatgen mpmath==1.3.0 # via sympy -msgpack==1.0.5 +msgpack==1.0.7 # via + # maggma # mp-api # mp-api (pyproject.toml) networkx==3.1 # via pymatgen -numpy==1.25.2 +numpy==1.26.0 # via # contourpy + # maggma # matplotlib # pandas # pymatgen # scipy # spglib -packaging==23.1 +orjson==3.9.7 + # via maggma +packaging==23.2 # via # matplotlib + # mongomock # plotly palettable==3.3.3 # via pymatgen -pandas==2.1.0 +pandas==2.1.1 # via pymatgen -pillow==10.0.0 +paramiko==3.3.1 + # via sshtunnel +pillow==10.0.1 # via matplotlib -plotly==5.16.1 +plotly==5.17.0 # via pymatgen pybtex==0.24.0 # via # emmet-core # pymatgen -pydantic==1.10.12 - # via emmet-core +pycparser==2.21 + # via cffi +pydantic==2.4.2 + # via + # emmet-core + # fastapi + # maggma + # pydantic-settings +pydantic-core==2.10.1 + # via + # emmet-core + # pydantic +pydantic-settings==2.0.3 + # via + # emmet-core + # maggma +pydash==7.0.6 + # via maggma pymatgen==2023.9.10 # via # emmet-core # mp-api # mp-api (pyproject.toml) -pyparsing==3.0.9 +pymongo==4.5.0 + # via + # maggma + # mongogrant +pynacl==1.5.0 + # via paramiko +pyparsing==3.1.1 # via matplotlib python-dateutil==2.8.2 # via + # botocore + # maggma # matplotlib # pandas +python-dotenv==1.0.0 + # via pydantic-settings pytz==2023.3.post1 # via pandas pyyaml==6.0.1 # via pybtex +pyzmq==24.0.1 + # via maggma +referencing==0.30.2 + # via + # jsonschema + # jsonschema-specifications requests==2.31.0 # via + # mongogrant # mp-api # mp-api (pyproject.toml) # pymatgen -ruamel-yaml==0.17.32 - # via pymatgen -ruamel-yaml-clib==0.2.7 +rpds-py==0.10.3 + # via + # jsonschema + # referencing +ruamel-yaml==0.17.34 + # via + # maggma + # pymatgen +ruamel-yaml-clib==0.2.8 # via ruamel-yaml -scipy==1.11.2 +s3transfer==0.7.0 + # via boto3 +scipy==1.11.3 # via pymatgen +sentinels==1.0.0 + # via mongomock six==1.16.0 # via # latexcodec # pybtex # python-dateutil +sniffio==1.3.0 + # via anyio spglib==2.1.0 # via # emmet-core # pymatgen +sshtunnel==0.4.0 + # via maggma +starlette==0.27.0 + # via fastapi sympy==1.12 # via pymatgen tabulate==0.9.0 @@ -116,21 +246,37 @@ tabulate==0.9.0 tenacity==8.2.3 # via plotly tqdm==4.66.1 - # via pymatgen -typing-extensions==4.7.1 # via + # maggma + # pymatgen +typing-extensions==4.8.0 + # via + # aioitertools # emmet-core + # fastapi # mp-api # mp-api (pyproject.toml) # pydantic + # pydantic-core + # pydash + # starlette + # uvicorn tzdata==2023.3 # via pandas uncertainties==3.1.7 # via pymatgen -urllib3==2.0.4 - # via requests -zipp==3.16.2 - # via importlib-resources +urllib3==1.26.17 + # via + # botocore + # requests +uvicorn==0.23.2 + # via maggma +werkzeug==3.0.0 + # via flask +zipp==3.17.0 + # via + # importlib-metadata + # importlib-resources # The following packages are considered to be unsafe in a requirements file: # setuptools diff --git a/requirements/requirements-macos-latest_py3.9_extras.txt b/requirements/requirements-macos-latest_py3.9_extras.txt index cd3d836e..bfb96bf5 100644 --- a/requirements/requirements-macos-latest_py3.9_extras.txt +++ b/requirements/requirements-macos-latest_py3.9_extras.txt @@ -4,23 +4,49 @@ # # pip-compile --all-extras --output-file=requirements/requirements-macos-latest_py3.9_extras.txt pyproject.toml # +aiohttp==3.8.5 + # via fsspec +aioitertools==0.11.0 + # via maggma +aiosignal==1.3.1 + # via aiohttp +annotated-types==0.5.0 + # via pydantic +anyio==3.7.1 + # via + # fastapi + # starlette appnope==0.1.3 # via ipython -arrow==1.2.3 +arrow==1.3.0 # via isoduration +ase==3.22.1 + # via + # chgnet + # matcalc + # matgl asttokens==2.4.0 # via stack-data +async-timeout==4.0.3 + # via aiohttp attrs==23.1.0 # via + # aiohttp # jsonschema # referencing backcall==0.2.0 # via ipython +bcrypt==4.0.1 + # via paramiko +blinker==1.6.2 + # via flask boltons==23.0.0 # via mpcontribs-client -boto3==1.28.44 - # via mp-api (pyproject.toml) -botocore==1.31.44 +boto3==1.28.59 + # via + # maggma + # mp-api (pyproject.toml) +botocore==1.31.59 # via # boto3 # s3transfer @@ -32,76 +58,124 @@ certifi==2023.7.22 # via # requests # sentry-sdk +cffi==1.16.0 + # via + # cryptography + # pynacl cfgv==3.4.0 # via pre-commit -charset-normalizer==3.2.0 - # via requests -contourpy==1.1.0 +charset-normalizer==3.3.0 + # via + # aiohttp + # requests +chgnet==0.2.1 + # via emmet-core +click==8.1.7 + # via + # flask + # mongogrant + # uvicorn +contourpy==1.1.1 # via matplotlib -coverage[toml]==7.3.1 +coverage[toml]==7.3.2 # via pytest-cov +cryptography==41.0.4 + # via paramiko custodian==2023.7.22 # via mp-api (pyproject.toml) -cycler==0.11.0 +cycler==0.12.0 # via matplotlib +cython==3.0.2 + # via chgnet decorator==5.1.1 # via ipython +dgl==1.1.2.post1 + # via matgl distlib==0.3.7 # via virtualenv dnspython==2.4.2 # via + # maggma # pyisemail # pymongo -emmet-core[all]==0.67.5 +emmet-core[all]==0.69.5 # via # mp-api # mp-api (pyproject.toml) exceptiongroup==1.1.3 # via + # anyio # ipython # pytest -executing==1.2.0 +executing==2.0.0 # via stack-data -filelock==3.12.3 - # via virtualenv +fastapi==0.103.2 + # via maggma +filelock==3.12.4 + # via + # torch + # virtualenv filetype==1.2.0 # via mpcontribs-client flake8==6.1.0 # via mp-api (pyproject.toml) +flask==3.0.0 + # via mongogrant flatten-dict==0.4.2 # via mpcontribs-client -fonttools==4.42.1 +fonttools==4.43.0 # via matplotlib fqdn==1.5.1 # via jsonschema +frozenlist==1.4.0 + # via + # aiohttp + # aiosignal +fsspec[http]==2023.9.2 + # via pytorch-lightning future==0.18.3 # via # matminer # uncertainties -identify==2.5.27 +h11==0.14.0 + # via uvicorn +h5py==3.9.0 + # via phonopy +identify==2.5.30 # via pre-commit idna==3.4 # via + # anyio # jsonschema # requests -importlib-resources==6.0.1 + # yarl +importlib-metadata==6.8.0 + # via flask +importlib-resources==6.1.0 # via matplotlib inflect==7.0.0 # via robocrys iniconfig==2.0.0 # via pytest -ipython==8.15.0 +ipython==8.16.1 # via mpcontribs-client isoduration==20.11.0 # via jsonschema -jedi==0.19.0 +itsdangerous==2.1.2 + # via flask +jedi==0.19.1 # via ipython +jinja2==3.1.2 + # via + # flask + # torch jmespath==1.0.1 # via # boto3 # botocore joblib==1.3.2 # via + # matcalc # pymatgen # pymatgen-analysis-diffusion # scikit-learn @@ -111,9 +185,10 @@ jsonpointer==2.4 # via jsonschema jsonref==1.1.0 # via bravado-core -jsonschema[format]==4.19.0 +jsonschema[format]==4.19.1 # via # bravado-core + # maggma # swagger-spec-validator jsonschema-specifications==2023.7.1 # via jsonschema @@ -121,37 +196,66 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex +lightning-utilities==0.9.0 + # via + # pytorch-lightning + # torchmetrics +maggma==0.57.0 + # via + # mp-api + # mp-api (pyproject.toml) +markupsafe==2.1.3 + # via + # jinja2 + # werkzeug +matcalc[models]==0.0.3 + # via emmet-core +matgl==0.8.5 + # via emmet-core matminer==0.9.0 # via robocrys -matplotlib==3.7.2 - # via pymatgen +matplotlib==3.8.0 + # via + # ase + # phonopy + # pymatgen matplotlib-inline==0.1.6 # via ipython mccabe==0.7.0 # via flake8 +mongogrant==0.3.3 + # via maggma +mongomock==4.1.2 + # via maggma monotonic==1.6 # via bravado -monty==2023.9.5 +monty==2023.9.25 # via # custodian # emmet-core + # maggma # matminer # mp-api # mp-api (pyproject.toml) # pymatgen # robocrys -mp-api==0.35.1 +mp-api==0.37.1 # via pymatgen -mpcontribs-client==5.4.3 +mpcontribs-client==5.5.1 # via mp-api (pyproject.toml) mpmath==1.3.0 # via sympy -msgpack==1.0.5 +msgpack==1.0.7 # via # bravado # bravado-core + # maggma # mp-api # mp-api (pyproject.toml) +multidict==6.0.4 + # via + # aiohttp + # yarl mypy==1.5.1 # via mp-api (pyproject.toml) mypy-extensions==1.0.0 @@ -160,28 +264,45 @@ mypy-extensions==1.0.0 # mypy networkx==3.1 # via + # dgl # pymatgen # robocrys + # torch nodeenv==1.8.0 # via pre-commit -numpy==1.25.2 +numpy==1.26.0 # via + # ase + # chgnet # contourpy + # dgl + # h5py + # maggma # matminer # matplotlib # pandas + # phonopy # pymatgen + # pytorch-lightning # robocrys # scikit-learn # scipy # seekpath # shapely # spglib -packaging==23.1 - # via + # torchmetrics +nvidia-ml-py3==7.352.0 + # via chgnet +orjson==3.9.7 + # via maggma +packaging==23.2 + # via + # lightning-utilities # matplotlib + # mongomock # plotly # pytest + # pytorch-lightning palettable==3.3.3 # via pymatgen pandas==1.5.3 @@ -189,19 +310,23 @@ pandas==1.5.3 # matminer # mpcontribs-client # pymatgen +paramiko==3.3.1 + # via sshtunnel parso==0.8.3 # via jedi pexpect==4.8.0 # via ipython +phonopy==2.20.0 + # via matcalc pickleshare==0.7.5 # via ipython -pillow==10.0.0 +pillow==10.0.1 # via matplotlib pint==0.19.2 # via mpcontribs-client -platformdirs==3.10.0 +platformdirs==3.11.0 # via virtualenv -plotly==5.16.1 +plotly==5.17.0 # via # mpcontribs-client # pymatgen @@ -212,7 +337,9 @@ pre-commit==3.4.0 prompt-toolkit==3.0.39 # via ipython psutil==5.9.5 - # via custodian + # via + # custodian + # dgl ptyprocess==0.7.0 # via pexpect pubchempy==1.0.4 @@ -228,10 +355,25 @@ pycodestyle==2.11.0 # via # flake8 # mp-api (pyproject.toml) -pydantic==1.10.12 +pycparser==2.21 + # via cffi +pydantic==2.4.2 # via # emmet-core + # fastapi # inflect + # maggma + # pydantic-settings +pydantic-core==2.10.1 + # via + # emmet-core + # pydantic +pydantic-settings==2.0.3 + # via + # emmet-core + # maggma +pydash==7.0.6 + # via maggma pyflakes==3.1.0 # via flake8 pygments==2.16.1 @@ -240,7 +382,10 @@ pyisemail==2.0.1 # via mpcontribs-client pymatgen==2023.9.10 # via + # chgnet # emmet-core + # matcalc + # matgl # matminer # mp-api # mp-api (pyproject.toml) @@ -254,9 +399,13 @@ pymatgen-analysis-diffusion==2023.8.15 # via emmet-core pymongo==4.5.0 # via + # maggma # matminer + # mongogrant # mpcontribs-client -pyparsing==3.0.9 +pynacl==1.5.0 + # via paramiko +pyparsing==3.1.1 # via matplotlib pytest==7.4.2 # via @@ -276,8 +425,13 @@ python-dateutil==2.8.2 # botocore # bravado # bravado-core + # maggma # matplotlib # pandas +python-dotenv==1.0.0 + # via pydantic-settings +pytorch-lightning==2.0.9.post0 + # via matgl pytz==2023.3.post1 # via # bravado-core @@ -286,9 +440,13 @@ pyyaml==6.0.1 # via # bravado # bravado-core + # phonopy # pre-commit # pybtex + # pytorch-lightning # swagger-spec-validator +pyzmq==24.0.1 + # via maggma referencing==0.30.2 # via # jsonschema @@ -297,7 +455,10 @@ requests==2.31.0 # via # bravado # bravado-core + # dgl + # fsspec # matminer + # mongogrant # mp-api # mp-api (pyproject.toml) # pymatgen @@ -310,23 +471,26 @@ rfc3987==1.3.8 # via jsonschema robocrys==0.2.8 # via emmet-core -rpds-py==0.10.2 +rpds-py==0.10.3 # via # jsonschema # referencing -ruamel-yaml==0.17.32 +ruamel-yaml==0.17.34 # via # custodian + # maggma # pymatgen # robocrys -ruamel-yaml-clib==0.2.7 +ruamel-yaml-clib==0.2.8 # via ruamel-yaml -s3transfer==0.6.2 +s3transfer==0.7.0 # via boto3 -scikit-learn==1.3.0 +scikit-learn==1.3.1 # via matminer -scipy==1.11.2 +scipy==1.11.3 # via + # ase + # dgl # pymatgen # robocrys # scikit-learn @@ -334,7 +498,9 @@ seekpath==2.1.0 # via emmet-core semantic-version==2.10.0 # via mpcontribs-client -sentry-sdk==1.30.0 +sentinels==1.0.0 + # via mongomock +sentry-sdk==1.31.0 # via custodian shapely==2.0.1 # via pymatgen-analysis-alloys @@ -352,14 +518,21 @@ six==1.16.0 # pybtex # python-dateutil # rfc3339-validator +sniffio==1.3.0 + # via anyio spglib==2.1.0 # via # emmet-core + # phonopy # pymatgen # robocrys # seekpath -stack-data==0.6.2 +sshtunnel==0.4.0 + # via maggma +stack-data==0.6.3 # via ipython +starlette==0.27.0 + # via fastapi swagger-spec-validator==3.0.3 # via # bravado-core @@ -368,6 +541,7 @@ sympy==1.12 # via # matminer # pymatgen + # torch tabulate==0.9.0 # via pymatgen tenacity==8.2.3 @@ -379,52 +553,81 @@ tomli==2.0.1 # coverage # mypy # pytest +torch==2.0.1 + # via + # chgnet + # matgl + # pytorch-lightning + # torchmetrics +torchmetrics==1.2.0 + # via pytorch-lightning tqdm==4.66.1 # via + # dgl + # maggma # matminer # mpcontribs-client # pymatgen -traitlets==5.9.0 + # pytorch-lightning +traitlets==5.11.2 # via # ipython # matplotlib-inline types-pkg-resources==0.1.3 # via mp-api (pyproject.toml) -types-requests==2.31.0.2 +types-python-dateutil==2.8.19.14 + # via arrow +types-requests==2.31.0.6 # via mp-api (pyproject.toml) types-urllib3==1.26.25.14 # via types-requests -typing-extensions==4.7.1 +typing-extensions==4.8.0 # via + # aioitertools # bravado # emmet-core - # filelock + # fastapi # inflect # ipython + # lightning-utilities # mp-api # mp-api (pyproject.toml) # mypy # pydantic + # pydantic-core + # pydash + # pytorch-lightning + # starlette # swagger-spec-validator + # torch + # uvicorn ujson==5.8.0 # via mpcontribs-client uncertainties==3.1.7 # via pymatgen uri-template==1.3.0 # via jsonschema -urllib3==1.26.16 +urllib3==1.26.17 # via # botocore # requests # sentry-sdk +uvicorn==0.23.2 + # via maggma virtualenv==20.24.5 # via pre-commit -wcwidth==0.2.6 +wcwidth==0.2.8 # via prompt-toolkit webcolors==1.13 # via jsonschema -zipp==3.16.2 - # via importlib-resources +werkzeug==3.0.0 + # via flask +yarl==1.9.2 + # via aiohttp +zipp==3.17.0 + # via + # importlib-metadata + # importlib-resources # The following packages are considered to be unsafe in a requirements file: # setuptools diff --git a/requirements/requirements-ubuntu-latest_py3.10.txt b/requirements/requirements-ubuntu-latest_py3.10.txt index b4b65893..cf920ea9 100644 --- a/requirements/requirements-ubuntu-latest_py3.10.txt +++ b/requirements/requirements-ubuntu-latest_py3.10.txt @@ -4,109 +4,237 @@ # # pip-compile --output-file=requirements/requirements-ubuntu-latest_py3.10.txt pyproject.toml # +aioitertools==0.11.0 + # via maggma +annotated-types==0.5.0 + # via pydantic +anyio==3.7.1 + # via + # fastapi + # starlette +attrs==23.1.0 + # via + # jsonschema + # referencing +bcrypt==4.0.1 + # via paramiko +blinker==1.6.2 + # via flask +boto3==1.28.59 + # via maggma +botocore==1.31.59 + # via + # boto3 + # s3transfer certifi==2023.7.22 # via requests -charset-normalizer==3.2.0 +cffi==1.16.0 + # via + # cryptography + # pynacl +charset-normalizer==3.3.0 # via requests -contourpy==1.1.0 +click==8.1.7 + # via + # flask + # mongogrant + # uvicorn +contourpy==1.1.1 # via matplotlib -cycler==0.11.0 +cryptography==41.0.4 + # via paramiko +cycler==0.12.0 # via matplotlib -emmet-core==0.67.5 +dnspython==2.4.2 + # via + # maggma + # pymongo +emmet-core==0.69.5 # via # mp-api # mp-api (pyproject.toml) -fonttools==4.42.1 +exceptiongroup==1.1.3 + # via anyio +fastapi==0.103.2 + # via maggma +flask==3.0.0 + # via mongogrant +fonttools==4.43.0 # via matplotlib future==0.18.3 # via uncertainties +h11==0.14.0 + # via uvicorn idna==3.4 - # via requests + # via + # anyio + # requests +itsdangerous==2.1.2 + # via flask +jinja2==3.1.2 + # via flask +jmespath==1.0.1 + # via + # boto3 + # botocore joblib==1.3.2 # via pymatgen +jsonschema==4.19.1 + # via maggma +jsonschema-specifications==2023.7.1 + # via jsonschema kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex -matplotlib==3.7.2 +maggma==0.57.0 + # via + # mp-api + # mp-api (pyproject.toml) +markupsafe==2.1.3 + # via + # jinja2 + # werkzeug +matplotlib==3.8.0 # via pymatgen -monty==2023.9.5 +mongogrant==0.3.3 + # via maggma +mongomock==4.1.2 + # via maggma +monty==2023.9.25 # via # emmet-core + # maggma # mp-api # mp-api (pyproject.toml) # pymatgen -mp-api==0.35.1 +mp-api==0.37.1 # via pymatgen mpmath==1.3.0 # via sympy -msgpack==1.0.5 +msgpack==1.0.7 # via + # maggma # mp-api # mp-api (pyproject.toml) networkx==3.1 # via pymatgen -numpy==1.25.2 +numpy==1.26.0 # via # contourpy + # maggma # matplotlib # pandas # pymatgen # scipy # spglib -packaging==23.1 +orjson==3.9.7 + # via maggma +packaging==23.2 # via # matplotlib + # mongomock # plotly palettable==3.3.3 # via pymatgen -pandas==2.1.0 +pandas==2.1.1 # via pymatgen -pillow==10.0.0 +paramiko==3.3.1 + # via sshtunnel +pillow==10.0.1 # via matplotlib -plotly==5.16.1 +plotly==5.17.0 # via pymatgen pybtex==0.24.0 # via # emmet-core # pymatgen -pydantic==1.10.12 - # via emmet-core +pycparser==2.21 + # via cffi +pydantic==2.4.2 + # via + # emmet-core + # fastapi + # maggma + # pydantic-settings +pydantic-core==2.10.1 + # via + # emmet-core + # pydantic +pydantic-settings==2.0.3 + # via + # emmet-core + # maggma +pydash==7.0.6 + # via maggma pymatgen==2023.9.10 # via # emmet-core # mp-api # mp-api (pyproject.toml) -pyparsing==3.0.9 +pymongo==4.5.0 + # via + # maggma + # mongogrant +pynacl==1.5.0 + # via paramiko +pyparsing==3.1.1 # via matplotlib python-dateutil==2.8.2 # via + # botocore + # maggma # matplotlib # pandas +python-dotenv==1.0.0 + # via pydantic-settings pytz==2023.3.post1 # via pandas pyyaml==6.0.1 # via pybtex +pyzmq==24.0.1 + # via maggma +referencing==0.30.2 + # via + # jsonschema + # jsonschema-specifications requests==2.31.0 # via + # mongogrant # mp-api # mp-api (pyproject.toml) # pymatgen -ruamel-yaml==0.17.32 - # via pymatgen -ruamel-yaml-clib==0.2.7 +rpds-py==0.10.3 + # via + # jsonschema + # referencing +ruamel-yaml==0.17.34 + # via + # maggma + # pymatgen +ruamel-yaml-clib==0.2.8 # via ruamel-yaml -scipy==1.11.2 +s3transfer==0.7.0 + # via boto3 +scipy==1.11.3 # via pymatgen +sentinels==1.0.0 + # via mongomock six==1.16.0 # via # latexcodec # pybtex # python-dateutil +sniffio==1.3.0 + # via anyio spglib==2.1.0 # via # emmet-core # pymatgen +sshtunnel==0.4.0 + # via maggma +starlette==0.27.0 + # via fastapi sympy==1.12 # via pymatgen tabulate==0.9.0 @@ -114,19 +242,31 @@ tabulate==0.9.0 tenacity==8.2.3 # via plotly tqdm==4.66.1 - # via pymatgen -typing-extensions==4.7.1 + # via + # maggma + # pymatgen +typing-extensions==4.8.0 # via # emmet-core + # fastapi # mp-api # mp-api (pyproject.toml) # pydantic + # pydantic-core + # pydash + # uvicorn tzdata==2023.3 # via pandas uncertainties==3.1.7 # via pymatgen -urllib3==2.0.4 - # via requests +urllib3==1.26.17 + # via + # botocore + # requests +uvicorn==0.23.2 + # via maggma +werkzeug==3.0.0 + # via flask # The following packages are considered to be unsafe in a requirements file: # setuptools diff --git a/requirements/requirements-ubuntu-latest_py3.10_extras.txt b/requirements/requirements-ubuntu-latest_py3.10_extras.txt index 3595f801..2de3cdc6 100644 --- a/requirements/requirements-ubuntu-latest_py3.10_extras.txt +++ b/requirements/requirements-ubuntu-latest_py3.10_extras.txt @@ -4,21 +4,47 @@ # # pip-compile --all-extras --output-file=requirements/requirements-ubuntu-latest_py3.10_extras.txt pyproject.toml # -arrow==1.2.3 +aiohttp==3.8.5 + # via fsspec +aioitertools==0.11.0 + # via maggma +aiosignal==1.3.1 + # via aiohttp +annotated-types==0.5.0 + # via pydantic +anyio==3.7.1 + # via + # fastapi + # starlette +arrow==1.3.0 # via isoduration +ase==3.22.1 + # via + # chgnet + # matcalc + # matgl asttokens==2.4.0 # via stack-data +async-timeout==4.0.3 + # via aiohttp attrs==23.1.0 # via + # aiohttp # jsonschema # referencing backcall==0.2.0 # via ipython +bcrypt==4.0.1 + # via paramiko +blinker==1.6.2 + # via flask boltons==23.0.0 # via mpcontribs-client -boto3==1.28.44 - # via mp-api (pyproject.toml) -botocore==1.31.44 +boto3==1.28.59 + # via + # maggma + # mp-api (pyproject.toml) +botocore==1.31.59 # via # boto3 # s3transfer @@ -30,74 +56,123 @@ certifi==2023.7.22 # via # requests # sentry-sdk +cffi==1.16.0 + # via + # cryptography + # pynacl cfgv==3.4.0 # via pre-commit -charset-normalizer==3.2.0 - # via requests -contourpy==1.1.0 +charset-normalizer==3.3.0 + # via + # aiohttp + # requests +chgnet==0.2.1 + # via emmet-core +click==8.1.7 + # via + # flask + # mongogrant + # uvicorn +cmake==3.27.6 + # via triton +contourpy==1.1.1 # via matplotlib -coverage[toml]==7.3.1 +coverage[toml]==7.3.2 # via pytest-cov +cryptography==41.0.4 + # via paramiko custodian==2023.7.22 # via mp-api (pyproject.toml) -cycler==0.11.0 +cycler==0.12.0 # via matplotlib +cython==3.0.2 + # via chgnet decorator==5.1.1 # via ipython +dgl==1.1.2 + # via matgl distlib==0.3.7 # via virtualenv dnspython==2.4.2 # via + # maggma # pyisemail # pymongo -emmet-core[all]==0.67.5 +emmet-core[all]==0.69.5 # via # mp-api # mp-api (pyproject.toml) exceptiongroup==1.1.3 # via + # anyio # ipython # pytest -executing==1.2.0 +executing==2.0.0 # via stack-data -filelock==3.12.3 - # via virtualenv +fastapi==0.103.2 + # via maggma +filelock==3.12.4 + # via + # torch + # triton + # virtualenv filetype==1.2.0 # via mpcontribs-client flake8==6.1.0 # via mp-api (pyproject.toml) +flask==3.0.0 + # via mongogrant flatten-dict==0.4.2 # via mpcontribs-client -fonttools==4.42.1 +fonttools==4.43.0 # via matplotlib fqdn==1.5.1 # via jsonschema +frozenlist==1.4.0 + # via + # aiohttp + # aiosignal +fsspec[http]==2023.9.2 + # via pytorch-lightning future==0.18.3 # via # matminer # uncertainties -identify==2.5.27 +h11==0.14.0 + # via uvicorn +h5py==3.9.0 + # via phonopy +identify==2.5.30 # via pre-commit idna==3.4 # via + # anyio # jsonschema # requests + # yarl inflect==7.0.0 # via robocrys iniconfig==2.0.0 # via pytest -ipython==8.15.0 +ipython==8.16.1 # via mpcontribs-client isoduration==20.11.0 # via jsonschema -jedi==0.19.0 +itsdangerous==2.1.2 + # via flask +jedi==0.19.1 # via ipython +jinja2==3.1.2 + # via + # flask + # torch jmespath==1.0.1 # via # boto3 # botocore joblib==1.3.2 # via + # matcalc # pymatgen # pymatgen-analysis-diffusion # scikit-learn @@ -107,9 +182,10 @@ jsonpointer==2.4 # via jsonschema jsonref==1.1.0 # via bravado-core -jsonschema[format]==4.19.0 +jsonschema[format]==4.19.1 # via # bravado-core + # maggma # swagger-spec-validator jsonschema-specifications==2023.7.1 # via jsonschema @@ -117,37 +193,68 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex +lightning-utilities==0.9.0 + # via + # pytorch-lightning + # torchmetrics +lit==17.0.2 + # via triton +maggma==0.57.0 + # via + # mp-api + # mp-api (pyproject.toml) +markupsafe==2.1.3 + # via + # jinja2 + # werkzeug +matcalc[models]==0.0.3 + # via emmet-core +matgl==0.8.5 + # via emmet-core matminer==0.9.0 # via robocrys -matplotlib==3.7.2 - # via pymatgen +matplotlib==3.8.0 + # via + # ase + # phonopy + # pymatgen matplotlib-inline==0.1.6 # via ipython mccabe==0.7.0 # via flake8 +mongogrant==0.3.3 + # via maggma +mongomock==4.1.2 + # via maggma monotonic==1.6 # via bravado -monty==2023.9.5 +monty==2023.9.25 # via # custodian # emmet-core + # maggma # matminer # mp-api # mp-api (pyproject.toml) # pymatgen # robocrys -mp-api==0.35.1 +mp-api==0.37.1 # via pymatgen -mpcontribs-client==5.4.3 +mpcontribs-client==5.5.1 # via mp-api (pyproject.toml) mpmath==1.3.0 # via sympy -msgpack==1.0.5 +msgpack==1.0.7 # via # bravado # bravado-core + # maggma # mp-api # mp-api (pyproject.toml) +multidict==6.0.4 + # via + # aiohttp + # yarl mypy==1.5.1 # via mp-api (pyproject.toml) mypy-extensions==1.0.0 @@ -156,28 +263,70 @@ mypy-extensions==1.0.0 # mypy networkx==3.1 # via + # dgl # pymatgen # robocrys + # torch nodeenv==1.8.0 # via pre-commit -numpy==1.25.2 +numpy==1.26.0 # via + # ase + # chgnet # contourpy + # dgl + # h5py + # maggma # matminer # matplotlib # pandas + # phonopy # pymatgen + # pytorch-lightning # robocrys # scikit-learn # scipy # seekpath # shapely # spglib -packaging==23.1 - # via + # torchmetrics +nvidia-cublas-cu11==11.10.3.66 + # via + # nvidia-cudnn-cu11 + # nvidia-cusolver-cu11 + # torch +nvidia-cuda-cupti-cu11==11.7.101 + # via torch +nvidia-cuda-nvrtc-cu11==11.7.99 + # via torch +nvidia-cuda-runtime-cu11==11.7.99 + # via torch +nvidia-cudnn-cu11==8.5.0.96 + # via torch +nvidia-cufft-cu11==10.9.0.58 + # via torch +nvidia-curand-cu11==10.2.10.91 + # via torch +nvidia-cusolver-cu11==11.4.0.1 + # via torch +nvidia-cusparse-cu11==11.7.4.91 + # via torch +nvidia-ml-py3==7.352.0 + # via chgnet +nvidia-nccl-cu11==2.14.3 + # via torch +nvidia-nvtx-cu11==11.7.91 + # via torch +orjson==3.9.7 + # via maggma +packaging==23.2 + # via + # lightning-utilities # matplotlib + # mongomock # plotly # pytest + # pytorch-lightning palettable==3.3.3 # via pymatgen pandas==1.5.3 @@ -185,19 +334,23 @@ pandas==1.5.3 # matminer # mpcontribs-client # pymatgen +paramiko==3.3.1 + # via sshtunnel parso==0.8.3 # via jedi pexpect==4.8.0 # via ipython +phonopy==2.20.0 + # via matcalc pickleshare==0.7.5 # via ipython -pillow==10.0.0 +pillow==10.0.1 # via matplotlib pint==0.19.2 # via mpcontribs-client -platformdirs==3.10.0 +platformdirs==3.11.0 # via virtualenv -plotly==5.16.1 +plotly==5.17.0 # via # mpcontribs-client # pymatgen @@ -208,7 +361,9 @@ pre-commit==3.4.0 prompt-toolkit==3.0.39 # via ipython psutil==5.9.5 - # via custodian + # via + # custodian + # dgl ptyprocess==0.7.0 # via pexpect pubchempy==1.0.4 @@ -224,10 +379,25 @@ pycodestyle==2.11.0 # via # flake8 # mp-api (pyproject.toml) -pydantic==1.10.12 +pycparser==2.21 + # via cffi +pydantic==2.4.2 # via # emmet-core + # fastapi # inflect + # maggma + # pydantic-settings +pydantic-core==2.10.1 + # via + # emmet-core + # pydantic +pydantic-settings==2.0.3 + # via + # emmet-core + # maggma +pydash==7.0.6 + # via maggma pyflakes==3.1.0 # via flake8 pygments==2.16.1 @@ -236,7 +406,10 @@ pyisemail==2.0.1 # via mpcontribs-client pymatgen==2023.9.10 # via + # chgnet # emmet-core + # matcalc + # matgl # matminer # mp-api # mp-api (pyproject.toml) @@ -250,9 +423,13 @@ pymatgen-analysis-diffusion==2023.8.15 # via emmet-core pymongo==4.5.0 # via + # maggma # matminer + # mongogrant # mpcontribs-client -pyparsing==3.0.9 +pynacl==1.5.0 + # via paramiko +pyparsing==3.1.1 # via matplotlib pytest==7.4.2 # via @@ -272,8 +449,13 @@ python-dateutil==2.8.2 # botocore # bravado # bravado-core + # maggma # matplotlib # pandas +python-dotenv==1.0.0 + # via pydantic-settings +pytorch-lightning==2.0.9.post0 + # via matgl pytz==2023.3.post1 # via # bravado-core @@ -282,9 +464,13 @@ pyyaml==6.0.1 # via # bravado # bravado-core + # phonopy # pre-commit # pybtex + # pytorch-lightning # swagger-spec-validator +pyzmq==24.0.1 + # via maggma referencing==0.30.2 # via # jsonschema @@ -293,7 +479,10 @@ requests==2.31.0 # via # bravado # bravado-core + # dgl + # fsspec # matminer + # mongogrant # mp-api # mp-api (pyproject.toml) # pymatgen @@ -306,23 +495,26 @@ rfc3987==1.3.8 # via jsonschema robocrys==0.2.8 # via emmet-core -rpds-py==0.10.2 +rpds-py==0.10.3 # via # jsonschema # referencing -ruamel-yaml==0.17.32 +ruamel-yaml==0.17.34 # via # custodian + # maggma # pymatgen # robocrys -ruamel-yaml-clib==0.2.7 +ruamel-yaml-clib==0.2.8 # via ruamel-yaml -s3transfer==0.6.2 +s3transfer==0.7.0 # via boto3 -scikit-learn==1.3.0 +scikit-learn==1.3.1 # via matminer -scipy==1.11.2 +scipy==1.11.3 # via + # ase + # dgl # pymatgen # robocrys # scikit-learn @@ -330,7 +522,9 @@ seekpath==2.1.0 # via emmet-core semantic-version==2.10.0 # via mpcontribs-client -sentry-sdk==1.30.0 +sentinels==1.0.0 + # via mongomock +sentry-sdk==1.31.0 # via custodian shapely==2.0.1 # via pymatgen-analysis-alloys @@ -348,14 +542,21 @@ six==1.16.0 # pybtex # python-dateutil # rfc3339-validator +sniffio==1.3.0 + # via anyio spglib==2.1.0 # via # emmet-core + # phonopy # pymatgen # robocrys # seekpath -stack-data==0.6.2 +sshtunnel==0.4.0 + # via maggma +stack-data==0.6.3 # via ipython +starlette==0.27.0 + # via fastapi swagger-spec-validator==3.0.3 # via # bravado-core @@ -364,6 +565,7 @@ sympy==1.12 # via # matminer # pymatgen + # torch tabulate==0.9.0 # via pymatgen tenacity==8.2.3 @@ -375,49 +577,85 @@ tomli==2.0.1 # coverage # mypy # pytest +torch==2.0.1 + # via + # chgnet + # matgl + # pytorch-lightning + # torchmetrics + # triton +torchmetrics==1.2.0 + # via pytorch-lightning tqdm==4.66.1 # via + # dgl + # maggma # matminer # mpcontribs-client # pymatgen -traitlets==5.9.0 + # pytorch-lightning +traitlets==5.11.2 # via # ipython # matplotlib-inline +triton==2.0.0 + # via torch types-pkg-resources==0.1.3 # via mp-api (pyproject.toml) -types-requests==2.31.0.2 +types-python-dateutil==2.8.19.14 + # via arrow +types-requests==2.31.0.6 # via mp-api (pyproject.toml) types-urllib3==1.26.25.14 # via types-requests -typing-extensions==4.7.1 +typing-extensions==4.8.0 # via # bravado # emmet-core - # filelock + # fastapi # inflect + # lightning-utilities # mp-api # mp-api (pyproject.toml) # mypy # pydantic + # pydantic-core + # pydash + # pytorch-lightning # swagger-spec-validator + # torch + # uvicorn ujson==5.8.0 # via mpcontribs-client uncertainties==3.1.7 # via pymatgen uri-template==1.3.0 # via jsonschema -urllib3==1.26.16 +urllib3==1.26.17 # via # botocore # requests # sentry-sdk +uvicorn==0.23.2 + # via maggma virtualenv==20.24.5 # via pre-commit -wcwidth==0.2.6 +wcwidth==0.2.8 # via prompt-toolkit webcolors==1.13 # via jsonschema +werkzeug==3.0.0 + # via flask +wheel==0.41.2 + # via + # nvidia-cublas-cu11 + # nvidia-cuda-cupti-cu11 + # nvidia-cuda-runtime-cu11 + # nvidia-curand-cu11 + # nvidia-cusparse-cu11 + # nvidia-nvtx-cu11 +yarl==1.9.2 + # via aiohttp # The following packages are considered to be unsafe in a requirements file: # setuptools diff --git a/requirements/requirements-ubuntu-latest_py3.11.txt b/requirements/requirements-ubuntu-latest_py3.11.txt index c352c5f8..55f1af40 100644 --- a/requirements/requirements-ubuntu-latest_py3.11.txt +++ b/requirements/requirements-ubuntu-latest_py3.11.txt @@ -4,109 +4,235 @@ # # pip-compile --output-file=requirements/requirements-ubuntu-latest_py3.11.txt pyproject.toml # +aioitertools==0.11.0 + # via maggma +annotated-types==0.5.0 + # via pydantic +anyio==3.7.1 + # via + # fastapi + # starlette +attrs==23.1.0 + # via + # jsonschema + # referencing +bcrypt==4.0.1 + # via paramiko +blinker==1.6.2 + # via flask +boto3==1.28.59 + # via maggma +botocore==1.31.59 + # via + # boto3 + # s3transfer certifi==2023.7.22 # via requests -charset-normalizer==3.2.0 +cffi==1.16.0 + # via + # cryptography + # pynacl +charset-normalizer==3.3.0 # via requests -contourpy==1.1.0 +click==8.1.7 + # via + # flask + # mongogrant + # uvicorn +contourpy==1.1.1 # via matplotlib -cycler==0.11.0 +cryptography==41.0.4 + # via paramiko +cycler==0.12.0 # via matplotlib -emmet-core==0.67.5 +dnspython==2.4.2 + # via + # maggma + # pymongo +emmet-core==0.69.5 # via # mp-api # mp-api (pyproject.toml) -fonttools==4.42.1 +fastapi==0.103.2 + # via maggma +flask==3.0.0 + # via mongogrant +fonttools==4.43.0 # via matplotlib future==0.18.3 # via uncertainties +h11==0.14.0 + # via uvicorn idna==3.4 - # via requests + # via + # anyio + # requests +itsdangerous==2.1.2 + # via flask +jinja2==3.1.2 + # via flask +jmespath==1.0.1 + # via + # boto3 + # botocore joblib==1.3.2 # via pymatgen +jsonschema==4.19.1 + # via maggma +jsonschema-specifications==2023.7.1 + # via jsonschema kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex -matplotlib==3.7.2 +maggma==0.57.0 + # via + # mp-api + # mp-api (pyproject.toml) +markupsafe==2.1.3 + # via + # jinja2 + # werkzeug +matplotlib==3.8.0 # via pymatgen -monty==2023.9.5 +mongogrant==0.3.3 + # via maggma +mongomock==4.1.2 + # via maggma +monty==2023.9.25 # via # emmet-core + # maggma # mp-api # mp-api (pyproject.toml) # pymatgen -mp-api==0.35.1 +mp-api==0.37.1 # via pymatgen mpmath==1.3.0 # via sympy -msgpack==1.0.5 +msgpack==1.0.7 # via + # maggma # mp-api # mp-api (pyproject.toml) networkx==3.1 # via pymatgen -numpy==1.25.2 +numpy==1.26.0 # via # contourpy + # maggma # matplotlib # pandas # pymatgen # scipy # spglib -packaging==23.1 +orjson==3.9.7 + # via maggma +packaging==23.2 # via # matplotlib + # mongomock # plotly palettable==3.3.3 # via pymatgen -pandas==2.1.0 +pandas==2.1.1 # via pymatgen -pillow==10.0.0 +paramiko==3.3.1 + # via sshtunnel +pillow==10.0.1 # via matplotlib -plotly==5.16.1 +plotly==5.17.0 # via pymatgen pybtex==0.24.0 # via # emmet-core # pymatgen -pydantic==1.10.12 - # via emmet-core +pycparser==2.21 + # via cffi +pydantic==2.4.2 + # via + # emmet-core + # fastapi + # maggma + # pydantic-settings +pydantic-core==2.10.1 + # via + # emmet-core + # pydantic +pydantic-settings==2.0.3 + # via + # emmet-core + # maggma +pydash==7.0.6 + # via maggma pymatgen==2023.9.10 # via # emmet-core # mp-api # mp-api (pyproject.toml) -pyparsing==3.0.9 +pymongo==4.5.0 + # via + # maggma + # mongogrant +pynacl==1.5.0 + # via paramiko +pyparsing==3.1.1 # via matplotlib python-dateutil==2.8.2 # via + # botocore + # maggma # matplotlib # pandas +python-dotenv==1.0.0 + # via pydantic-settings pytz==2023.3.post1 # via pandas pyyaml==6.0.1 # via pybtex +pyzmq==24.0.1 + # via maggma +referencing==0.30.2 + # via + # jsonschema + # jsonschema-specifications requests==2.31.0 # via + # mongogrant # mp-api # mp-api (pyproject.toml) # pymatgen -ruamel-yaml==0.17.32 - # via pymatgen -ruamel-yaml-clib==0.2.7 +rpds-py==0.10.3 + # via + # jsonschema + # referencing +ruamel-yaml==0.17.34 + # via + # maggma + # pymatgen +ruamel-yaml-clib==0.2.8 # via ruamel-yaml -scipy==1.11.2 +s3transfer==0.7.0 + # via boto3 +scipy==1.11.3 # via pymatgen +sentinels==1.0.0 + # via mongomock six==1.16.0 # via # latexcodec # pybtex # python-dateutil +sniffio==1.3.0 + # via anyio spglib==2.1.0 # via # emmet-core # pymatgen +sshtunnel==0.4.0 + # via maggma +starlette==0.27.0 + # via fastapi sympy==1.12 # via pymatgen tabulate==0.9.0 @@ -114,19 +240,30 @@ tabulate==0.9.0 tenacity==8.2.3 # via plotly tqdm==4.66.1 - # via pymatgen -typing-extensions==4.7.1 + # via + # maggma + # pymatgen +typing-extensions==4.8.0 # via # emmet-core + # fastapi # mp-api # mp-api (pyproject.toml) # pydantic + # pydantic-core + # pydash tzdata==2023.3 # via pandas uncertainties==3.1.7 # via pymatgen -urllib3==2.0.4 - # via requests +urllib3==1.26.17 + # via + # botocore + # requests +uvicorn==0.23.2 + # via maggma +werkzeug==3.0.0 + # via flask # The following packages are considered to be unsafe in a requirements file: # setuptools diff --git a/requirements/requirements-ubuntu-latest_py3.11_extras.txt b/requirements/requirements-ubuntu-latest_py3.11_extras.txt index dfc4b0d0..85e3c166 100644 --- a/requirements/requirements-ubuntu-latest_py3.11_extras.txt +++ b/requirements/requirements-ubuntu-latest_py3.11_extras.txt @@ -4,21 +4,47 @@ # # pip-compile --all-extras --output-file=requirements/requirements-ubuntu-latest_py3.11_extras.txt pyproject.toml # -arrow==1.2.3 +aiohttp==3.8.5 + # via fsspec +aioitertools==0.11.0 + # via maggma +aiosignal==1.3.1 + # via aiohttp +annotated-types==0.5.0 + # via pydantic +anyio==3.7.1 + # via + # fastapi + # starlette +arrow==1.3.0 # via isoduration +ase==3.22.1 + # via + # chgnet + # matcalc + # matgl asttokens==2.4.0 # via stack-data +async-timeout==4.0.3 + # via aiohttp attrs==23.1.0 # via + # aiohttp # jsonschema # referencing backcall==0.2.0 # via ipython +bcrypt==4.0.1 + # via paramiko +blinker==1.6.2 + # via flask boltons==23.0.0 # via mpcontribs-client -boto3==1.28.44 - # via mp-api (pyproject.toml) -botocore==1.31.44 +boto3==1.28.59 + # via + # maggma + # mp-api (pyproject.toml) +botocore==1.31.59 # via # boto3 # s3transfer @@ -30,70 +56,118 @@ certifi==2023.7.22 # via # requests # sentry-sdk +cffi==1.16.0 + # via + # cryptography + # pynacl cfgv==3.4.0 # via pre-commit -charset-normalizer==3.2.0 - # via requests -contourpy==1.1.0 +charset-normalizer==3.3.0 + # via + # aiohttp + # requests +chgnet==0.2.1 + # via emmet-core +click==8.1.7 + # via + # flask + # mongogrant + # uvicorn +cmake==3.27.6 + # via triton +contourpy==1.1.1 # via matplotlib -coverage[toml]==7.3.1 +coverage[toml]==7.3.2 # via pytest-cov +cryptography==41.0.4 + # via paramiko custodian==2023.7.22 # via mp-api (pyproject.toml) -cycler==0.11.0 +cycler==0.12.0 # via matplotlib +cython==3.0.2 + # via chgnet decorator==5.1.1 # via ipython +dgl==1.1.2 + # via matgl distlib==0.3.7 # via virtualenv dnspython==2.4.2 # via + # maggma # pyisemail # pymongo -emmet-core[all]==0.67.5 +emmet-core[all]==0.69.5 # via # mp-api # mp-api (pyproject.toml) -executing==1.2.0 +executing==2.0.0 # via stack-data -filelock==3.12.3 - # via virtualenv +fastapi==0.103.2 + # via maggma +filelock==3.12.4 + # via + # torch + # triton + # virtualenv filetype==1.2.0 # via mpcontribs-client flake8==6.1.0 # via mp-api (pyproject.toml) +flask==3.0.0 + # via mongogrant flatten-dict==0.4.2 # via mpcontribs-client -fonttools==4.42.1 +fonttools==4.43.0 # via matplotlib fqdn==1.5.1 # via jsonschema +frozenlist==1.4.0 + # via + # aiohttp + # aiosignal +fsspec[http]==2023.9.2 + # via pytorch-lightning future==0.18.3 # via # matminer # uncertainties -identify==2.5.27 +h11==0.14.0 + # via uvicorn +h5py==3.9.0 + # via phonopy +identify==2.5.30 # via pre-commit idna==3.4 # via + # anyio # jsonschema # requests + # yarl inflect==7.0.0 # via robocrys iniconfig==2.0.0 # via pytest -ipython==8.15.0 +ipython==8.16.1 # via mpcontribs-client isoduration==20.11.0 # via jsonschema -jedi==0.19.0 +itsdangerous==2.1.2 + # via flask +jedi==0.19.1 # via ipython +jinja2==3.1.2 + # via + # flask + # torch jmespath==1.0.1 # via # boto3 # botocore joblib==1.3.2 # via + # matcalc # pymatgen # pymatgen-analysis-diffusion # scikit-learn @@ -103,9 +177,10 @@ jsonpointer==2.4 # via jsonschema jsonref==1.1.0 # via bravado-core -jsonschema[format]==4.19.0 +jsonschema[format]==4.19.1 # via # bravado-core + # maggma # swagger-spec-validator jsonschema-specifications==2023.7.1 # via jsonschema @@ -113,37 +188,68 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex +lightning-utilities==0.9.0 + # via + # pytorch-lightning + # torchmetrics +lit==17.0.2 + # via triton +maggma==0.57.0 + # via + # mp-api + # mp-api (pyproject.toml) +markupsafe==2.1.3 + # via + # jinja2 + # werkzeug +matcalc[models]==0.0.3 + # via emmet-core +matgl==0.8.5 + # via emmet-core matminer==0.9.0 # via robocrys -matplotlib==3.7.2 - # via pymatgen +matplotlib==3.8.0 + # via + # ase + # phonopy + # pymatgen matplotlib-inline==0.1.6 # via ipython mccabe==0.7.0 # via flake8 +mongogrant==0.3.3 + # via maggma +mongomock==4.1.2 + # via maggma monotonic==1.6 # via bravado -monty==2023.9.5 +monty==2023.9.25 # via # custodian # emmet-core + # maggma # matminer # mp-api # mp-api (pyproject.toml) # pymatgen # robocrys -mp-api==0.35.1 +mp-api==0.37.1 # via pymatgen -mpcontribs-client==5.4.3 +mpcontribs-client==5.5.1 # via mp-api (pyproject.toml) mpmath==1.3.0 # via sympy -msgpack==1.0.5 +msgpack==1.0.7 # via # bravado # bravado-core + # maggma # mp-api # mp-api (pyproject.toml) +multidict==6.0.4 + # via + # aiohttp + # yarl mypy==1.5.1 # via mp-api (pyproject.toml) mypy-extensions==1.0.0 @@ -152,28 +258,70 @@ mypy-extensions==1.0.0 # mypy networkx==3.1 # via + # dgl # pymatgen # robocrys + # torch nodeenv==1.8.0 # via pre-commit -numpy==1.25.2 +numpy==1.26.0 # via + # ase + # chgnet # contourpy + # dgl + # h5py + # maggma # matminer # matplotlib # pandas + # phonopy # pymatgen + # pytorch-lightning # robocrys # scikit-learn # scipy # seekpath # shapely # spglib -packaging==23.1 - # via + # torchmetrics +nvidia-cublas-cu11==11.10.3.66 + # via + # nvidia-cudnn-cu11 + # nvidia-cusolver-cu11 + # torch +nvidia-cuda-cupti-cu11==11.7.101 + # via torch +nvidia-cuda-nvrtc-cu11==11.7.99 + # via torch +nvidia-cuda-runtime-cu11==11.7.99 + # via torch +nvidia-cudnn-cu11==8.5.0.96 + # via torch +nvidia-cufft-cu11==10.9.0.58 + # via torch +nvidia-curand-cu11==10.2.10.91 + # via torch +nvidia-cusolver-cu11==11.4.0.1 + # via torch +nvidia-cusparse-cu11==11.7.4.91 + # via torch +nvidia-ml-py3==7.352.0 + # via chgnet +nvidia-nccl-cu11==2.14.3 + # via torch +nvidia-nvtx-cu11==11.7.91 + # via torch +orjson==3.9.7 + # via maggma +packaging==23.2 + # via + # lightning-utilities # matplotlib + # mongomock # plotly # pytest + # pytorch-lightning palettable==3.3.3 # via pymatgen pandas==1.5.3 @@ -181,19 +329,23 @@ pandas==1.5.3 # matminer # mpcontribs-client # pymatgen +paramiko==3.3.1 + # via sshtunnel parso==0.8.3 # via jedi pexpect==4.8.0 # via ipython +phonopy==2.20.0 + # via matcalc pickleshare==0.7.5 # via ipython -pillow==10.0.0 +pillow==10.0.1 # via matplotlib pint==0.19.2 # via mpcontribs-client -platformdirs==3.10.0 +platformdirs==3.11.0 # via virtualenv -plotly==5.16.1 +plotly==5.17.0 # via # mpcontribs-client # pymatgen @@ -204,7 +356,9 @@ pre-commit==3.4.0 prompt-toolkit==3.0.39 # via ipython psutil==5.9.5 - # via custodian + # via + # custodian + # dgl ptyprocess==0.7.0 # via pexpect pubchempy==1.0.4 @@ -220,10 +374,25 @@ pycodestyle==2.11.0 # via # flake8 # mp-api (pyproject.toml) -pydantic==1.10.12 +pycparser==2.21 + # via cffi +pydantic==2.4.2 # via # emmet-core + # fastapi # inflect + # maggma + # pydantic-settings +pydantic-core==2.10.1 + # via + # emmet-core + # pydantic +pydantic-settings==2.0.3 + # via + # emmet-core + # maggma +pydash==7.0.6 + # via maggma pyflakes==3.1.0 # via flake8 pygments==2.16.1 @@ -232,7 +401,10 @@ pyisemail==2.0.1 # via mpcontribs-client pymatgen==2023.9.10 # via + # chgnet # emmet-core + # matcalc + # matgl # matminer # mp-api # mp-api (pyproject.toml) @@ -246,9 +418,13 @@ pymatgen-analysis-diffusion==2023.8.15 # via emmet-core pymongo==4.5.0 # via + # maggma # matminer + # mongogrant # mpcontribs-client -pyparsing==3.0.9 +pynacl==1.5.0 + # via paramiko +pyparsing==3.1.1 # via matplotlib pytest==7.4.2 # via @@ -268,8 +444,13 @@ python-dateutil==2.8.2 # botocore # bravado # bravado-core + # maggma # matplotlib # pandas +python-dotenv==1.0.0 + # via pydantic-settings +pytorch-lightning==2.0.9.post0 + # via matgl pytz==2023.3.post1 # via # bravado-core @@ -278,9 +459,13 @@ pyyaml==6.0.1 # via # bravado # bravado-core + # phonopy # pre-commit # pybtex + # pytorch-lightning # swagger-spec-validator +pyzmq==24.0.1 + # via maggma referencing==0.30.2 # via # jsonschema @@ -289,7 +474,10 @@ requests==2.31.0 # via # bravado # bravado-core + # dgl + # fsspec # matminer + # mongogrant # mp-api # mp-api (pyproject.toml) # pymatgen @@ -302,23 +490,26 @@ rfc3987==1.3.8 # via jsonschema robocrys==0.2.8 # via emmet-core -rpds-py==0.10.2 +rpds-py==0.10.3 # via # jsonschema # referencing -ruamel-yaml==0.17.32 +ruamel-yaml==0.17.34 # via # custodian + # maggma # pymatgen # robocrys -ruamel-yaml-clib==0.2.7 +ruamel-yaml-clib==0.2.8 # via ruamel-yaml -s3transfer==0.6.2 +s3transfer==0.7.0 # via boto3 -scikit-learn==1.3.0 +scikit-learn==1.3.1 # via matminer -scipy==1.11.2 +scipy==1.11.3 # via + # ase + # dgl # pymatgen # robocrys # scikit-learn @@ -326,7 +517,9 @@ seekpath==2.1.0 # via emmet-core semantic-version==2.10.0 # via mpcontribs-client -sentry-sdk==1.30.0 +sentinels==1.0.0 + # via mongomock +sentry-sdk==1.31.0 # via custodian shapely==2.0.1 # via pymatgen-analysis-alloys @@ -344,14 +537,21 @@ six==1.16.0 # pybtex # python-dateutil # rfc3339-validator +sniffio==1.3.0 + # via anyio spglib==2.1.0 # via # emmet-core + # phonopy # pymatgen # robocrys # seekpath -stack-data==0.6.2 +sshtunnel==0.4.0 + # via maggma +stack-data==0.6.3 # via ipython +starlette==0.27.0 + # via fastapi swagger-spec-validator==3.0.3 # via # bravado-core @@ -360,54 +560,91 @@ sympy==1.12 # via # matminer # pymatgen + # torch tabulate==0.9.0 # via pymatgen tenacity==8.2.3 # via plotly threadpoolctl==3.2.0 # via scikit-learn +torch==2.0.1 + # via + # chgnet + # matgl + # pytorch-lightning + # torchmetrics + # triton +torchmetrics==1.2.0 + # via pytorch-lightning tqdm==4.66.1 # via + # dgl + # maggma # matminer # mpcontribs-client # pymatgen -traitlets==5.9.0 + # pytorch-lightning +traitlets==5.11.2 # via # ipython # matplotlib-inline +triton==2.0.0 + # via torch types-pkg-resources==0.1.3 # via mp-api (pyproject.toml) -types-requests==2.31.0.2 +types-python-dateutil==2.8.19.14 + # via arrow +types-requests==2.31.0.6 # via mp-api (pyproject.toml) types-urllib3==1.26.25.14 # via types-requests -typing-extensions==4.7.1 +typing-extensions==4.8.0 # via # bravado # emmet-core + # fastapi # inflect + # lightning-utilities # mp-api # mp-api (pyproject.toml) # mypy # pydantic + # pydantic-core + # pydash + # pytorch-lightning # swagger-spec-validator + # torch ujson==5.8.0 # via mpcontribs-client uncertainties==3.1.7 # via pymatgen uri-template==1.3.0 # via jsonschema -urllib3==1.26.16 +urllib3==1.26.17 # via # botocore # requests # sentry-sdk +uvicorn==0.23.2 + # via maggma virtualenv==20.24.5 # via pre-commit -wcwidth==0.2.6 +wcwidth==0.2.8 # via prompt-toolkit webcolors==1.13 # via jsonschema +werkzeug==3.0.0 + # via flask +wheel==0.41.2 + # via + # nvidia-cublas-cu11 + # nvidia-cuda-cupti-cu11 + # nvidia-cuda-runtime-cu11 + # nvidia-curand-cu11 + # nvidia-cusparse-cu11 + # nvidia-nvtx-cu11 +yarl==1.9.2 + # via aiohttp # The following packages are considered to be unsafe in a requirements file: # setuptools diff --git a/requirements/requirements-ubuntu-latest_py3.9.txt b/requirements/requirements-ubuntu-latest_py3.9.txt index 60bc2182..98d9447e 100644 --- a/requirements/requirements-ubuntu-latest_py3.9.txt +++ b/requirements/requirements-ubuntu-latest_py3.9.txt @@ -4,111 +4,241 @@ # # pip-compile --output-file=requirements/requirements-ubuntu-latest_py3.9.txt pyproject.toml # +aioitertools==0.11.0 + # via maggma +annotated-types==0.5.0 + # via pydantic +anyio==3.7.1 + # via + # fastapi + # starlette +attrs==23.1.0 + # via + # jsonschema + # referencing +bcrypt==4.0.1 + # via paramiko +blinker==1.6.2 + # via flask +boto3==1.28.59 + # via maggma +botocore==1.31.59 + # via + # boto3 + # s3transfer certifi==2023.7.22 # via requests -charset-normalizer==3.2.0 +cffi==1.16.0 + # via + # cryptography + # pynacl +charset-normalizer==3.3.0 # via requests -contourpy==1.1.0 +click==8.1.7 + # via + # flask + # mongogrant + # uvicorn +contourpy==1.1.1 # via matplotlib -cycler==0.11.0 +cryptography==41.0.4 + # via paramiko +cycler==0.12.0 # via matplotlib -emmet-core==0.67.5 +dnspython==2.4.2 + # via + # maggma + # pymongo +emmet-core==0.69.5 # via # mp-api # mp-api (pyproject.toml) -fonttools==4.42.1 +exceptiongroup==1.1.3 + # via anyio +fastapi==0.103.2 + # via maggma +flask==3.0.0 + # via mongogrant +fonttools==4.43.0 # via matplotlib future==0.18.3 # via uncertainties +h11==0.14.0 + # via uvicorn idna==3.4 - # via requests -importlib-resources==6.0.1 + # via + # anyio + # requests +importlib-metadata==6.8.0 + # via flask +importlib-resources==6.1.0 # via matplotlib +itsdangerous==2.1.2 + # via flask +jinja2==3.1.2 + # via flask +jmespath==1.0.1 + # via + # boto3 + # botocore joblib==1.3.2 # via pymatgen +jsonschema==4.19.1 + # via maggma +jsonschema-specifications==2023.7.1 + # via jsonschema kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex -matplotlib==3.7.2 +maggma==0.57.0 + # via + # mp-api + # mp-api (pyproject.toml) +markupsafe==2.1.3 + # via + # jinja2 + # werkzeug +matplotlib==3.8.0 # via pymatgen -monty==2023.9.5 +mongogrant==0.3.3 + # via maggma +mongomock==4.1.2 + # via maggma +monty==2023.9.25 # via # emmet-core + # maggma # mp-api # mp-api (pyproject.toml) # pymatgen -mp-api==0.35.1 +mp-api==0.37.1 # via pymatgen mpmath==1.3.0 # via sympy -msgpack==1.0.5 +msgpack==1.0.7 # via + # maggma # mp-api # mp-api (pyproject.toml) networkx==3.1 # via pymatgen -numpy==1.25.2 +numpy==1.26.0 # via # contourpy + # maggma # matplotlib # pandas # pymatgen # scipy # spglib -packaging==23.1 +orjson==3.9.7 + # via maggma +packaging==23.2 # via # matplotlib + # mongomock # plotly palettable==3.3.3 # via pymatgen -pandas==2.1.0 +pandas==2.1.1 # via pymatgen -pillow==10.0.0 +paramiko==3.3.1 + # via sshtunnel +pillow==10.0.1 # via matplotlib -plotly==5.16.1 +plotly==5.17.0 # via pymatgen pybtex==0.24.0 # via # emmet-core # pymatgen -pydantic==1.10.12 - # via emmet-core +pycparser==2.21 + # via cffi +pydantic==2.4.2 + # via + # emmet-core + # fastapi + # maggma + # pydantic-settings +pydantic-core==2.10.1 + # via + # emmet-core + # pydantic +pydantic-settings==2.0.3 + # via + # emmet-core + # maggma +pydash==7.0.6 + # via maggma pymatgen==2023.9.10 # via # emmet-core # mp-api # mp-api (pyproject.toml) -pyparsing==3.0.9 +pymongo==4.5.0 + # via + # maggma + # mongogrant +pynacl==1.5.0 + # via paramiko +pyparsing==3.1.1 # via matplotlib python-dateutil==2.8.2 # via + # botocore + # maggma # matplotlib # pandas +python-dotenv==1.0.0 + # via pydantic-settings pytz==2023.3.post1 # via pandas pyyaml==6.0.1 # via pybtex +pyzmq==24.0.1 + # via maggma +referencing==0.30.2 + # via + # jsonschema + # jsonschema-specifications requests==2.31.0 # via + # mongogrant # mp-api # mp-api (pyproject.toml) # pymatgen -ruamel-yaml==0.17.32 - # via pymatgen -ruamel-yaml-clib==0.2.7 +rpds-py==0.10.3 + # via + # jsonschema + # referencing +ruamel-yaml==0.17.34 + # via + # maggma + # pymatgen +ruamel-yaml-clib==0.2.8 # via ruamel-yaml -scipy==1.11.2 +s3transfer==0.7.0 + # via boto3 +scipy==1.11.3 # via pymatgen +sentinels==1.0.0 + # via mongomock six==1.16.0 # via # latexcodec # pybtex # python-dateutil +sniffio==1.3.0 + # via anyio spglib==2.1.0 # via # emmet-core # pymatgen +sshtunnel==0.4.0 + # via maggma +starlette==0.27.0 + # via fastapi sympy==1.12 # via pymatgen tabulate==0.9.0 @@ -116,21 +246,37 @@ tabulate==0.9.0 tenacity==8.2.3 # via plotly tqdm==4.66.1 - # via pymatgen -typing-extensions==4.7.1 # via + # maggma + # pymatgen +typing-extensions==4.8.0 + # via + # aioitertools # emmet-core + # fastapi # mp-api # mp-api (pyproject.toml) # pydantic + # pydantic-core + # pydash + # starlette + # uvicorn tzdata==2023.3 # via pandas uncertainties==3.1.7 # via pymatgen -urllib3==2.0.4 - # via requests -zipp==3.16.2 - # via importlib-resources +urllib3==1.26.17 + # via + # botocore + # requests +uvicorn==0.23.2 + # via maggma +werkzeug==3.0.0 + # via flask +zipp==3.17.0 + # via + # importlib-metadata + # importlib-resources # The following packages are considered to be unsafe in a requirements file: # setuptools diff --git a/requirements/requirements-ubuntu-latest_py3.9_extras.txt b/requirements/requirements-ubuntu-latest_py3.9_extras.txt index 7f409360..7c1835db 100644 --- a/requirements/requirements-ubuntu-latest_py3.9_extras.txt +++ b/requirements/requirements-ubuntu-latest_py3.9_extras.txt @@ -4,21 +4,47 @@ # # pip-compile --all-extras --output-file=requirements/requirements-ubuntu-latest_py3.9_extras.txt pyproject.toml # -arrow==1.2.3 +aiohttp==3.8.5 + # via fsspec +aioitertools==0.11.0 + # via maggma +aiosignal==1.3.1 + # via aiohttp +annotated-types==0.5.0 + # via pydantic +anyio==3.7.1 + # via + # fastapi + # starlette +arrow==1.3.0 # via isoduration +ase==3.22.1 + # via + # chgnet + # matcalc + # matgl asttokens==2.4.0 # via stack-data +async-timeout==4.0.3 + # via aiohttp attrs==23.1.0 # via + # aiohttp # jsonschema # referencing backcall==0.2.0 # via ipython +bcrypt==4.0.1 + # via paramiko +blinker==1.6.2 + # via flask boltons==23.0.0 # via mpcontribs-client -boto3==1.28.44 - # via mp-api (pyproject.toml) -botocore==1.31.44 +boto3==1.28.59 + # via + # maggma + # mp-api (pyproject.toml) +botocore==1.31.59 # via # boto3 # s3transfer @@ -30,76 +56,127 @@ certifi==2023.7.22 # via # requests # sentry-sdk +cffi==1.16.0 + # via + # cryptography + # pynacl cfgv==3.4.0 # via pre-commit -charset-normalizer==3.2.0 - # via requests -contourpy==1.1.0 +charset-normalizer==3.3.0 + # via + # aiohttp + # requests +chgnet==0.2.1 + # via emmet-core +click==8.1.7 + # via + # flask + # mongogrant + # uvicorn +cmake==3.27.6 + # via triton +contourpy==1.1.1 # via matplotlib -coverage[toml]==7.3.1 +coverage[toml]==7.3.2 # via pytest-cov +cryptography==41.0.4 + # via paramiko custodian==2023.7.22 # via mp-api (pyproject.toml) -cycler==0.11.0 +cycler==0.12.0 # via matplotlib +cython==3.0.2 + # via chgnet decorator==5.1.1 # via ipython +dgl==1.1.2 + # via matgl distlib==0.3.7 # via virtualenv dnspython==2.4.2 # via + # maggma # pyisemail # pymongo -emmet-core[all]==0.67.5 +emmet-core[all]==0.69.5 # via # mp-api # mp-api (pyproject.toml) exceptiongroup==1.1.3 # via + # anyio # ipython # pytest -executing==1.2.0 +executing==2.0.0 # via stack-data -filelock==3.12.3 - # via virtualenv +fastapi==0.103.2 + # via maggma +filelock==3.12.4 + # via + # torch + # triton + # virtualenv filetype==1.2.0 # via mpcontribs-client flake8==6.1.0 # via mp-api (pyproject.toml) +flask==3.0.0 + # via mongogrant flatten-dict==0.4.2 # via mpcontribs-client -fonttools==4.42.1 +fonttools==4.43.0 # via matplotlib fqdn==1.5.1 # via jsonschema +frozenlist==1.4.0 + # via + # aiohttp + # aiosignal +fsspec[http]==2023.9.2 + # via pytorch-lightning future==0.18.3 # via # matminer # uncertainties -identify==2.5.27 +h11==0.14.0 + # via uvicorn +h5py==3.9.0 + # via phonopy +identify==2.5.30 # via pre-commit idna==3.4 # via + # anyio # jsonschema # requests -importlib-resources==6.0.1 + # yarl +importlib-metadata==6.8.0 + # via flask +importlib-resources==6.1.0 # via matplotlib inflect==7.0.0 # via robocrys iniconfig==2.0.0 # via pytest -ipython==8.15.0 +ipython==8.16.1 # via mpcontribs-client isoduration==20.11.0 # via jsonschema -jedi==0.19.0 +itsdangerous==2.1.2 + # via flask +jedi==0.19.1 # via ipython +jinja2==3.1.2 + # via + # flask + # torch jmespath==1.0.1 # via # boto3 # botocore joblib==1.3.2 # via + # matcalc # pymatgen # pymatgen-analysis-diffusion # scikit-learn @@ -109,9 +186,10 @@ jsonpointer==2.4 # via jsonschema jsonref==1.1.0 # via bravado-core -jsonschema[format]==4.19.0 +jsonschema[format]==4.19.1 # via # bravado-core + # maggma # swagger-spec-validator jsonschema-specifications==2023.7.1 # via jsonschema @@ -119,37 +197,68 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex +lightning-utilities==0.9.0 + # via + # pytorch-lightning + # torchmetrics +lit==17.0.2 + # via triton +maggma==0.57.0 + # via + # mp-api + # mp-api (pyproject.toml) +markupsafe==2.1.3 + # via + # jinja2 + # werkzeug +matcalc[models]==0.0.3 + # via emmet-core +matgl==0.8.5 + # via emmet-core matminer==0.9.0 # via robocrys -matplotlib==3.7.2 - # via pymatgen +matplotlib==3.8.0 + # via + # ase + # phonopy + # pymatgen matplotlib-inline==0.1.6 # via ipython mccabe==0.7.0 # via flake8 +mongogrant==0.3.3 + # via maggma +mongomock==4.1.2 + # via maggma monotonic==1.6 # via bravado -monty==2023.9.5 +monty==2023.9.25 # via # custodian # emmet-core + # maggma # matminer # mp-api # mp-api (pyproject.toml) # pymatgen # robocrys -mp-api==0.35.1 +mp-api==0.37.1 # via pymatgen -mpcontribs-client==5.4.3 +mpcontribs-client==5.5.1 # via mp-api (pyproject.toml) mpmath==1.3.0 # via sympy -msgpack==1.0.5 +msgpack==1.0.7 # via # bravado # bravado-core + # maggma # mp-api # mp-api (pyproject.toml) +multidict==6.0.4 + # via + # aiohttp + # yarl mypy==1.5.1 # via mp-api (pyproject.toml) mypy-extensions==1.0.0 @@ -158,28 +267,70 @@ mypy-extensions==1.0.0 # mypy networkx==3.1 # via + # dgl # pymatgen # robocrys + # torch nodeenv==1.8.0 # via pre-commit -numpy==1.25.2 +numpy==1.26.0 # via + # ase + # chgnet # contourpy + # dgl + # h5py + # maggma # matminer # matplotlib # pandas + # phonopy # pymatgen + # pytorch-lightning # robocrys # scikit-learn # scipy # seekpath # shapely # spglib -packaging==23.1 - # via + # torchmetrics +nvidia-cublas-cu11==11.10.3.66 + # via + # nvidia-cudnn-cu11 + # nvidia-cusolver-cu11 + # torch +nvidia-cuda-cupti-cu11==11.7.101 + # via torch +nvidia-cuda-nvrtc-cu11==11.7.99 + # via torch +nvidia-cuda-runtime-cu11==11.7.99 + # via torch +nvidia-cudnn-cu11==8.5.0.96 + # via torch +nvidia-cufft-cu11==10.9.0.58 + # via torch +nvidia-curand-cu11==10.2.10.91 + # via torch +nvidia-cusolver-cu11==11.4.0.1 + # via torch +nvidia-cusparse-cu11==11.7.4.91 + # via torch +nvidia-ml-py3==7.352.0 + # via chgnet +nvidia-nccl-cu11==2.14.3 + # via torch +nvidia-nvtx-cu11==11.7.91 + # via torch +orjson==3.9.7 + # via maggma +packaging==23.2 + # via + # lightning-utilities # matplotlib + # mongomock # plotly # pytest + # pytorch-lightning palettable==3.3.3 # via pymatgen pandas==1.5.3 @@ -187,19 +338,23 @@ pandas==1.5.3 # matminer # mpcontribs-client # pymatgen +paramiko==3.3.1 + # via sshtunnel parso==0.8.3 # via jedi pexpect==4.8.0 # via ipython +phonopy==2.20.0 + # via matcalc pickleshare==0.7.5 # via ipython -pillow==10.0.0 +pillow==10.0.1 # via matplotlib pint==0.19.2 # via mpcontribs-client -platformdirs==3.10.0 +platformdirs==3.11.0 # via virtualenv -plotly==5.16.1 +plotly==5.17.0 # via # mpcontribs-client # pymatgen @@ -210,7 +365,9 @@ pre-commit==3.4.0 prompt-toolkit==3.0.39 # via ipython psutil==5.9.5 - # via custodian + # via + # custodian + # dgl ptyprocess==0.7.0 # via pexpect pubchempy==1.0.4 @@ -226,10 +383,25 @@ pycodestyle==2.11.0 # via # flake8 # mp-api (pyproject.toml) -pydantic==1.10.12 +pycparser==2.21 + # via cffi +pydantic==2.4.2 # via # emmet-core + # fastapi # inflect + # maggma + # pydantic-settings +pydantic-core==2.10.1 + # via + # emmet-core + # pydantic +pydantic-settings==2.0.3 + # via + # emmet-core + # maggma +pydash==7.0.6 + # via maggma pyflakes==3.1.0 # via flake8 pygments==2.16.1 @@ -238,7 +410,10 @@ pyisemail==2.0.1 # via mpcontribs-client pymatgen==2023.9.10 # via + # chgnet # emmet-core + # matcalc + # matgl # matminer # mp-api # mp-api (pyproject.toml) @@ -252,9 +427,13 @@ pymatgen-analysis-diffusion==2023.8.15 # via emmet-core pymongo==4.5.0 # via + # maggma # matminer + # mongogrant # mpcontribs-client -pyparsing==3.0.9 +pynacl==1.5.0 + # via paramiko +pyparsing==3.1.1 # via matplotlib pytest==7.4.2 # via @@ -274,8 +453,13 @@ python-dateutil==2.8.2 # botocore # bravado # bravado-core + # maggma # matplotlib # pandas +python-dotenv==1.0.0 + # via pydantic-settings +pytorch-lightning==2.0.9.post0 + # via matgl pytz==2023.3.post1 # via # bravado-core @@ -284,9 +468,13 @@ pyyaml==6.0.1 # via # bravado # bravado-core + # phonopy # pre-commit # pybtex + # pytorch-lightning # swagger-spec-validator +pyzmq==24.0.1 + # via maggma referencing==0.30.2 # via # jsonschema @@ -295,7 +483,10 @@ requests==2.31.0 # via # bravado # bravado-core + # dgl + # fsspec # matminer + # mongogrant # mp-api # mp-api (pyproject.toml) # pymatgen @@ -308,23 +499,26 @@ rfc3987==1.3.8 # via jsonschema robocrys==0.2.8 # via emmet-core -rpds-py==0.10.2 +rpds-py==0.10.3 # via # jsonschema # referencing -ruamel-yaml==0.17.32 +ruamel-yaml==0.17.34 # via # custodian + # maggma # pymatgen # robocrys -ruamel-yaml-clib==0.2.7 +ruamel-yaml-clib==0.2.8 # via ruamel-yaml -s3transfer==0.6.2 +s3transfer==0.7.0 # via boto3 -scikit-learn==1.3.0 +scikit-learn==1.3.1 # via matminer -scipy==1.11.2 +scipy==1.11.3 # via + # ase + # dgl # pymatgen # robocrys # scikit-learn @@ -332,7 +526,9 @@ seekpath==2.1.0 # via emmet-core semantic-version==2.10.0 # via mpcontribs-client -sentry-sdk==1.30.0 +sentinels==1.0.0 + # via mongomock +sentry-sdk==1.31.0 # via custodian shapely==2.0.1 # via pymatgen-analysis-alloys @@ -350,14 +546,21 @@ six==1.16.0 # pybtex # python-dateutil # rfc3339-validator +sniffio==1.3.0 + # via anyio spglib==2.1.0 # via # emmet-core + # phonopy # pymatgen # robocrys # seekpath -stack-data==0.6.2 +sshtunnel==0.4.0 + # via maggma +stack-data==0.6.3 # via ipython +starlette==0.27.0 + # via fastapi swagger-spec-validator==3.0.3 # via # bravado-core @@ -366,6 +569,7 @@ sympy==1.12 # via # matminer # pymatgen + # torch tabulate==0.9.0 # via pymatgen tenacity==8.2.3 @@ -377,52 +581,92 @@ tomli==2.0.1 # coverage # mypy # pytest +torch==2.0.1 + # via + # chgnet + # matgl + # pytorch-lightning + # torchmetrics + # triton +torchmetrics==1.2.0 + # via pytorch-lightning tqdm==4.66.1 # via + # dgl + # maggma # matminer # mpcontribs-client # pymatgen -traitlets==5.9.0 + # pytorch-lightning +traitlets==5.11.2 # via # ipython # matplotlib-inline +triton==2.0.0 + # via torch types-pkg-resources==0.1.3 # via mp-api (pyproject.toml) -types-requests==2.31.0.2 +types-python-dateutil==2.8.19.14 + # via arrow +types-requests==2.31.0.6 # via mp-api (pyproject.toml) types-urllib3==1.26.25.14 # via types-requests -typing-extensions==4.7.1 +typing-extensions==4.8.0 # via + # aioitertools # bravado # emmet-core - # filelock + # fastapi # inflect # ipython + # lightning-utilities # mp-api # mp-api (pyproject.toml) # mypy # pydantic + # pydantic-core + # pydash + # pytorch-lightning + # starlette # swagger-spec-validator + # torch + # uvicorn ujson==5.8.0 # via mpcontribs-client uncertainties==3.1.7 # via pymatgen uri-template==1.3.0 # via jsonschema -urllib3==1.26.16 +urllib3==1.26.17 # via # botocore # requests # sentry-sdk +uvicorn==0.23.2 + # via maggma virtualenv==20.24.5 # via pre-commit -wcwidth==0.2.6 +wcwidth==0.2.8 # via prompt-toolkit webcolors==1.13 # via jsonschema -zipp==3.16.2 - # via importlib-resources +werkzeug==3.0.0 + # via flask +wheel==0.41.2 + # via + # nvidia-cublas-cu11 + # nvidia-cuda-cupti-cu11 + # nvidia-cuda-runtime-cu11 + # nvidia-curand-cu11 + # nvidia-cusparse-cu11 + # nvidia-nvtx-cu11 +yarl==1.9.2 + # via aiohttp +zipp==3.17.0 + # via + # importlib-metadata + # importlib-resources # The following packages are considered to be unsafe in a requirements file: # setuptools diff --git a/requirements/requirements-windows-latest_py3.10.txt b/requirements/requirements-windows-latest_py3.10.txt index 45a312a2..ef56600b 100644 --- a/requirements/requirements-windows-latest_py3.10.txt +++ b/requirements/requirements-windows-latest_py3.10.txt @@ -4,111 +4,241 @@ # # pip-compile --output-file=requirements/requirements-windows-latest_py3.10.txt pyproject.toml # +aioitertools==0.11.0 + # via maggma +annotated-types==0.5.0 + # via pydantic +anyio==3.7.1 + # via + # fastapi + # starlette +attrs==23.1.0 + # via + # jsonschema + # referencing +bcrypt==4.0.1 + # via paramiko +blinker==1.6.2 + # via flask +boto3==1.28.59 + # via maggma +botocore==1.31.59 + # via + # boto3 + # s3transfer certifi==2023.7.22 # via requests -charset-normalizer==3.2.0 +cffi==1.16.0 + # via + # cryptography + # pynacl +charset-normalizer==3.3.0 # via requests +click==8.1.7 + # via + # flask + # mongogrant + # uvicorn colorama==0.4.6 - # via tqdm -contourpy==1.1.0 + # via + # click + # tqdm +contourpy==1.1.1 # via matplotlib -cycler==0.11.0 +cryptography==41.0.4 + # via paramiko +cycler==0.12.0 # via matplotlib -emmet-core==0.67.5 +dnspython==2.4.2 + # via + # maggma + # pymongo +emmet-core==0.69.5 # via # mp-api # mp-api (pyproject.toml) -fonttools==4.42.1 +exceptiongroup==1.1.3 + # via anyio +fastapi==0.103.2 + # via maggma +flask==3.0.0 + # via mongogrant +fonttools==4.43.0 # via matplotlib future==0.18.3 # via uncertainties +h11==0.14.0 + # via uvicorn idna==3.4 - # via requests + # via + # anyio + # requests +itsdangerous==2.1.2 + # via flask +jinja2==3.1.2 + # via flask +jmespath==1.0.1 + # via + # boto3 + # botocore joblib==1.3.2 # via pymatgen +jsonschema==4.19.1 + # via maggma +jsonschema-specifications==2023.7.1 + # via jsonschema kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex -matplotlib==3.7.2 +maggma==0.57.0 + # via + # mp-api + # mp-api (pyproject.toml) +markupsafe==2.1.3 + # via + # jinja2 + # werkzeug +matplotlib==3.8.0 # via pymatgen -monty==2023.9.5 +mongogrant==0.3.3 + # via maggma +mongomock==4.1.2 + # via maggma +monty==2023.9.25 # via # emmet-core + # maggma # mp-api # mp-api (pyproject.toml) # pymatgen -mp-api==0.35.1 +mp-api==0.37.1 # via pymatgen mpmath==1.3.0 # via sympy -msgpack==1.0.5 +msgpack==1.0.7 # via + # maggma # mp-api # mp-api (pyproject.toml) networkx==3.1 # via pymatgen -numpy==1.25.2 +numpy==1.26.0 # via # contourpy + # maggma # matplotlib # pandas # pymatgen # scipy # spglib -packaging==23.1 +orjson==3.9.7 + # via maggma +packaging==23.2 # via # matplotlib + # mongomock # plotly palettable==3.3.3 # via pymatgen -pandas==2.1.0 +pandas==2.1.1 # via pymatgen -pillow==10.0.0 +paramiko==3.3.1 + # via sshtunnel +pillow==10.0.1 # via matplotlib -plotly==5.16.1 +plotly==5.17.0 # via pymatgen pybtex==0.24.0 # via # emmet-core # pymatgen -pydantic==1.10.12 - # via emmet-core +pycparser==2.21 + # via cffi +pydantic==2.4.2 + # via + # emmet-core + # fastapi + # maggma + # pydantic-settings +pydantic-core==2.10.1 + # via + # emmet-core + # pydantic +pydantic-settings==2.0.3 + # via + # emmet-core + # maggma +pydash==7.0.6 + # via maggma pymatgen==2023.9.10 # via # emmet-core # mp-api # mp-api (pyproject.toml) -pyparsing==3.0.9 +pymongo==4.5.0 + # via + # maggma + # mongogrant +pynacl==1.5.0 + # via paramiko +pyparsing==3.1.1 # via matplotlib python-dateutil==2.8.2 # via + # botocore + # maggma # matplotlib # pandas +python-dotenv==1.0.0 + # via pydantic-settings pytz==2023.3.post1 # via pandas pyyaml==6.0.1 # via pybtex +pyzmq==24.0.1 + # via maggma +referencing==0.30.2 + # via + # jsonschema + # jsonschema-specifications requests==2.31.0 # via + # mongogrant # mp-api # mp-api (pyproject.toml) # pymatgen -ruamel-yaml==0.17.32 - # via pymatgen -ruamel-yaml-clib==0.2.7 +rpds-py==0.10.3 + # via + # jsonschema + # referencing +ruamel-yaml==0.17.34 + # via + # maggma + # pymatgen +ruamel-yaml-clib==0.2.8 # via ruamel-yaml -scipy==1.11.2 +s3transfer==0.7.0 + # via boto3 +scipy==1.11.3 # via pymatgen +sentinels==1.0.0 + # via mongomock six==1.16.0 # via # latexcodec # pybtex # python-dateutil +sniffio==1.3.0 + # via anyio spglib==2.1.0 # via # emmet-core # pymatgen +sshtunnel==0.4.0 + # via maggma +starlette==0.27.0 + # via fastapi sympy==1.12 # via pymatgen tabulate==0.9.0 @@ -116,19 +246,31 @@ tabulate==0.9.0 tenacity==8.2.3 # via plotly tqdm==4.66.1 - # via pymatgen -typing-extensions==4.7.1 + # via + # maggma + # pymatgen +typing-extensions==4.8.0 # via # emmet-core + # fastapi # mp-api # mp-api (pyproject.toml) # pydantic + # pydantic-core + # pydash + # uvicorn tzdata==2023.3 # via pandas uncertainties==3.1.7 # via pymatgen -urllib3==2.0.4 - # via requests +urllib3==1.26.17 + # via + # botocore + # requests +uvicorn==0.23.2 + # via maggma +werkzeug==3.0.0 + # via flask # The following packages are considered to be unsafe in a requirements file: # setuptools diff --git a/requirements/requirements-windows-latest_py3.10_extras.txt b/requirements/requirements-windows-latest_py3.10_extras.txt index 8d3454ca..1ad768fe 100644 --- a/requirements/requirements-windows-latest_py3.10_extras.txt +++ b/requirements/requirements-windows-latest_py3.10_extras.txt @@ -4,21 +4,47 @@ # # pip-compile --all-extras --output-file=requirements/requirements-windows-latest_py3.10_extras.txt pyproject.toml # -arrow==1.2.3 +aiohttp==3.8.5 + # via fsspec +aioitertools==0.11.0 + # via maggma +aiosignal==1.3.1 + # via aiohttp +annotated-types==0.5.0 + # via pydantic +anyio==3.7.1 + # via + # fastapi + # starlette +arrow==1.3.0 # via isoduration +ase==3.22.1 + # via + # chgnet + # matcalc + # matgl asttokens==2.4.0 # via stack-data +async-timeout==4.0.3 + # via aiohttp attrs==23.1.0 # via + # aiohttp # jsonschema # referencing backcall==0.2.0 # via ipython +bcrypt==4.0.1 + # via paramiko +blinker==1.6.2 + # via flask boltons==23.0.0 # via mpcontribs-client -boto3==1.28.44 - # via mp-api (pyproject.toml) -botocore==1.31.44 +boto3==1.28.59 + # via + # maggma + # mp-api (pyproject.toml) +botocore==1.31.59 # via # boto3 # s3transfer @@ -30,79 +56,126 @@ certifi==2023.7.22 # via # requests # sentry-sdk +cffi==1.16.0 + # via + # cryptography + # pynacl cfgv==3.4.0 # via pre-commit -charset-normalizer==3.2.0 - # via requests +charset-normalizer==3.3.0 + # via + # aiohttp + # requests +chgnet==0.2.1 + # via emmet-core +click==8.1.7 + # via + # flask + # mongogrant + # uvicorn colorama==0.4.6 # via + # click # ipython # pytest # tqdm -contourpy==1.1.0 +contourpy==1.1.1 # via matplotlib -coverage[toml]==7.3.1 +coverage[toml]==7.3.2 # via pytest-cov +cryptography==41.0.4 + # via paramiko custodian==2023.7.22 # via mp-api (pyproject.toml) -cycler==0.11.0 +cycler==0.12.0 # via matplotlib +cython==3.0.2 + # via chgnet decorator==5.1.1 # via ipython +dgl==1.1.2 + # via matgl distlib==0.3.7 # via virtualenv dnspython==2.4.2 # via + # maggma # pyisemail # pymongo -emmet-core[all]==0.67.5 +emmet-core[all]==0.69.5 # via # mp-api # mp-api (pyproject.toml) exceptiongroup==1.1.3 # via + # anyio # ipython # pytest -executing==1.2.0 +executing==2.0.0 # via stack-data -filelock==3.12.3 - # via virtualenv +fastapi==0.103.2 + # via maggma +filelock==3.12.4 + # via + # torch + # virtualenv filetype==1.2.0 # via mpcontribs-client flake8==6.1.0 # via mp-api (pyproject.toml) +flask==3.0.0 + # via mongogrant flatten-dict==0.4.2 # via mpcontribs-client -fonttools==4.42.1 +fonttools==4.43.0 # via matplotlib fqdn==1.5.1 # via jsonschema +frozenlist==1.4.0 + # via + # aiohttp + # aiosignal +fsspec[http]==2023.9.2 + # via pytorch-lightning future==0.18.3 # via # matminer # uncertainties -identify==2.5.27 +h11==0.14.0 + # via uvicorn +h5py==3.9.0 + # via phonopy +identify==2.5.30 # via pre-commit idna==3.4 # via + # anyio # jsonschema # requests + # yarl inflect==7.0.0 # via robocrys iniconfig==2.0.0 # via pytest -ipython==8.15.0 +ipython==8.16.1 # via mpcontribs-client isoduration==20.11.0 # via jsonschema -jedi==0.19.0 +itsdangerous==2.1.2 + # via flask +jedi==0.19.1 # via ipython +jinja2==3.1.2 + # via + # flask + # torch jmespath==1.0.1 # via # boto3 # botocore joblib==1.3.2 # via + # matcalc # pymatgen # pymatgen-analysis-diffusion # scikit-learn @@ -112,9 +185,10 @@ jsonpointer==2.4 # via jsonschema jsonref==1.1.0 # via bravado-core -jsonschema[format]==4.19.0 +jsonschema[format]==4.19.1 # via # bravado-core + # maggma # swagger-spec-validator jsonschema-specifications==2023.7.1 # via jsonschema @@ -122,37 +196,66 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex +lightning-utilities==0.9.0 + # via + # pytorch-lightning + # torchmetrics +maggma==0.57.0 + # via + # mp-api + # mp-api (pyproject.toml) +markupsafe==2.1.3 + # via + # jinja2 + # werkzeug +matcalc[models]==0.0.3 + # via emmet-core +matgl==0.8.5 + # via emmet-core matminer==0.9.0 # via robocrys -matplotlib==3.7.2 - # via pymatgen +matplotlib==3.8.0 + # via + # ase + # phonopy + # pymatgen matplotlib-inline==0.1.6 # via ipython mccabe==0.7.0 # via flake8 +mongogrant==0.3.3 + # via maggma +mongomock==4.1.2 + # via maggma monotonic==1.6 # via bravado -monty==2023.9.5 +monty==2023.9.25 # via # custodian # emmet-core + # maggma # matminer # mp-api # mp-api (pyproject.toml) # pymatgen # robocrys -mp-api==0.35.1 +mp-api==0.37.1 # via pymatgen -mpcontribs-client==5.4.3 +mpcontribs-client==5.5.1 # via mp-api (pyproject.toml) mpmath==1.3.0 # via sympy -msgpack==1.0.5 +msgpack==1.0.7 # via # bravado # bravado-core + # maggma # mp-api # mp-api (pyproject.toml) +multidict==6.0.4 + # via + # aiohttp + # yarl mypy==1.5.1 # via mp-api (pyproject.toml) mypy-extensions==1.0.0 @@ -161,28 +264,45 @@ mypy-extensions==1.0.0 # mypy networkx==3.1 # via + # dgl # pymatgen # robocrys + # torch nodeenv==1.8.0 # via pre-commit -numpy==1.25.2 +numpy==1.26.0 # via + # ase + # chgnet # contourpy + # dgl + # h5py + # maggma # matminer # matplotlib # pandas + # phonopy # pymatgen + # pytorch-lightning # robocrys # scikit-learn # scipy # seekpath # shapely # spglib -packaging==23.1 - # via + # torchmetrics +nvidia-ml-py3==7.352.0 + # via chgnet +orjson==3.9.7 + # via maggma +packaging==23.2 + # via + # lightning-utilities # matplotlib + # mongomock # plotly # pytest + # pytorch-lightning palettable==3.3.3 # via pymatgen pandas==1.5.3 @@ -190,17 +310,21 @@ pandas==1.5.3 # matminer # mpcontribs-client # pymatgen +paramiko==3.3.1 + # via sshtunnel parso==0.8.3 # via jedi +phonopy==2.20.0 + # via matcalc pickleshare==0.7.5 # via ipython -pillow==10.0.0 +pillow==10.0.1 # via matplotlib pint==0.19.2 # via mpcontribs-client -platformdirs==3.10.0 +platformdirs==3.11.0 # via virtualenv -plotly==5.16.1 +plotly==5.17.0 # via # mpcontribs-client # pymatgen @@ -211,7 +335,9 @@ pre-commit==3.4.0 prompt-toolkit==3.0.39 # via ipython psutil==5.9.5 - # via custodian + # via + # custodian + # dgl pubchempy==1.0.4 # via robocrys pure-eval==0.2.2 @@ -225,10 +351,25 @@ pycodestyle==2.11.0 # via # flake8 # mp-api (pyproject.toml) -pydantic==1.10.12 +pycparser==2.21 + # via cffi +pydantic==2.4.2 # via # emmet-core + # fastapi # inflect + # maggma + # pydantic-settings +pydantic-core==2.10.1 + # via + # emmet-core + # pydantic +pydantic-settings==2.0.3 + # via + # emmet-core + # maggma +pydash==7.0.6 + # via maggma pyflakes==3.1.0 # via flake8 pygments==2.16.1 @@ -237,7 +378,10 @@ pyisemail==2.0.1 # via mpcontribs-client pymatgen==2023.9.10 # via + # chgnet # emmet-core + # matcalc + # matgl # matminer # mp-api # mp-api (pyproject.toml) @@ -251,9 +395,13 @@ pymatgen-analysis-diffusion==2023.8.15 # via emmet-core pymongo==4.5.0 # via + # maggma # matminer + # mongogrant # mpcontribs-client -pyparsing==3.0.9 +pynacl==1.5.0 + # via paramiko +pyparsing==3.1.1 # via matplotlib pytest==7.4.2 # via @@ -273,8 +421,13 @@ python-dateutil==2.8.2 # botocore # bravado # bravado-core + # maggma # matplotlib # pandas +python-dotenv==1.0.0 + # via pydantic-settings +pytorch-lightning==2.0.9.post0 + # via matgl pytz==2023.3.post1 # via # bravado-core @@ -283,9 +436,13 @@ pyyaml==6.0.1 # via # bravado # bravado-core + # phonopy # pre-commit # pybtex + # pytorch-lightning # swagger-spec-validator +pyzmq==24.0.1 + # via maggma referencing==0.30.2 # via # jsonschema @@ -294,7 +451,10 @@ requests==2.31.0 # via # bravado # bravado-core + # dgl + # fsspec # matminer + # mongogrant # mp-api # mp-api (pyproject.toml) # pymatgen @@ -307,23 +467,26 @@ rfc3987==1.3.8 # via jsonschema robocrys==0.2.8 # via emmet-core -rpds-py==0.10.2 +rpds-py==0.10.3 # via # jsonschema # referencing -ruamel-yaml==0.17.32 +ruamel-yaml==0.17.34 # via # custodian + # maggma # pymatgen # robocrys -ruamel-yaml-clib==0.2.7 +ruamel-yaml-clib==0.2.8 # via ruamel-yaml -s3transfer==0.6.2 +s3transfer==0.7.0 # via boto3 -scikit-learn==1.3.0 +scikit-learn==1.3.1 # via matminer -scipy==1.11.2 +scipy==1.11.3 # via + # ase + # dgl # pymatgen # robocrys # scikit-learn @@ -331,7 +494,9 @@ seekpath==2.1.0 # via emmet-core semantic-version==2.10.0 # via mpcontribs-client -sentry-sdk==1.30.0 +sentinels==1.0.0 + # via mongomock +sentry-sdk==1.31.0 # via custodian shapely==2.0.1 # via pymatgen-analysis-alloys @@ -349,14 +514,21 @@ six==1.16.0 # pybtex # python-dateutil # rfc3339-validator +sniffio==1.3.0 + # via anyio spglib==2.1.0 # via # emmet-core + # phonopy # pymatgen # robocrys # seekpath -stack-data==0.6.2 +sshtunnel==0.4.0 + # via maggma +stack-data==0.6.3 # via ipython +starlette==0.27.0 + # via fastapi swagger-spec-validator==3.0.3 # via # bravado-core @@ -365,6 +537,7 @@ sympy==1.12 # via # matminer # pymatgen + # torch tabulate==0.9.0 # via pymatgen tenacity==8.2.3 @@ -376,49 +549,74 @@ tomli==2.0.1 # coverage # mypy # pytest +torch==2.0.1 + # via + # chgnet + # matgl + # pytorch-lightning + # torchmetrics +torchmetrics==1.2.0 + # via pytorch-lightning tqdm==4.66.1 # via + # dgl + # maggma # matminer # mpcontribs-client # pymatgen -traitlets==5.9.0 + # pytorch-lightning +traitlets==5.11.2 # via # ipython # matplotlib-inline types-pkg-resources==0.1.3 # via mp-api (pyproject.toml) -types-requests==2.31.0.2 +types-python-dateutil==2.8.19.14 + # via arrow +types-requests==2.31.0.6 # via mp-api (pyproject.toml) types-urllib3==1.26.25.14 # via types-requests -typing-extensions==4.7.1 +typing-extensions==4.8.0 # via # bravado # emmet-core - # filelock + # fastapi # inflect + # lightning-utilities # mp-api # mp-api (pyproject.toml) # mypy # pydantic + # pydantic-core + # pydash + # pytorch-lightning # swagger-spec-validator + # torch + # uvicorn ujson==5.8.0 # via mpcontribs-client uncertainties==3.1.7 # via pymatgen uri-template==1.3.0 # via jsonschema -urllib3==1.26.16 +urllib3==1.26.17 # via # botocore # requests # sentry-sdk +uvicorn==0.23.2 + # via maggma virtualenv==20.24.5 # via pre-commit -wcwidth==0.2.6 +wcwidth==0.2.8 # via prompt-toolkit webcolors==1.13 # via jsonschema +werkzeug==3.0.0 + # via flask +yarl==1.9.2 + # via aiohttp # The following packages are considered to be unsafe in a requirements file: # setuptools diff --git a/requirements/requirements-windows-latest_py3.11.txt b/requirements/requirements-windows-latest_py3.11.txt index 0e286349..53e49f57 100644 --- a/requirements/requirements-windows-latest_py3.11.txt +++ b/requirements/requirements-windows-latest_py3.11.txt @@ -4,111 +4,239 @@ # # pip-compile --output-file=requirements/requirements-windows-latest_py3.11.txt pyproject.toml # +aioitertools==0.11.0 + # via maggma +annotated-types==0.5.0 + # via pydantic +anyio==3.7.1 + # via + # fastapi + # starlette +attrs==23.1.0 + # via + # jsonschema + # referencing +bcrypt==4.0.1 + # via paramiko +blinker==1.6.2 + # via flask +boto3==1.28.59 + # via maggma +botocore==1.31.59 + # via + # boto3 + # s3transfer certifi==2023.7.22 # via requests -charset-normalizer==3.2.0 +cffi==1.16.0 + # via + # cryptography + # pynacl +charset-normalizer==3.3.0 # via requests +click==8.1.7 + # via + # flask + # mongogrant + # uvicorn colorama==0.4.6 - # via tqdm -contourpy==1.1.0 + # via + # click + # tqdm +contourpy==1.1.1 # via matplotlib -cycler==0.11.0 +cryptography==41.0.4 + # via paramiko +cycler==0.12.0 # via matplotlib -emmet-core==0.67.5 +dnspython==2.4.2 + # via + # maggma + # pymongo +emmet-core==0.69.5 # via # mp-api # mp-api (pyproject.toml) -fonttools==4.42.1 +fastapi==0.103.2 + # via maggma +flask==3.0.0 + # via mongogrant +fonttools==4.43.0 # via matplotlib future==0.18.3 # via uncertainties +h11==0.14.0 + # via uvicorn idna==3.4 - # via requests + # via + # anyio + # requests +itsdangerous==2.1.2 + # via flask +jinja2==3.1.2 + # via flask +jmespath==1.0.1 + # via + # boto3 + # botocore joblib==1.3.2 # via pymatgen +jsonschema==4.19.1 + # via maggma +jsonschema-specifications==2023.7.1 + # via jsonschema kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex -matplotlib==3.7.2 +maggma==0.57.0 + # via + # mp-api + # mp-api (pyproject.toml) +markupsafe==2.1.3 + # via + # jinja2 + # werkzeug +matplotlib==3.8.0 # via pymatgen -monty==2023.9.5 +mongogrant==0.3.3 + # via maggma +mongomock==4.1.2 + # via maggma +monty==2023.9.25 # via # emmet-core + # maggma # mp-api # mp-api (pyproject.toml) # pymatgen -mp-api==0.35.1 +mp-api==0.37.1 # via pymatgen mpmath==1.3.0 # via sympy -msgpack==1.0.5 +msgpack==1.0.7 # via + # maggma # mp-api # mp-api (pyproject.toml) networkx==3.1 # via pymatgen -numpy==1.25.2 +numpy==1.26.0 # via # contourpy + # maggma # matplotlib # pandas # pymatgen # scipy # spglib -packaging==23.1 +orjson==3.9.7 + # via maggma +packaging==23.2 # via # matplotlib + # mongomock # plotly palettable==3.3.3 # via pymatgen -pandas==2.1.0 +pandas==2.1.1 # via pymatgen -pillow==10.0.0 +paramiko==3.3.1 + # via sshtunnel +pillow==10.0.1 # via matplotlib -plotly==5.16.1 +plotly==5.17.0 # via pymatgen pybtex==0.24.0 # via # emmet-core # pymatgen -pydantic==1.10.12 - # via emmet-core +pycparser==2.21 + # via cffi +pydantic==2.4.2 + # via + # emmet-core + # fastapi + # maggma + # pydantic-settings +pydantic-core==2.10.1 + # via + # emmet-core + # pydantic +pydantic-settings==2.0.3 + # via + # emmet-core + # maggma +pydash==7.0.6 + # via maggma pymatgen==2023.9.10 # via # emmet-core # mp-api # mp-api (pyproject.toml) -pyparsing==3.0.9 +pymongo==4.5.0 + # via + # maggma + # mongogrant +pynacl==1.5.0 + # via paramiko +pyparsing==3.1.1 # via matplotlib python-dateutil==2.8.2 # via + # botocore + # maggma # matplotlib # pandas +python-dotenv==1.0.0 + # via pydantic-settings pytz==2023.3.post1 # via pandas pyyaml==6.0.1 # via pybtex +pyzmq==24.0.1 + # via maggma +referencing==0.30.2 + # via + # jsonschema + # jsonschema-specifications requests==2.31.0 # via + # mongogrant # mp-api # mp-api (pyproject.toml) # pymatgen -ruamel-yaml==0.17.32 - # via pymatgen -ruamel-yaml-clib==0.2.7 +rpds-py==0.10.3 + # via + # jsonschema + # referencing +ruamel-yaml==0.17.34 + # via + # maggma + # pymatgen +ruamel-yaml-clib==0.2.8 # via ruamel-yaml -scipy==1.11.2 +s3transfer==0.7.0 + # via boto3 +scipy==1.11.3 # via pymatgen +sentinels==1.0.0 + # via mongomock six==1.16.0 # via # latexcodec # pybtex # python-dateutil +sniffio==1.3.0 + # via anyio spglib==2.1.0 # via # emmet-core # pymatgen +sshtunnel==0.4.0 + # via maggma +starlette==0.27.0 + # via fastapi sympy==1.12 # via pymatgen tabulate==0.9.0 @@ -116,19 +244,30 @@ tabulate==0.9.0 tenacity==8.2.3 # via plotly tqdm==4.66.1 - # via pymatgen -typing-extensions==4.7.1 + # via + # maggma + # pymatgen +typing-extensions==4.8.0 # via # emmet-core + # fastapi # mp-api # mp-api (pyproject.toml) # pydantic + # pydantic-core + # pydash tzdata==2023.3 # via pandas uncertainties==3.1.7 # via pymatgen -urllib3==2.0.4 - # via requests +urllib3==1.26.17 + # via + # botocore + # requests +uvicorn==0.23.2 + # via maggma +werkzeug==3.0.0 + # via flask # The following packages are considered to be unsafe in a requirements file: # setuptools diff --git a/requirements/requirements-windows-latest_py3.11_extras.txt b/requirements/requirements-windows-latest_py3.11_extras.txt index 42722542..55392a99 100644 --- a/requirements/requirements-windows-latest_py3.11_extras.txt +++ b/requirements/requirements-windows-latest_py3.11_extras.txt @@ -4,21 +4,47 @@ # # pip-compile --all-extras --output-file=requirements/requirements-windows-latest_py3.11_extras.txt pyproject.toml # -arrow==1.2.3 +aiohttp==3.8.5 + # via fsspec +aioitertools==0.11.0 + # via maggma +aiosignal==1.3.1 + # via aiohttp +annotated-types==0.5.0 + # via pydantic +anyio==3.7.1 + # via + # fastapi + # starlette +arrow==1.3.0 # via isoduration +ase==3.22.1 + # via + # chgnet + # matcalc + # matgl asttokens==2.4.0 # via stack-data +async-timeout==4.0.3 + # via aiohttp attrs==23.1.0 # via + # aiohttp # jsonschema # referencing backcall==0.2.0 # via ipython +bcrypt==4.0.1 + # via paramiko +blinker==1.6.2 + # via flask boltons==23.0.0 # via mpcontribs-client -boto3==1.28.44 - # via mp-api (pyproject.toml) -botocore==1.31.44 +boto3==1.28.59 + # via + # maggma + # mp-api (pyproject.toml) +botocore==1.31.59 # via # boto3 # s3transfer @@ -30,75 +56,121 @@ certifi==2023.7.22 # via # requests # sentry-sdk +cffi==1.16.0 + # via + # cryptography + # pynacl cfgv==3.4.0 # via pre-commit -charset-normalizer==3.2.0 - # via requests +charset-normalizer==3.3.0 + # via + # aiohttp + # requests +chgnet==0.2.1 + # via emmet-core +click==8.1.7 + # via + # flask + # mongogrant + # uvicorn colorama==0.4.6 # via + # click # ipython # pytest # tqdm -contourpy==1.1.0 +contourpy==1.1.1 # via matplotlib -coverage[toml]==7.3.1 +coverage[toml]==7.3.2 # via pytest-cov +cryptography==41.0.4 + # via paramiko custodian==2023.7.22 # via mp-api (pyproject.toml) -cycler==0.11.0 +cycler==0.12.0 # via matplotlib +cython==3.0.2 + # via chgnet decorator==5.1.1 # via ipython +dgl==1.1.2 + # via matgl distlib==0.3.7 # via virtualenv dnspython==2.4.2 # via + # maggma # pyisemail # pymongo -emmet-core[all]==0.67.5 +emmet-core[all]==0.69.5 # via # mp-api # mp-api (pyproject.toml) -executing==1.2.0 +executing==2.0.0 # via stack-data -filelock==3.12.3 - # via virtualenv +fastapi==0.103.2 + # via maggma +filelock==3.12.4 + # via + # torch + # virtualenv filetype==1.2.0 # via mpcontribs-client flake8==6.1.0 # via mp-api (pyproject.toml) +flask==3.0.0 + # via mongogrant flatten-dict==0.4.2 # via mpcontribs-client -fonttools==4.42.1 +fonttools==4.43.0 # via matplotlib fqdn==1.5.1 # via jsonschema +frozenlist==1.4.0 + # via + # aiohttp + # aiosignal +fsspec[http]==2023.9.2 + # via pytorch-lightning future==0.18.3 # via # matminer # uncertainties -identify==2.5.27 +h11==0.14.0 + # via uvicorn +h5py==3.9.0 + # via phonopy +identify==2.5.30 # via pre-commit idna==3.4 # via + # anyio # jsonschema # requests + # yarl inflect==7.0.0 # via robocrys iniconfig==2.0.0 # via pytest -ipython==8.15.0 +ipython==8.16.1 # via mpcontribs-client isoduration==20.11.0 # via jsonschema -jedi==0.19.0 +itsdangerous==2.1.2 + # via flask +jedi==0.19.1 # via ipython +jinja2==3.1.2 + # via + # flask + # torch jmespath==1.0.1 # via # boto3 # botocore joblib==1.3.2 # via + # matcalc # pymatgen # pymatgen-analysis-diffusion # scikit-learn @@ -108,9 +180,10 @@ jsonpointer==2.4 # via jsonschema jsonref==1.1.0 # via bravado-core -jsonschema[format]==4.19.0 +jsonschema[format]==4.19.1 # via # bravado-core + # maggma # swagger-spec-validator jsonschema-specifications==2023.7.1 # via jsonschema @@ -118,37 +191,66 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex +lightning-utilities==0.9.0 + # via + # pytorch-lightning + # torchmetrics +maggma==0.57.0 + # via + # mp-api + # mp-api (pyproject.toml) +markupsafe==2.1.3 + # via + # jinja2 + # werkzeug +matcalc[models]==0.0.3 + # via emmet-core +matgl==0.8.5 + # via emmet-core matminer==0.9.0 # via robocrys -matplotlib==3.7.2 - # via pymatgen +matplotlib==3.8.0 + # via + # ase + # phonopy + # pymatgen matplotlib-inline==0.1.6 # via ipython mccabe==0.7.0 # via flake8 +mongogrant==0.3.3 + # via maggma +mongomock==4.1.2 + # via maggma monotonic==1.6 # via bravado -monty==2023.9.5 +monty==2023.9.25 # via # custodian # emmet-core + # maggma # matminer # mp-api # mp-api (pyproject.toml) # pymatgen # robocrys -mp-api==0.35.1 +mp-api==0.37.1 # via pymatgen -mpcontribs-client==5.4.3 +mpcontribs-client==5.5.1 # via mp-api (pyproject.toml) mpmath==1.3.0 # via sympy -msgpack==1.0.5 +msgpack==1.0.7 # via # bravado # bravado-core + # maggma # mp-api # mp-api (pyproject.toml) +multidict==6.0.4 + # via + # aiohttp + # yarl mypy==1.5.1 # via mp-api (pyproject.toml) mypy-extensions==1.0.0 @@ -157,28 +259,45 @@ mypy-extensions==1.0.0 # mypy networkx==3.1 # via + # dgl # pymatgen # robocrys + # torch nodeenv==1.8.0 # via pre-commit -numpy==1.25.2 +numpy==1.26.0 # via + # ase + # chgnet # contourpy + # dgl + # h5py + # maggma # matminer # matplotlib # pandas + # phonopy # pymatgen + # pytorch-lightning # robocrys # scikit-learn # scipy # seekpath # shapely # spglib -packaging==23.1 - # via + # torchmetrics +nvidia-ml-py3==7.352.0 + # via chgnet +orjson==3.9.7 + # via maggma +packaging==23.2 + # via + # lightning-utilities # matplotlib + # mongomock # plotly # pytest + # pytorch-lightning palettable==3.3.3 # via pymatgen pandas==1.5.3 @@ -186,17 +305,21 @@ pandas==1.5.3 # matminer # mpcontribs-client # pymatgen +paramiko==3.3.1 + # via sshtunnel parso==0.8.3 # via jedi +phonopy==2.20.0 + # via matcalc pickleshare==0.7.5 # via ipython -pillow==10.0.0 +pillow==10.0.1 # via matplotlib pint==0.19.2 # via mpcontribs-client -platformdirs==3.10.0 +platformdirs==3.11.0 # via virtualenv -plotly==5.16.1 +plotly==5.17.0 # via # mpcontribs-client # pymatgen @@ -207,7 +330,9 @@ pre-commit==3.4.0 prompt-toolkit==3.0.39 # via ipython psutil==5.9.5 - # via custodian + # via + # custodian + # dgl pubchempy==1.0.4 # via robocrys pure-eval==0.2.2 @@ -221,10 +346,25 @@ pycodestyle==2.11.0 # via # flake8 # mp-api (pyproject.toml) -pydantic==1.10.12 +pycparser==2.21 + # via cffi +pydantic==2.4.2 # via # emmet-core + # fastapi # inflect + # maggma + # pydantic-settings +pydantic-core==2.10.1 + # via + # emmet-core + # pydantic +pydantic-settings==2.0.3 + # via + # emmet-core + # maggma +pydash==7.0.6 + # via maggma pyflakes==3.1.0 # via flake8 pygments==2.16.1 @@ -233,7 +373,10 @@ pyisemail==2.0.1 # via mpcontribs-client pymatgen==2023.9.10 # via + # chgnet # emmet-core + # matcalc + # matgl # matminer # mp-api # mp-api (pyproject.toml) @@ -247,9 +390,13 @@ pymatgen-analysis-diffusion==2023.8.15 # via emmet-core pymongo==4.5.0 # via + # maggma # matminer + # mongogrant # mpcontribs-client -pyparsing==3.0.9 +pynacl==1.5.0 + # via paramiko +pyparsing==3.1.1 # via matplotlib pytest==7.4.2 # via @@ -269,8 +416,13 @@ python-dateutil==2.8.2 # botocore # bravado # bravado-core + # maggma # matplotlib # pandas +python-dotenv==1.0.0 + # via pydantic-settings +pytorch-lightning==2.0.9.post0 + # via matgl pytz==2023.3.post1 # via # bravado-core @@ -279,9 +431,13 @@ pyyaml==6.0.1 # via # bravado # bravado-core + # phonopy # pre-commit # pybtex + # pytorch-lightning # swagger-spec-validator +pyzmq==24.0.1 + # via maggma referencing==0.30.2 # via # jsonschema @@ -290,7 +446,10 @@ requests==2.31.0 # via # bravado # bravado-core + # dgl + # fsspec # matminer + # mongogrant # mp-api # mp-api (pyproject.toml) # pymatgen @@ -303,23 +462,26 @@ rfc3987==1.3.8 # via jsonschema robocrys==0.2.8 # via emmet-core -rpds-py==0.10.2 +rpds-py==0.10.3 # via # jsonschema # referencing -ruamel-yaml==0.17.32 +ruamel-yaml==0.17.34 # via # custodian + # maggma # pymatgen # robocrys -ruamel-yaml-clib==0.2.7 +ruamel-yaml-clib==0.2.8 # via ruamel-yaml -s3transfer==0.6.2 +s3transfer==0.7.0 # via boto3 -scikit-learn==1.3.0 +scikit-learn==1.3.1 # via matminer -scipy==1.11.2 +scipy==1.11.3 # via + # ase + # dgl # pymatgen # robocrys # scikit-learn @@ -327,7 +489,9 @@ seekpath==2.1.0 # via emmet-core semantic-version==2.10.0 # via mpcontribs-client -sentry-sdk==1.30.0 +sentinels==1.0.0 + # via mongomock +sentry-sdk==1.31.0 # via custodian shapely==2.0.1 # via pymatgen-analysis-alloys @@ -345,14 +509,21 @@ six==1.16.0 # pybtex # python-dateutil # rfc3339-validator +sniffio==1.3.0 + # via anyio spglib==2.1.0 # via # emmet-core + # phonopy # pymatgen # robocrys # seekpath -stack-data==0.6.2 +sshtunnel==0.4.0 + # via maggma +stack-data==0.6.3 # via ipython +starlette==0.27.0 + # via fastapi swagger-spec-validator==3.0.3 # via # bravado-core @@ -361,54 +532,80 @@ sympy==1.12 # via # matminer # pymatgen + # torch tabulate==0.9.0 # via pymatgen tenacity==8.2.3 # via plotly threadpoolctl==3.2.0 # via scikit-learn +torch==2.0.1 + # via + # chgnet + # matgl + # pytorch-lightning + # torchmetrics +torchmetrics==1.2.0 + # via pytorch-lightning tqdm==4.66.1 # via + # dgl + # maggma # matminer # mpcontribs-client # pymatgen -traitlets==5.9.0 + # pytorch-lightning +traitlets==5.11.2 # via # ipython # matplotlib-inline types-pkg-resources==0.1.3 # via mp-api (pyproject.toml) -types-requests==2.31.0.2 +types-python-dateutil==2.8.19.14 + # via arrow +types-requests==2.31.0.6 # via mp-api (pyproject.toml) types-urllib3==1.26.25.14 # via types-requests -typing-extensions==4.7.1 +typing-extensions==4.8.0 # via # bravado # emmet-core + # fastapi # inflect + # lightning-utilities # mp-api # mp-api (pyproject.toml) # mypy # pydantic + # pydantic-core + # pydash + # pytorch-lightning # swagger-spec-validator + # torch ujson==5.8.0 # via mpcontribs-client uncertainties==3.1.7 # via pymatgen uri-template==1.3.0 # via jsonschema -urllib3==1.26.16 +urllib3==1.26.17 # via # botocore # requests # sentry-sdk +uvicorn==0.23.2 + # via maggma virtualenv==20.24.5 # via pre-commit -wcwidth==0.2.6 +wcwidth==0.2.8 # via prompt-toolkit webcolors==1.13 # via jsonschema +werkzeug==3.0.0 + # via flask +yarl==1.9.2 + # via aiohttp # The following packages are considered to be unsafe in a requirements file: # setuptools diff --git a/requirements/requirements-windows-latest_py3.9.txt b/requirements/requirements-windows-latest_py3.9.txt index 68ded979..2db80345 100644 --- a/requirements/requirements-windows-latest_py3.9.txt +++ b/requirements/requirements-windows-latest_py3.9.txt @@ -4,113 +4,245 @@ # # pip-compile --output-file=requirements/requirements-windows-latest_py3.9.txt pyproject.toml # +aioitertools==0.11.0 + # via maggma +annotated-types==0.5.0 + # via pydantic +anyio==3.7.1 + # via + # fastapi + # starlette +attrs==23.1.0 + # via + # jsonschema + # referencing +bcrypt==4.0.1 + # via paramiko +blinker==1.6.2 + # via flask +boto3==1.28.59 + # via maggma +botocore==1.31.59 + # via + # boto3 + # s3transfer certifi==2023.7.22 # via requests -charset-normalizer==3.2.0 +cffi==1.16.0 + # via + # cryptography + # pynacl +charset-normalizer==3.3.0 # via requests +click==8.1.7 + # via + # flask + # mongogrant + # uvicorn colorama==0.4.6 - # via tqdm -contourpy==1.1.0 + # via + # click + # tqdm +contourpy==1.1.1 # via matplotlib -cycler==0.11.0 +cryptography==41.0.4 + # via paramiko +cycler==0.12.0 # via matplotlib -emmet-core==0.67.5 +dnspython==2.4.2 + # via + # maggma + # pymongo +emmet-core==0.69.5 # via # mp-api # mp-api (pyproject.toml) -fonttools==4.42.1 +exceptiongroup==1.1.3 + # via anyio +fastapi==0.103.2 + # via maggma +flask==3.0.0 + # via mongogrant +fonttools==4.43.0 # via matplotlib future==0.18.3 # via uncertainties +h11==0.14.0 + # via uvicorn idna==3.4 - # via requests -importlib-resources==6.0.1 + # via + # anyio + # requests +importlib-metadata==6.8.0 + # via flask +importlib-resources==6.1.0 # via matplotlib +itsdangerous==2.1.2 + # via flask +jinja2==3.1.2 + # via flask +jmespath==1.0.1 + # via + # boto3 + # botocore joblib==1.3.2 # via pymatgen +jsonschema==4.19.1 + # via maggma +jsonschema-specifications==2023.7.1 + # via jsonschema kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex -matplotlib==3.7.2 +maggma==0.57.0 + # via + # mp-api + # mp-api (pyproject.toml) +markupsafe==2.1.3 + # via + # jinja2 + # werkzeug +matplotlib==3.8.0 # via pymatgen -monty==2023.9.5 +mongogrant==0.3.3 + # via maggma +mongomock==4.1.2 + # via maggma +monty==2023.9.25 # via # emmet-core + # maggma # mp-api # mp-api (pyproject.toml) # pymatgen -mp-api==0.35.1 +mp-api==0.37.1 # via pymatgen mpmath==1.3.0 # via sympy -msgpack==1.0.5 +msgpack==1.0.7 # via + # maggma # mp-api # mp-api (pyproject.toml) networkx==3.1 # via pymatgen -numpy==1.25.2 +numpy==1.26.0 # via # contourpy + # maggma # matplotlib # pandas # pymatgen # scipy # spglib -packaging==23.1 +orjson==3.9.7 + # via maggma +packaging==23.2 # via # matplotlib + # mongomock # plotly palettable==3.3.3 # via pymatgen -pandas==2.1.0 +pandas==2.1.1 # via pymatgen -pillow==10.0.0 +paramiko==3.3.1 + # via sshtunnel +pillow==10.0.1 # via matplotlib -plotly==5.16.1 +plotly==5.17.0 # via pymatgen pybtex==0.24.0 # via # emmet-core # pymatgen -pydantic==1.10.12 - # via emmet-core +pycparser==2.21 + # via cffi +pydantic==2.4.2 + # via + # emmet-core + # fastapi + # maggma + # pydantic-settings +pydantic-core==2.10.1 + # via + # emmet-core + # pydantic +pydantic-settings==2.0.3 + # via + # emmet-core + # maggma +pydash==7.0.6 + # via maggma pymatgen==2023.9.10 # via # emmet-core # mp-api # mp-api (pyproject.toml) -pyparsing==3.0.9 +pymongo==4.5.0 + # via + # maggma + # mongogrant +pynacl==1.5.0 + # via paramiko +pyparsing==3.1.1 # via matplotlib python-dateutil==2.8.2 # via + # botocore + # maggma # matplotlib # pandas +python-dotenv==1.0.0 + # via pydantic-settings pytz==2023.3.post1 # via pandas pyyaml==6.0.1 # via pybtex +pyzmq==24.0.1 + # via maggma +referencing==0.30.2 + # via + # jsonschema + # jsonschema-specifications requests==2.31.0 # via + # mongogrant # mp-api # mp-api (pyproject.toml) # pymatgen -ruamel-yaml==0.17.32 - # via pymatgen -ruamel-yaml-clib==0.2.7 +rpds-py==0.10.3 + # via + # jsonschema + # referencing +ruamel-yaml==0.17.34 + # via + # maggma + # pymatgen +ruamel-yaml-clib==0.2.8 # via ruamel-yaml -scipy==1.11.2 +s3transfer==0.7.0 + # via boto3 +scipy==1.11.3 # via pymatgen +sentinels==1.0.0 + # via mongomock six==1.16.0 # via # latexcodec # pybtex # python-dateutil +sniffio==1.3.0 + # via anyio spglib==2.1.0 # via # emmet-core # pymatgen +sshtunnel==0.4.0 + # via maggma +starlette==0.27.0 + # via fastapi sympy==1.12 # via pymatgen tabulate==0.9.0 @@ -118,21 +250,37 @@ tabulate==0.9.0 tenacity==8.2.3 # via plotly tqdm==4.66.1 - # via pymatgen -typing-extensions==4.7.1 # via + # maggma + # pymatgen +typing-extensions==4.8.0 + # via + # aioitertools # emmet-core + # fastapi # mp-api # mp-api (pyproject.toml) # pydantic + # pydantic-core + # pydash + # starlette + # uvicorn tzdata==2023.3 # via pandas uncertainties==3.1.7 # via pymatgen -urllib3==2.0.4 - # via requests -zipp==3.16.2 - # via importlib-resources +urllib3==1.26.17 + # via + # botocore + # requests +uvicorn==0.23.2 + # via maggma +werkzeug==3.0.0 + # via flask +zipp==3.17.0 + # via + # importlib-metadata + # importlib-resources # The following packages are considered to be unsafe in a requirements file: # setuptools diff --git a/requirements/requirements-windows-latest_py3.9_extras.txt b/requirements/requirements-windows-latest_py3.9_extras.txt index 1eb2220b..29e65eb8 100644 --- a/requirements/requirements-windows-latest_py3.9_extras.txt +++ b/requirements/requirements-windows-latest_py3.9_extras.txt @@ -4,21 +4,47 @@ # # pip-compile --all-extras --output-file=requirements/requirements-windows-latest_py3.9_extras.txt pyproject.toml # -arrow==1.2.3 +aiohttp==3.8.5 + # via fsspec +aioitertools==0.11.0 + # via maggma +aiosignal==1.3.1 + # via aiohttp +annotated-types==0.5.0 + # via pydantic +anyio==3.7.1 + # via + # fastapi + # starlette +arrow==1.3.0 # via isoduration +ase==3.22.1 + # via + # chgnet + # matcalc + # matgl asttokens==2.4.0 # via stack-data +async-timeout==4.0.3 + # via aiohttp attrs==23.1.0 # via + # aiohttp # jsonschema # referencing backcall==0.2.0 # via ipython +bcrypt==4.0.1 + # via paramiko +blinker==1.6.2 + # via flask boltons==23.0.0 # via mpcontribs-client -boto3==1.28.44 - # via mp-api (pyproject.toml) -botocore==1.31.44 +boto3==1.28.59 + # via + # maggma + # mp-api (pyproject.toml) +botocore==1.31.59 # via # boto3 # s3transfer @@ -30,81 +56,130 @@ certifi==2023.7.22 # via # requests # sentry-sdk +cffi==1.16.0 + # via + # cryptography + # pynacl cfgv==3.4.0 # via pre-commit -charset-normalizer==3.2.0 - # via requests +charset-normalizer==3.3.0 + # via + # aiohttp + # requests +chgnet==0.2.1 + # via emmet-core +click==8.1.7 + # via + # flask + # mongogrant + # uvicorn colorama==0.4.6 # via + # click # ipython # pytest # tqdm -contourpy==1.1.0 +contourpy==1.1.1 # via matplotlib -coverage[toml]==7.3.1 +coverage[toml]==7.3.2 # via pytest-cov +cryptography==41.0.4 + # via paramiko custodian==2023.7.22 # via mp-api (pyproject.toml) -cycler==0.11.0 +cycler==0.12.0 # via matplotlib +cython==3.0.2 + # via chgnet decorator==5.1.1 # via ipython +dgl==1.1.2 + # via matgl distlib==0.3.7 # via virtualenv dnspython==2.4.2 # via + # maggma # pyisemail # pymongo -emmet-core[all]==0.67.5 +emmet-core[all]==0.69.5 # via # mp-api # mp-api (pyproject.toml) exceptiongroup==1.1.3 # via + # anyio # ipython # pytest -executing==1.2.0 +executing==2.0.0 # via stack-data -filelock==3.12.3 - # via virtualenv +fastapi==0.103.2 + # via maggma +filelock==3.12.4 + # via + # torch + # virtualenv filetype==1.2.0 # via mpcontribs-client flake8==6.1.0 # via mp-api (pyproject.toml) +flask==3.0.0 + # via mongogrant flatten-dict==0.4.2 # via mpcontribs-client -fonttools==4.42.1 +fonttools==4.43.0 # via matplotlib fqdn==1.5.1 # via jsonschema +frozenlist==1.4.0 + # via + # aiohttp + # aiosignal +fsspec[http]==2023.9.2 + # via pytorch-lightning future==0.18.3 # via # matminer # uncertainties -identify==2.5.27 +h11==0.14.0 + # via uvicorn +h5py==3.9.0 + # via phonopy +identify==2.5.30 # via pre-commit idna==3.4 # via + # anyio # jsonschema # requests -importlib-resources==6.0.1 + # yarl +importlib-metadata==6.8.0 + # via flask +importlib-resources==6.1.0 # via matplotlib inflect==7.0.0 # via robocrys iniconfig==2.0.0 # via pytest -ipython==8.15.0 +ipython==8.16.1 # via mpcontribs-client isoduration==20.11.0 # via jsonschema -jedi==0.19.0 +itsdangerous==2.1.2 + # via flask +jedi==0.19.1 # via ipython +jinja2==3.1.2 + # via + # flask + # torch jmespath==1.0.1 # via # boto3 # botocore joblib==1.3.2 # via + # matcalc # pymatgen # pymatgen-analysis-diffusion # scikit-learn @@ -114,9 +189,10 @@ jsonpointer==2.4 # via jsonschema jsonref==1.1.0 # via bravado-core -jsonschema[format]==4.19.0 +jsonschema[format]==4.19.1 # via # bravado-core + # maggma # swagger-spec-validator jsonschema-specifications==2023.7.1 # via jsonschema @@ -124,37 +200,66 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==2.0.1 # via pybtex +lightning-utilities==0.9.0 + # via + # pytorch-lightning + # torchmetrics +maggma==0.57.0 + # via + # mp-api + # mp-api (pyproject.toml) +markupsafe==2.1.3 + # via + # jinja2 + # werkzeug +matcalc[models]==0.0.3 + # via emmet-core +matgl==0.8.5 + # via emmet-core matminer==0.9.0 # via robocrys -matplotlib==3.7.2 - # via pymatgen +matplotlib==3.8.0 + # via + # ase + # phonopy + # pymatgen matplotlib-inline==0.1.6 # via ipython mccabe==0.7.0 # via flake8 +mongogrant==0.3.3 + # via maggma +mongomock==4.1.2 + # via maggma monotonic==1.6 # via bravado -monty==2023.9.5 +monty==2023.9.25 # via # custodian # emmet-core + # maggma # matminer # mp-api # mp-api (pyproject.toml) # pymatgen # robocrys -mp-api==0.35.1 +mp-api==0.37.1 # via pymatgen -mpcontribs-client==5.4.3 +mpcontribs-client==5.5.1 # via mp-api (pyproject.toml) mpmath==1.3.0 # via sympy -msgpack==1.0.5 +msgpack==1.0.7 # via # bravado # bravado-core + # maggma # mp-api # mp-api (pyproject.toml) +multidict==6.0.4 + # via + # aiohttp + # yarl mypy==1.5.1 # via mp-api (pyproject.toml) mypy-extensions==1.0.0 @@ -163,28 +268,45 @@ mypy-extensions==1.0.0 # mypy networkx==3.1 # via + # dgl # pymatgen # robocrys + # torch nodeenv==1.8.0 # via pre-commit -numpy==1.25.2 +numpy==1.26.0 # via + # ase + # chgnet # contourpy + # dgl + # h5py + # maggma # matminer # matplotlib # pandas + # phonopy # pymatgen + # pytorch-lightning # robocrys # scikit-learn # scipy # seekpath # shapely # spglib -packaging==23.1 - # via + # torchmetrics +nvidia-ml-py3==7.352.0 + # via chgnet +orjson==3.9.7 + # via maggma +packaging==23.2 + # via + # lightning-utilities # matplotlib + # mongomock # plotly # pytest + # pytorch-lightning palettable==3.3.3 # via pymatgen pandas==1.5.3 @@ -192,17 +314,21 @@ pandas==1.5.3 # matminer # mpcontribs-client # pymatgen +paramiko==3.3.1 + # via sshtunnel parso==0.8.3 # via jedi +phonopy==2.20.0 + # via matcalc pickleshare==0.7.5 # via ipython -pillow==10.0.0 +pillow==10.0.1 # via matplotlib pint==0.19.2 # via mpcontribs-client -platformdirs==3.10.0 +platformdirs==3.11.0 # via virtualenv -plotly==5.16.1 +plotly==5.17.0 # via # mpcontribs-client # pymatgen @@ -213,7 +339,9 @@ pre-commit==3.4.0 prompt-toolkit==3.0.39 # via ipython psutil==5.9.5 - # via custodian + # via + # custodian + # dgl pubchempy==1.0.4 # via robocrys pure-eval==0.2.2 @@ -227,10 +355,25 @@ pycodestyle==2.11.0 # via # flake8 # mp-api (pyproject.toml) -pydantic==1.10.12 +pycparser==2.21 + # via cffi +pydantic==2.4.2 # via # emmet-core + # fastapi # inflect + # maggma + # pydantic-settings +pydantic-core==2.10.1 + # via + # emmet-core + # pydantic +pydantic-settings==2.0.3 + # via + # emmet-core + # maggma +pydash==7.0.6 + # via maggma pyflakes==3.1.0 # via flake8 pygments==2.16.1 @@ -239,7 +382,10 @@ pyisemail==2.0.1 # via mpcontribs-client pymatgen==2023.9.10 # via + # chgnet # emmet-core + # matcalc + # matgl # matminer # mp-api # mp-api (pyproject.toml) @@ -253,9 +399,13 @@ pymatgen-analysis-diffusion==2023.8.15 # via emmet-core pymongo==4.5.0 # via + # maggma # matminer + # mongogrant # mpcontribs-client -pyparsing==3.0.9 +pynacl==1.5.0 + # via paramiko +pyparsing==3.1.1 # via matplotlib pytest==7.4.2 # via @@ -275,8 +425,13 @@ python-dateutil==2.8.2 # botocore # bravado # bravado-core + # maggma # matplotlib # pandas +python-dotenv==1.0.0 + # via pydantic-settings +pytorch-lightning==2.0.9.post0 + # via matgl pytz==2023.3.post1 # via # bravado-core @@ -285,9 +440,13 @@ pyyaml==6.0.1 # via # bravado # bravado-core + # phonopy # pre-commit # pybtex + # pytorch-lightning # swagger-spec-validator +pyzmq==24.0.1 + # via maggma referencing==0.30.2 # via # jsonschema @@ -296,7 +455,10 @@ requests==2.31.0 # via # bravado # bravado-core + # dgl + # fsspec # matminer + # mongogrant # mp-api # mp-api (pyproject.toml) # pymatgen @@ -309,23 +471,26 @@ rfc3987==1.3.8 # via jsonschema robocrys==0.2.8 # via emmet-core -rpds-py==0.10.2 +rpds-py==0.10.3 # via # jsonschema # referencing -ruamel-yaml==0.17.32 +ruamel-yaml==0.17.34 # via # custodian + # maggma # pymatgen # robocrys -ruamel-yaml-clib==0.2.7 +ruamel-yaml-clib==0.2.8 # via ruamel-yaml -s3transfer==0.6.2 +s3transfer==0.7.0 # via boto3 -scikit-learn==1.3.0 +scikit-learn==1.3.1 # via matminer -scipy==1.11.2 +scipy==1.11.3 # via + # ase + # dgl # pymatgen # robocrys # scikit-learn @@ -333,7 +498,9 @@ seekpath==2.1.0 # via emmet-core semantic-version==2.10.0 # via mpcontribs-client -sentry-sdk==1.30.0 +sentinels==1.0.0 + # via mongomock +sentry-sdk==1.31.0 # via custodian shapely==2.0.1 # via pymatgen-analysis-alloys @@ -351,14 +518,21 @@ six==1.16.0 # pybtex # python-dateutil # rfc3339-validator +sniffio==1.3.0 + # via anyio spglib==2.1.0 # via # emmet-core + # phonopy # pymatgen # robocrys # seekpath -stack-data==0.6.2 +sshtunnel==0.4.0 + # via maggma +stack-data==0.6.3 # via ipython +starlette==0.27.0 + # via fastapi swagger-spec-validator==3.0.3 # via # bravado-core @@ -367,6 +541,7 @@ sympy==1.12 # via # matminer # pymatgen + # torch tabulate==0.9.0 # via pymatgen tenacity==8.2.3 @@ -378,52 +553,81 @@ tomli==2.0.1 # coverage # mypy # pytest +torch==2.0.1 + # via + # chgnet + # matgl + # pytorch-lightning + # torchmetrics +torchmetrics==1.2.0 + # via pytorch-lightning tqdm==4.66.1 # via + # dgl + # maggma # matminer # mpcontribs-client # pymatgen -traitlets==5.9.0 + # pytorch-lightning +traitlets==5.11.2 # via # ipython # matplotlib-inline types-pkg-resources==0.1.3 # via mp-api (pyproject.toml) -types-requests==2.31.0.2 +types-python-dateutil==2.8.19.14 + # via arrow +types-requests==2.31.0.6 # via mp-api (pyproject.toml) types-urllib3==1.26.25.14 # via types-requests -typing-extensions==4.7.1 +typing-extensions==4.8.0 # via + # aioitertools # bravado # emmet-core - # filelock + # fastapi # inflect # ipython + # lightning-utilities # mp-api # mp-api (pyproject.toml) # mypy # pydantic + # pydantic-core + # pydash + # pytorch-lightning + # starlette # swagger-spec-validator + # torch + # uvicorn ujson==5.8.0 # via mpcontribs-client uncertainties==3.1.7 # via pymatgen uri-template==1.3.0 # via jsonschema -urllib3==1.26.16 +urllib3==1.26.17 # via # botocore # requests # sentry-sdk +uvicorn==0.23.2 + # via maggma virtualenv==20.24.5 # via pre-commit -wcwidth==0.2.6 +wcwidth==0.2.8 # via prompt-toolkit webcolors==1.13 # via jsonschema -zipp==3.16.2 - # via importlib-resources +werkzeug==3.0.0 + # via flask +yarl==1.9.2 + # via aiohttp +zipp==3.17.0 + # via + # importlib-metadata + # importlib-resources # The following packages are considered to be unsafe in a requirements file: # setuptools