diff --git a/requirements/requirements-ubuntu-latest_py3.11.txt b/requirements/requirements-ubuntu-latest_py3.11.txt index e35945bd7..f5519ba17 100644 --- a/requirements/requirements-ubuntu-latest_py3.11.txt +++ b/requirements/requirements-ubuntu-latest_py3.11.txt @@ -17,55 +17,57 @@ bcrypt==4.3.0 # via paramiko bibtexparser==1.4.3 # via pymatgen -boto3==1.38.37 +boto3==1.40.29 # via maggma -botocore==1.38.37 +botocore==1.40.29 # via # boto3 # s3transfer -certifi==2025.6.15 +certifi==2025.8.3 # via requests -cffi==1.17.1 +cffi==2.0.0 # via # cryptography # pynacl -charset-normalizer==3.4.2 +charset-normalizer==3.4.3 # via requests -contourpy==1.3.2 +contourpy==1.3.3 # via matplotlib -cryptography==45.0.4 +cryptography==45.0.7 # via paramiko cycler==0.12.1 # via matplotlib -dnspython==2.7.0 +dnspython==2.8.0 # via # maggma # pymongo -emmet-core==0.84.8 +emmet-core==0.84.10rc2 # via mp-api (pyproject.toml) -fonttools==4.58.4 +fonttools==4.59.2 # via matplotlib idna==3.10 # via requests +invoke==2.2.0 + # via paramiko jmespath==1.0.1 # via # boto3 # botocore -joblib==1.5.1 +joblib==1.5.2 # via pymatgen jsonlines==4.0.0 # via maggma -jsonschema==4.24.0 +jsonschema==4.25.1 # via maggma -jsonschema-specifications==2025.4.1 +jsonschema-specifications==2025.9.1 # via jsonschema -kiwisolver==1.4.8 +kiwisolver==1.4.9 # via matplotlib -latexcodec==3.0.0 +latexcodec==3.0.1 # via pybtex -maggma==0.71.5 +maggma==0.72.0 # via mp-api (pyproject.toml) -matplotlib==3.10.3 +matplotlib==3.10.6 # via pymatgen mongomock==4.3.0 # via maggma @@ -81,11 +83,11 @@ msgpack==1.1.1 # via # maggma # mp-api (pyproject.toml) -narwhals==1.43.0 +narwhals==2.4.0 # via plotly networkx==3.5 # via pymatgen -numpy==2.3.0 +numpy==2.3.3 # via # contourpy # maggma @@ -93,9 +95,10 @@ numpy==2.3.0 # monty # pandas # pymatgen + # pymatgen-io-validation # scipy # spglib -orjson==3.10.18 +orjson==3.11.3 # via # maggma # pymatgen @@ -106,40 +109,45 @@ packaging==25.0 # plotly palettable==3.3.3 # via pymatgen -pandas==2.3.0 +pandas==2.3.2 # via # maggma # pymatgen -paramiko==3.5.1 +paramiko==4.0.0 # via sshtunnel -pillow==11.2.1 +pillow==11.3.0 # via matplotlib -plotly==6.1.2 +plotly==6.3.0 # via pymatgen -pybtex==0.24.0 +pybtex==0.25.1 # via emmet-core -pycparser==2.22 +pycparser==2.23 # via cffi pydantic==2.11.7 # via # emmet-core # maggma # pydantic-settings + # pymatgen-io-validation pydantic-core==2.33.2 # via pydantic -pydantic-settings==2.9.1 +pydantic-settings==2.10.1 # via # emmet-core # maggma + # pymatgen-io-validation pydash==8.0.5 # via maggma pymatgen==2025.6.14 # via # emmet-core # mp-api (pyproject.toml) + # pymatgen-io-validation +pymatgen-io-validation==0.1.1 + # via emmet-core pymongo==4.10.1 # via maggma -pynacl==1.5.0 +pynacl==1.6.0 # via paramiko pyparsing==3.2.3 # via @@ -151,7 +159,7 @@ python-dateutil==2.9.0.post0 # maggma # matplotlib # pandas -python-dotenv==1.1.0 +python-dotenv==1.1.1 # via pydantic-settings pytz==2025.2 # via @@ -159,38 +167,37 @@ pytz==2025.2 # pandas pyyaml==6.0.2 # via pybtex -pyzmq==27.0.0 +pyzmq==27.1.0 # via maggma referencing==0.36.2 # via # jsonschema # jsonschema-specifications -requests==2.32.4 +requests==2.32.5 # via # mp-api (pyproject.toml) # pymatgen -rpds-py==0.25.1 + # pymatgen-io-validation +rpds-py==0.27.1 # via # jsonschema # referencing -ruamel-yaml==0.18.14 +ruamel-yaml==0.18.15 # via # maggma # monty # pymatgen ruamel-yaml-clib==0.2.12 # via ruamel-yaml -s3transfer==0.13.0 +s3transfer==0.14.0 # via boto3 -scipy==1.15.3 +scipy==1.16.2 # via pymatgen -sentinels==1.0.0 +sentinels==1.1.1 # via mongomock six==1.17.0 - # via - # pybtex - # python-dateutil -smart-open==7.1.0 + # via python-dateutil +smart-open==7.3.1 # via mp-api (pyproject.toml) spglib==2.6.0 # via pymatgen @@ -204,7 +211,7 @@ tqdm==4.67.1 # via # maggma # pymatgen -typing-extensions==4.14.0 +typing-extensions==4.15.0 # via # emmet-core # mp-api (pyproject.toml) @@ -222,11 +229,11 @@ tzdata==2025.2 # via pandas uncertainties==3.2.3 # via pymatgen -urllib3==2.4.0 +urllib3==2.5.0 # via # botocore # requests -wrapt==1.17.2 +wrapt==1.17.3 # via smart-open # The following packages are considered to be unsafe in a requirements file: diff --git a/requirements/requirements-ubuntu-latest_py3.11_extras.txt b/requirements/requirements-ubuntu-latest_py3.11_extras.txt index f1584c710..7b2a2d2cd 100644 --- a/requirements/requirements-ubuntu-latest_py3.11_extras.txt +++ b/requirements/requirements-ubuntu-latest_py3.11_extras.txt @@ -12,7 +12,7 @@ annotated-types==0.7.0 # via pydantic arrow==1.3.0 # via isoduration -ase==3.25.0 +ase==3.26.0 # via pymatgen-analysis-diffusion asttokens==3.0.0 # via stack-data @@ -29,11 +29,11 @@ bibtexparser==1.4.3 # via pymatgen boltons==25.0.0 # via mpcontribs-client -boto3==1.38.37 +boto3==1.40.29 # via # maggma # mp-api (pyproject.toml) -botocore==1.38.37 +botocore==1.40.29 # via # boto3 # s3transfer @@ -41,50 +41,50 @@ bravado==12.0.1 # via mpcontribs-client bravado-core==6.1.1 # via bravado -cachetools==6.1.0 +cachetools==6.2.0 # via mpcontribs-client -certifi==2025.6.15 +certifi==2025.8.3 # via requests -cffi==1.17.1 +cffi==2.0.0 # via # cryptography # pynacl cfgv==3.4.0 # via pre-commit -charset-normalizer==3.4.2 +charset-normalizer==3.4.3 # via requests -contourpy==1.3.2 +contourpy==1.3.3 # via matplotlib -coverage[toml]==7.9.1 +coverage[toml]==7.10.6 # via pytest-cov -cryptography==45.0.4 +cryptography==45.0.7 # via paramiko -custodian==2025.5.12 +custodian==2025.8.13 # via mp-api (pyproject.toml) cycler==0.12.1 # via matplotlib decorator==5.2.1 # via ipython -distlib==0.3.9 +distlib==0.4.0 # via virtualenv -dnspython==2.7.0 +dnspython==2.8.0 # via # maggma # pyisemail # pymongo docutils==0.21.2 # via sphinx -emmet-core[all]==0.84.8 +emmet-core[all]==0.84.10rc2 # via mp-api (pyproject.toml) -executing==2.2.0 +executing==2.2.1 # via stack-data -filelock==3.18.0 +filelock==3.19.1 # via # mdanalysis # virtualenv filetype==1.2.0 # via mpcontribs-client -flake8==7.2.0 +flake8==7.3.0 # via mp-api (pyproject.toml) flatten-dict==0.4.2 # via mpcontribs-client @@ -92,13 +92,13 @@ flexcache==0.3 # via pint flexparser==0.4 # via pint -fonttools==4.58.4 +fonttools==4.59.2 # via matplotlib fqdn==1.5.1 # via jsonschema griddataformats==1.0.2 # via mdanalysis -identify==2.6.12 +identify==2.6.14 # via pre-commit idna==3.10 # via @@ -114,7 +114,9 @@ inflect==7.5.0 # via robocrys iniconfig==2.1.0 # via pytest -ipython==9.3.0 +invoke==2.2.0 + # via paramiko +ipython==9.5.0 # via mpcontribs-client ipython-pygments-lexers==1.1.1 # via ipython @@ -128,7 +130,7 @@ jmespath==1.0.1 # via # boto3 # botocore -joblib==1.5.1 +joblib==1.5.2 # via # mdanalysis # pymatgen @@ -142,26 +144,28 @@ jsonpointer==3.0.0 # via jsonschema jsonref==1.1.0 # via bravado-core -jsonschema[format-nongpl]==4.24.0 +jsonschema[format-nongpl]==4.25.1 # via # bravado-core # maggma # swagger-spec-validator -jsonschema-specifications==2025.4.1 +jsonschema-specifications==2025.9.1 # via jsonschema -kiwisolver==1.4.8 +kiwisolver==1.4.9 # via matplotlib -latexcodec==3.0.0 +lark==1.2.2 + # via rfc3987-syntax +latexcodec==3.0.1 # via pybtex lazy-loader==0.4 # via scikit-image -maggma==0.71.5 +maggma==0.72.0 # via mp-api (pyproject.toml) markupsafe==3.0.2 # via jinja2 matminer==0.9.3 # via robocrys -matplotlib==3.10.3 +matplotlib==3.10.6 # via # ase # mdanalysis @@ -194,11 +198,11 @@ monty==2025.3.3 # mp-api (pyproject.toml) # pymatgen # robocrys -more-itertools==10.7.0 +more-itertools==10.8.0 # via inflect mp-pyrho==0.4.5 # via pymatgen-analysis-defects -mpcontribs-client==5.10.2 +mpcontribs-client==5.10.4 # via mp-api (pyproject.toml) mpmath==1.3.0 # via sympy @@ -211,13 +215,13 @@ msgpack==1.1.1 # maggma # mmtf-python # mp-api (pyproject.toml) -mypy==1.16.1 +mypy==1.18.1 # via mp-api (pyproject.toml) mypy-extensions==1.1.0 # via # mp-api (pyproject.toml) # mypy -narwhals==1.43.0 +narwhals==2.4.0 # via plotly networkx==3.5 # via @@ -244,6 +248,7 @@ numpy==1.26.4 # pymatgen # pymatgen-analysis-defects # pymatgen-analysis-diffusion + # pymatgen-io-validation # rdkit # robocrys # scikit-image @@ -257,7 +262,7 @@ numpy==1.26.4 # statsmodels # tidynamics # tifffile -orjson==3.10.18 +orjson==3.11.3 # via # maggma # pymatgen @@ -274,7 +279,7 @@ packaging==25.0 # statsmodels palettable==3.3.3 # via pymatgen -pandas==2.3.0 +pandas==2.3.2 # via # maggma # matminer @@ -283,9 +288,9 @@ pandas==2.3.0 # seaborn # solvation-analysis # statsmodels -paramiko==3.5.1 +paramiko==4.0.0 # via sshtunnel -parso==0.8.4 +parso==0.8.5 # via jedi pathspec==0.12.1 # via mypy @@ -293,19 +298,19 @@ patsy==1.0.1 # via statsmodels pexpect==4.9.0 # via ipython -pillow==11.2.1 +pillow==11.3.0 # via # imageio # matplotlib # rdkit # scikit-image -pint==0.24.4 +pint==0.25 # via mpcontribs-client -platformdirs==4.3.8 +platformdirs==4.4.0 # via # pint # virtualenv -plotly==6.1.2 +plotly==6.3.0 # via # mpcontribs-client # pymatgen @@ -314,46 +319,48 @@ pluggy==1.6.0 # via # pytest # pytest-cov -pre-commit==4.2.0 +pre-commit==4.3.0 # via mp-api (pyproject.toml) -prompt-toolkit==3.0.51 +prompt-toolkit==3.0.52 # via ipython psutil==7.0.0 # via custodian ptyprocess==0.7.0 # via pexpect -pubchempy==1.0.4 +pubchempy==1.0.5 # via robocrys pure-eval==0.2.3 # via stack-data -pyarrow==20.0.0 +pyarrow==21.0.0 # via emmet-core -pybtex==0.24.0 +pybtex==0.25.1 # via # emmet-core # robocrys -pycodestyle==2.13.0 +pycodestyle==2.14.0 # via # flake8 # mp-api (pyproject.toml) -pycparser==2.22 +pycparser==2.23 # via cffi pydantic==2.11.7 # via # emmet-core # maggma # pydantic-settings + # pymatgen-io-validation pydantic-core==2.33.2 # via pydantic -pydantic-settings==2.9.1 +pydantic-settings==2.10.1 # via # emmet-core # maggma + # pymatgen-io-validation pydash==8.0.5 # via maggma -pyflakes==3.3.2 +pyflakes==3.4.0 # via flake8 -pygments==2.19.1 +pygments==2.19.2 # via # ipython # ipython-pygments-lexers @@ -371,36 +378,39 @@ pymatgen==2025.6.14 # pymatgen-analysis-alloys # pymatgen-analysis-defects # pymatgen-analysis-diffusion + # pymatgen-io-validation # robocrys -pymatgen-analysis-alloys==0.0.7 +pymatgen-analysis-alloys==0.0.8 # via emmet-core pymatgen-analysis-defects==2025.1.18 # via emmet-core pymatgen-analysis-diffusion==2024.7.15 # via emmet-core +pymatgen-io-validation==0.1.1 + # via emmet-core pymongo==4.10.1 # via # maggma # matminer # mpcontribs-client -pynacl==1.5.0 +pynacl==1.6.0 # via paramiko pyparsing==3.2.3 # via # bibtexparser # matplotlib -pytest==8.4.0 +pytest==8.4.2 # via # mp-api (pyproject.toml) # pytest-asyncio # pytest-cov # pytest-mock # solvation-analysis -pytest-asyncio==1.0.0 +pytest-asyncio==1.1.0 # via mp-api (pyproject.toml) -pytest-cov==6.2.1 +pytest-cov==7.0.0 # via mp-api (pyproject.toml) -pytest-mock==3.14.1 +pytest-mock==3.15.0 # via mp-api (pyproject.toml) python-dateutil==2.9.0.post0 # via @@ -411,7 +421,7 @@ python-dateutil==2.9.0.post0 # maggma # matplotlib # pandas -python-dotenv==1.1.0 +python-dotenv==1.1.1 # via pydantic-settings pytz==2025.2 # via @@ -425,21 +435,22 @@ pyyaml==6.0.2 # pre-commit # pybtex # swagger-spec-validator -pyzmq==27.0.0 +pyzmq==27.1.0 # via maggma -rdkit==2025.3.3 +rdkit==2025.3.6 # via solvation-analysis referencing==0.36.2 # via # jsonschema # jsonschema-specifications -requests==2.32.4 +requests==2.32.5 # via # bravado # bravado-core # matminer # mp-api (pyproject.toml) # pymatgen + # pymatgen-io-validation # requests-futures # sphinx requests-futures==1.0.2 @@ -448,15 +459,17 @@ rfc3339-validator==0.1.4 # via jsonschema rfc3986-validator==0.1.1 # via jsonschema +rfc3987-syntax==1.1.0 + # via jsonschema robocrys==0.2.11 # via emmet-core roman-numerals-py==3.1.0 # via sphinx -rpds-py==0.25.1 +rpds-py==0.27.1 # via # jsonschema # referencing -ruamel-yaml==0.18.14 +ruamel-yaml==0.18.15 # via # custodian # maggma @@ -465,13 +478,13 @@ ruamel-yaml==0.18.14 # robocrys ruamel-yaml-clib==0.2.12 # via ruamel-yaml -s3transfer==0.13.0 +s3transfer==0.14.0 # via boto3 scikit-image==0.25.2 # via pymatgen-analysis-defects -scikit-learn==1.7.0 +scikit-learn==1.7.2 # via matminer -scipy==1.15.3 +scipy==1.16.2 # via # ase # griddataformats @@ -488,7 +501,7 @@ seekpath==2.1.0 # via emmet-core semantic-version==2.10.0 # via mpcontribs-client -sentinels==1.0.0 +sentinels==1.1.1 # via mongomock shapely==2.1.1 # via pymatgen-analysis-alloys @@ -501,10 +514,9 @@ six==1.17.0 # bravado # bravado-core # flatten-dict - # pybtex # python-dateutil # rfc3339-validator -smart-open==7.1.0 +smart-open==7.3.1 # via mp-api (pyproject.toml) snowballstemmer==3.0.1 # via sphinx @@ -533,7 +545,7 @@ sshtunnel==0.4.0 # via maggma stack-data==0.6.3 # via ipython -statsmodels==0.14.4 +statsmodels==0.14.5 # via solvation-analysis swagger-spec-validator==3.0.4 # via @@ -551,7 +563,7 @@ threadpoolctl==3.6.0 # scikit-learn tidynamics==1.1.2 # via transport-analysis -tifffile==2025.6.11 +tifffile==2025.9.9 # via scikit-image tqdm==4.67.1 # via @@ -566,15 +578,15 @@ traitlets==5.14.3 # matplotlib-inline transport-analysis==0.1.2 # via emmet-core -typeguard==4.4.3 +typeguard==4.4.4 # via inflect -types-python-dateutil==2.9.0.20250516 +types-python-dateutil==2.9.0.20250822 # via arrow -types-requests==2.32.4.20250611 +types-requests==2.32.4.20250809 # via mp-api (pyproject.toml) -types-setuptools==80.9.0.20250529 +types-setuptools==80.9.0.20250822 # via mp-api (pyproject.toml) -typing-extensions==4.14.0 +typing-extensions==4.15.0 # via # bravado # emmet-core @@ -598,24 +610,24 @@ typing-inspection==0.4.1 # pydantic-settings tzdata==2025.2 # via pandas -ujson==5.10.0 +ujson==5.11.0 # via mpcontribs-client uncertainties==3.2.3 # via pymatgen uri-template==1.3.0 # via jsonschema -urllib3==2.4.0 +urllib3==2.5.0 # via # botocore # requests # types-requests -virtualenv==20.31.2 +virtualenv==20.34.0 # via pre-commit wcwidth==0.2.13 # via prompt-toolkit webcolors==24.11.1 # via jsonschema -wrapt==1.17.2 +wrapt==1.17.3 # via smart-open # The following packages are considered to be unsafe in a requirements file: diff --git a/requirements/requirements-ubuntu-latest_py3.12.txt b/requirements/requirements-ubuntu-latest_py3.12.txt index 8de2cc856..5668df40c 100644 --- a/requirements/requirements-ubuntu-latest_py3.12.txt +++ b/requirements/requirements-ubuntu-latest_py3.12.txt @@ -17,55 +17,57 @@ bcrypt==4.3.0 # via paramiko bibtexparser==1.4.3 # via pymatgen -boto3==1.38.37 +boto3==1.40.29 # via maggma -botocore==1.38.37 +botocore==1.40.29 # via # boto3 # s3transfer -certifi==2025.6.15 +certifi==2025.8.3 # via requests -cffi==1.17.1 +cffi==2.0.0 # via # cryptography # pynacl -charset-normalizer==3.4.2 +charset-normalizer==3.4.3 # via requests -contourpy==1.3.2 +contourpy==1.3.3 # via matplotlib -cryptography==45.0.4 +cryptography==45.0.7 # via paramiko cycler==0.12.1 # via matplotlib -dnspython==2.7.0 +dnspython==2.8.0 # via # maggma # pymongo -emmet-core==0.84.8 +emmet-core==0.84.10rc2 # via mp-api (pyproject.toml) -fonttools==4.58.4 +fonttools==4.59.2 # via matplotlib idna==3.10 # via requests +invoke==2.2.0 + # via paramiko jmespath==1.0.1 # via # boto3 # botocore -joblib==1.5.1 +joblib==1.5.2 # via pymatgen jsonlines==4.0.0 # via maggma -jsonschema==4.24.0 +jsonschema==4.25.1 # via maggma -jsonschema-specifications==2025.4.1 +jsonschema-specifications==2025.9.1 # via jsonschema -kiwisolver==1.4.8 +kiwisolver==1.4.9 # via matplotlib -latexcodec==3.0.0 +latexcodec==3.0.1 # via pybtex -maggma==0.71.5 +maggma==0.72.0 # via mp-api (pyproject.toml) -matplotlib==3.10.3 +matplotlib==3.10.6 # via pymatgen mongomock==4.3.0 # via maggma @@ -81,11 +83,11 @@ msgpack==1.1.1 # via # maggma # mp-api (pyproject.toml) -narwhals==1.43.0 +narwhals==2.4.0 # via plotly networkx==3.5 # via pymatgen -numpy==2.3.0 +numpy==2.3.3 # via # contourpy # maggma @@ -93,9 +95,10 @@ numpy==2.3.0 # monty # pandas # pymatgen + # pymatgen-io-validation # scipy # spglib -orjson==3.10.18 +orjson==3.11.3 # via # maggma # pymatgen @@ -106,40 +109,45 @@ packaging==25.0 # plotly palettable==3.3.3 # via pymatgen -pandas==2.3.0 +pandas==2.3.2 # via # maggma # pymatgen -paramiko==3.5.1 +paramiko==4.0.0 # via sshtunnel -pillow==11.2.1 +pillow==11.3.0 # via matplotlib -plotly==6.1.2 +plotly==6.3.0 # via pymatgen -pybtex==0.24.0 +pybtex==0.25.1 # via emmet-core -pycparser==2.22 +pycparser==2.23 # via cffi pydantic==2.11.7 # via # emmet-core # maggma # pydantic-settings + # pymatgen-io-validation pydantic-core==2.33.2 # via pydantic -pydantic-settings==2.9.1 +pydantic-settings==2.10.1 # via # emmet-core # maggma + # pymatgen-io-validation pydash==8.0.5 # via maggma pymatgen==2025.6.14 # via # emmet-core # mp-api (pyproject.toml) + # pymatgen-io-validation +pymatgen-io-validation==0.1.1 + # via emmet-core pymongo==4.10.1 # via maggma -pynacl==1.5.0 +pynacl==1.6.0 # via paramiko pyparsing==3.2.3 # via @@ -151,7 +159,7 @@ python-dateutil==2.9.0.post0 # maggma # matplotlib # pandas -python-dotenv==1.1.0 +python-dotenv==1.1.1 # via pydantic-settings pytz==2025.2 # via @@ -159,38 +167,37 @@ pytz==2025.2 # pandas pyyaml==6.0.2 # via pybtex -pyzmq==27.0.0 +pyzmq==27.1.0 # via maggma referencing==0.36.2 # via # jsonschema # jsonschema-specifications -requests==2.32.4 +requests==2.32.5 # via # mp-api (pyproject.toml) # pymatgen -rpds-py==0.25.1 + # pymatgen-io-validation +rpds-py==0.27.1 # via # jsonschema # referencing -ruamel-yaml==0.18.14 +ruamel-yaml==0.18.15 # via # maggma # monty # pymatgen ruamel-yaml-clib==0.2.12 # via ruamel-yaml -s3transfer==0.13.0 +s3transfer==0.14.0 # via boto3 -scipy==1.15.3 +scipy==1.16.2 # via pymatgen -sentinels==1.0.0 +sentinels==1.1.1 # via mongomock six==1.17.0 - # via - # pybtex - # python-dateutil -smart-open==7.1.0 + # via python-dateutil +smart-open==7.3.1 # via mp-api (pyproject.toml) spglib==2.6.0 # via pymatgen @@ -204,7 +211,7 @@ tqdm==4.67.1 # via # maggma # pymatgen -typing-extensions==4.14.0 +typing-extensions==4.15.0 # via # emmet-core # mp-api (pyproject.toml) @@ -222,11 +229,11 @@ tzdata==2025.2 # via pandas uncertainties==3.2.3 # via pymatgen -urllib3==2.4.0 +urllib3==2.5.0 # via # botocore # requests -wrapt==1.17.2 +wrapt==1.17.3 # via smart-open # The following packages are considered to be unsafe in a requirements file: diff --git a/requirements/requirements-ubuntu-latest_py3.12_extras.txt b/requirements/requirements-ubuntu-latest_py3.12_extras.txt index bf6951ce0..3770d3d18 100644 --- a/requirements/requirements-ubuntu-latest_py3.12_extras.txt +++ b/requirements/requirements-ubuntu-latest_py3.12_extras.txt @@ -12,7 +12,7 @@ annotated-types==0.7.0 # via pydantic arrow==1.3.0 # via isoduration -ase==3.25.0 +ase==3.26.0 # via pymatgen-analysis-diffusion asttokens==3.0.0 # via stack-data @@ -29,11 +29,11 @@ bibtexparser==1.4.3 # via pymatgen boltons==25.0.0 # via mpcontribs-client -boto3==1.38.37 +boto3==1.40.29 # via # maggma # mp-api (pyproject.toml) -botocore==1.38.37 +botocore==1.40.29 # via # boto3 # s3transfer @@ -41,50 +41,50 @@ bravado==12.0.1 # via mpcontribs-client bravado-core==6.1.1 # via bravado -cachetools==6.1.0 +cachetools==6.2.0 # via mpcontribs-client -certifi==2025.6.15 +certifi==2025.8.3 # via requests -cffi==1.17.1 +cffi==2.0.0 # via # cryptography # pynacl cfgv==3.4.0 # via pre-commit -charset-normalizer==3.4.2 +charset-normalizer==3.4.3 # via requests -contourpy==1.3.2 +contourpy==1.3.3 # via matplotlib -coverage[toml]==7.9.1 +coverage[toml]==7.10.6 # via pytest-cov -cryptography==45.0.4 +cryptography==45.0.7 # via paramiko -custodian==2025.5.12 +custodian==2025.8.13 # via mp-api (pyproject.toml) cycler==0.12.1 # via matplotlib decorator==5.2.1 # via ipython -distlib==0.3.9 +distlib==0.4.0 # via virtualenv -dnspython==2.7.0 +dnspython==2.8.0 # via # maggma # pyisemail # pymongo docutils==0.21.2 # via sphinx -emmet-core[all]==0.84.8 +emmet-core[all]==0.84.10rc2 # via mp-api (pyproject.toml) -executing==2.2.0 +executing==2.2.1 # via stack-data -filelock==3.18.0 +filelock==3.19.1 # via # mdanalysis # virtualenv filetype==1.2.0 # via mpcontribs-client -flake8==7.2.0 +flake8==7.3.0 # via mp-api (pyproject.toml) flatten-dict==0.4.2 # via mpcontribs-client @@ -92,13 +92,13 @@ flexcache==0.3 # via pint flexparser==0.4 # via pint -fonttools==4.58.4 +fonttools==4.59.2 # via matplotlib fqdn==1.5.1 # via jsonschema griddataformats==1.0.2 # via mdanalysis -identify==2.6.12 +identify==2.6.14 # via pre-commit idna==3.10 # via @@ -114,7 +114,9 @@ inflect==7.5.0 # via robocrys iniconfig==2.1.0 # via pytest -ipython==9.3.0 +invoke==2.2.0 + # via paramiko +ipython==9.5.0 # via mpcontribs-client ipython-pygments-lexers==1.1.1 # via ipython @@ -128,7 +130,7 @@ jmespath==1.0.1 # via # boto3 # botocore -joblib==1.5.1 +joblib==1.5.2 # via # mdanalysis # pymatgen @@ -142,26 +144,28 @@ jsonpointer==3.0.0 # via jsonschema jsonref==1.1.0 # via bravado-core -jsonschema[format-nongpl]==4.24.0 +jsonschema[format-nongpl]==4.25.1 # via # bravado-core # maggma # swagger-spec-validator -jsonschema-specifications==2025.4.1 +jsonschema-specifications==2025.9.1 # via jsonschema -kiwisolver==1.4.8 +kiwisolver==1.4.9 # via matplotlib -latexcodec==3.0.0 +lark==1.2.2 + # via rfc3987-syntax +latexcodec==3.0.1 # via pybtex lazy-loader==0.4 # via scikit-image -maggma==0.71.5 +maggma==0.72.0 # via mp-api (pyproject.toml) markupsafe==3.0.2 # via jinja2 matminer==0.9.3 # via robocrys -matplotlib==3.10.3 +matplotlib==3.10.6 # via # ase # mdanalysis @@ -194,11 +198,11 @@ monty==2025.3.3 # mp-api (pyproject.toml) # pymatgen # robocrys -more-itertools==10.7.0 +more-itertools==10.8.0 # via inflect mp-pyrho==0.4.5 # via pymatgen-analysis-defects -mpcontribs-client==5.10.2 +mpcontribs-client==5.10.4 # via mp-api (pyproject.toml) mpmath==1.3.0 # via sympy @@ -211,13 +215,13 @@ msgpack==1.1.1 # maggma # mmtf-python # mp-api (pyproject.toml) -mypy==1.16.1 +mypy==1.18.1 # via mp-api (pyproject.toml) mypy-extensions==1.1.0 # via # mp-api (pyproject.toml) # mypy -narwhals==1.43.0 +narwhals==2.4.0 # via plotly networkx==3.5 # via @@ -244,6 +248,7 @@ numpy==1.26.4 # pymatgen # pymatgen-analysis-defects # pymatgen-analysis-diffusion + # pymatgen-io-validation # rdkit # robocrys # scikit-image @@ -257,7 +262,7 @@ numpy==1.26.4 # statsmodels # tidynamics # tifffile -orjson==3.10.18 +orjson==3.11.3 # via # maggma # pymatgen @@ -274,7 +279,7 @@ packaging==25.0 # statsmodels palettable==3.3.3 # via pymatgen -pandas==2.3.0 +pandas==2.3.2 # via # maggma # matminer @@ -283,9 +288,9 @@ pandas==2.3.0 # seaborn # solvation-analysis # statsmodels -paramiko==3.5.1 +paramiko==4.0.0 # via sshtunnel -parso==0.8.4 +parso==0.8.5 # via jedi pathspec==0.12.1 # via mypy @@ -293,19 +298,19 @@ patsy==1.0.1 # via statsmodels pexpect==4.9.0 # via ipython -pillow==11.2.1 +pillow==11.3.0 # via # imageio # matplotlib # rdkit # scikit-image -pint==0.24.4 +pint==0.25 # via mpcontribs-client -platformdirs==4.3.8 +platformdirs==4.4.0 # via # pint # virtualenv -plotly==6.1.2 +plotly==6.3.0 # via # mpcontribs-client # pymatgen @@ -314,46 +319,48 @@ pluggy==1.6.0 # via # pytest # pytest-cov -pre-commit==4.2.0 +pre-commit==4.3.0 # via mp-api (pyproject.toml) -prompt-toolkit==3.0.51 +prompt-toolkit==3.0.52 # via ipython psutil==7.0.0 # via custodian ptyprocess==0.7.0 # via pexpect -pubchempy==1.0.4 +pubchempy==1.0.5 # via robocrys pure-eval==0.2.3 # via stack-data -pyarrow==20.0.0 +pyarrow==21.0.0 # via emmet-core -pybtex==0.24.0 +pybtex==0.25.1 # via # emmet-core # robocrys -pycodestyle==2.13.0 +pycodestyle==2.14.0 # via # flake8 # mp-api (pyproject.toml) -pycparser==2.22 +pycparser==2.23 # via cffi pydantic==2.11.7 # via # emmet-core # maggma # pydantic-settings + # pymatgen-io-validation pydantic-core==2.33.2 # via pydantic -pydantic-settings==2.9.1 +pydantic-settings==2.10.1 # via # emmet-core # maggma + # pymatgen-io-validation pydash==8.0.5 # via maggma -pyflakes==3.3.2 +pyflakes==3.4.0 # via flake8 -pygments==2.19.1 +pygments==2.19.2 # via # ipython # ipython-pygments-lexers @@ -371,36 +378,39 @@ pymatgen==2025.6.14 # pymatgen-analysis-alloys # pymatgen-analysis-defects # pymatgen-analysis-diffusion + # pymatgen-io-validation # robocrys -pymatgen-analysis-alloys==0.0.7 +pymatgen-analysis-alloys==0.0.8 # via emmet-core pymatgen-analysis-defects==2025.1.18 # via emmet-core pymatgen-analysis-diffusion==2024.7.15 # via emmet-core +pymatgen-io-validation==0.1.1 + # via emmet-core pymongo==4.10.1 # via # maggma # matminer # mpcontribs-client -pynacl==1.5.0 +pynacl==1.6.0 # via paramiko pyparsing==3.2.3 # via # bibtexparser # matplotlib -pytest==8.4.0 +pytest==8.4.2 # via # mp-api (pyproject.toml) # pytest-asyncio # pytest-cov # pytest-mock # solvation-analysis -pytest-asyncio==1.0.0 +pytest-asyncio==1.1.0 # via mp-api (pyproject.toml) -pytest-cov==6.2.1 +pytest-cov==7.0.0 # via mp-api (pyproject.toml) -pytest-mock==3.14.1 +pytest-mock==3.15.0 # via mp-api (pyproject.toml) python-dateutil==2.9.0.post0 # via @@ -411,7 +421,7 @@ python-dateutil==2.9.0.post0 # maggma # matplotlib # pandas -python-dotenv==1.1.0 +python-dotenv==1.1.1 # via pydantic-settings pytz==2025.2 # via @@ -425,21 +435,22 @@ pyyaml==6.0.2 # pre-commit # pybtex # swagger-spec-validator -pyzmq==27.0.0 +pyzmq==27.1.0 # via maggma -rdkit==2025.3.3 +rdkit==2025.3.6 # via solvation-analysis referencing==0.36.2 # via # jsonschema # jsonschema-specifications -requests==2.32.4 +requests==2.32.5 # via # bravado # bravado-core # matminer # mp-api (pyproject.toml) # pymatgen + # pymatgen-io-validation # requests-futures # sphinx requests-futures==1.0.2 @@ -448,15 +459,17 @@ rfc3339-validator==0.1.4 # via jsonschema rfc3986-validator==0.1.1 # via jsonschema +rfc3987-syntax==1.1.0 + # via jsonschema robocrys==0.2.11 # via emmet-core roman-numerals-py==3.1.0 # via sphinx -rpds-py==0.25.1 +rpds-py==0.27.1 # via # jsonschema # referencing -ruamel-yaml==0.18.14 +ruamel-yaml==0.18.15 # via # custodian # maggma @@ -465,13 +478,13 @@ ruamel-yaml==0.18.14 # robocrys ruamel-yaml-clib==0.2.12 # via ruamel-yaml -s3transfer==0.13.0 +s3transfer==0.14.0 # via boto3 scikit-image==0.25.2 # via pymatgen-analysis-defects -scikit-learn==1.7.0 +scikit-learn==1.7.2 # via matminer -scipy==1.15.3 +scipy==1.16.2 # via # ase # griddataformats @@ -488,7 +501,7 @@ seekpath==2.1.0 # via emmet-core semantic-version==2.10.0 # via mpcontribs-client -sentinels==1.0.0 +sentinels==1.1.1 # via mongomock shapely==2.1.1 # via pymatgen-analysis-alloys @@ -501,10 +514,9 @@ six==1.17.0 # bravado # bravado-core # flatten-dict - # pybtex # python-dateutil # rfc3339-validator -smart-open==7.1.0 +smart-open==7.3.1 # via mp-api (pyproject.toml) snowballstemmer==3.0.1 # via sphinx @@ -533,7 +545,7 @@ sshtunnel==0.4.0 # via maggma stack-data==0.6.3 # via ipython -statsmodels==0.14.4 +statsmodels==0.14.5 # via solvation-analysis swagger-spec-validator==3.0.4 # via @@ -551,7 +563,7 @@ threadpoolctl==3.6.0 # scikit-learn tidynamics==1.1.2 # via transport-analysis -tifffile==2025.6.11 +tifffile==2025.9.9 # via scikit-image tqdm==4.67.1 # via @@ -566,15 +578,15 @@ traitlets==5.14.3 # matplotlib-inline transport-analysis==0.1.2 # via emmet-core -typeguard==4.4.3 +typeguard==4.4.4 # via inflect -types-python-dateutil==2.9.0.20250516 +types-python-dateutil==2.9.0.20250822 # via arrow -types-requests==2.32.4.20250611 +types-requests==2.32.4.20250809 # via mp-api (pyproject.toml) -types-setuptools==80.9.0.20250529 +types-setuptools==80.9.0.20250822 # via mp-api (pyproject.toml) -typing-extensions==4.14.0 +typing-extensions==4.15.0 # via # bravado # emmet-core @@ -597,24 +609,24 @@ typing-inspection==0.4.1 # pydantic-settings tzdata==2025.2 # via pandas -ujson==5.10.0 +ujson==5.11.0 # via mpcontribs-client uncertainties==3.2.3 # via pymatgen uri-template==1.3.0 # via jsonschema -urllib3==2.4.0 +urllib3==2.5.0 # via # botocore # requests # types-requests -virtualenv==20.31.2 +virtualenv==20.34.0 # via pre-commit wcwidth==0.2.13 # via prompt-toolkit webcolors==24.11.1 # via jsonschema -wrapt==1.17.2 +wrapt==1.17.3 # via smart-open # The following packages are considered to be unsafe in a requirements file: