diff --git a/mp_api/client/core/client.py b/mp_api/client/core/client.py index 9a3816dd3..dc531db6f 100644 --- a/mp_api/client/core/client.py +++ b/mp_api/client/core/client.py @@ -178,9 +178,8 @@ def _create_session(api_key, include_user_agent, headers): mp_api_info = "mp-api/" + __version__ if __version__ else None python_info = f"Python/{sys.version.split()[0]}" platform_info = f"{platform.system()}/{platform.release()}" - session.headers[ - "user-agent" - ] = f"{mp_api_info} ({python_info} {platform_info})" + user_agent = f"{mp_api_info} ({python_info} {platform_info})" + session.headers["user-agent"] = user_agent settings = MAPIClientSettings() # type: ignore max_retry_num = settings.MAX_RETRIES @@ -1062,29 +1061,26 @@ def _convert_to_model(self, data: list[dict]): return data def _generate_returned_model(self, doc): + model_fields = self.document_model.model_fields set_fields = doc.model_fields_set - - unset_fields = [field for field in doc.model_fields if field not in set_fields] + unset_fields = [field for field in model_fields if field not in set_fields] + include_fields = { + name: (model_fields[name].annotation, model_fields[name]) + for name in set_fields + } data_model = create_model( # type: ignore "MPDataDoc", + **include_fields, fields_not_requested=(list[str], unset_fields), - __base__=self.document_model, # type: ignore + __base__=self.document_model, ) - data_model.model_fields = { - **{ - name: description - for name, description in data_model.model_fields.items() - if name in set_fields - }, - "fields_not_requested": data_model.model_fields["fields_not_requested"], - } - def new_repr(self) -> str: extra = ",\n".join( f"\033[1m{n}\033[0;0m={getattr(self, n)!r}" for n in data_model.model_fields + if n == "fields_not_requested" or n in set_fields ) s = f"\033[4m\033[1m{self.__class__.__name__}<{self.__class__.__base__.__name__}>\033[0;0m\033[0;0m(\n{extra}\n)" # noqa: E501 @@ -1094,7 +1090,7 @@ def new_str(self) -> str: extra = ",\n".join( f"\033[1m{n}\033[0;0m={getattr(self, n)!r}" for n in data_model.model_fields - if n != "fields_not_requested" + if n in set_fields ) s = f"\033[4m\033[1m{self.__class__.__name__}<{self.__class__.__base__.__name__}>\033[0;0m\033[0;0m\n{extra}\n\n\033[1mFields not requested:\033[0;0m\n{unset_fields}" # noqa: E501 diff --git a/requirements/requirements-ubuntu-latest_py3.10.txt b/requirements/requirements-ubuntu-latest_py3.10.txt index adcd630ef..dfc8a6a31 100644 --- a/requirements/requirements-ubuntu-latest_py3.10.txt +++ b/requirements/requirements-ubuntu-latest_py3.10.txt @@ -13,11 +13,11 @@ attrs==24.2.0 # jsonlines # jsonschema # referencing -bcrypt==4.2.0 +bcrypt==4.2.1 # via paramiko -boto3==1.35.33 +boto3==1.35.68 # via maggma -botocore==1.35.33 +botocore==1.35.68 # via # boto3 # s3transfer @@ -27,21 +27,21 @@ cffi==1.17.1 # via # cryptography # pynacl -charset-normalizer==3.3.2 +charset-normalizer==3.4.0 # via requests -contourpy==1.3.0 +contourpy==1.3.1 # via matplotlib -cryptography==43.0.1 +cryptography==43.0.3 # via paramiko cycler==0.12.1 # via matplotlib -dnspython==2.6.1 +dnspython==2.7.0 # via # maggma # pymongo -emmet-core==0.84.3rc0 +emmet-core==0.84.3rc4 # via mp-api (pyproject.toml) -fonttools==4.54.1 +fonttools==4.55.0 # via matplotlib idna==3.10 # via requests @@ -55,19 +55,19 @@ jsonlines==4.0.0 # via maggma jsonschema==4.23.0 # via maggma -jsonschema-specifications==2023.12.1 +jsonschema-specifications==2024.10.1 # via jsonschema kiwisolver==1.4.7 # via matplotlib latexcodec==3.0.0 # via pybtex -maggma==0.69.4 +maggma==0.70.0 # via mp-api (pyproject.toml) matplotlib==3.9.2 # via pymatgen -mongomock==4.2.0.post1 +mongomock==4.3.0 # via maggma -monty==2024.7.30 +monty==2024.10.21 # via # emmet-core # maggma @@ -79,7 +79,7 @@ msgpack==1.1.0 # via # maggma # mp-api (pyproject.toml) -networkx==3.3 +networkx==3.4.2 # via pymatgen numpy==1.26.4 # via @@ -87,13 +87,14 @@ numpy==1.26.4 # emmet-core # maggma # matplotlib + # monty # pandas # pymatgen # scipy # spglib -orjson==3.10.7 +orjson==3.10.12 # via maggma -packaging==24.1 +packaging==24.2 # via # matplotlib # mongomock @@ -106,7 +107,7 @@ pandas==2.2.3 # pymatgen paramiko==3.5.0 # via sshtunnel -pillow==10.4.0 +pillow==11.0.0 # via matplotlib plotly==5.24.1 # via pymatgen @@ -116,20 +117,20 @@ pybtex==0.24.0 # pymatgen pycparser==2.22 # via cffi -pydantic==2.9.2 +pydantic==2.10.1 # via # emmet-core # maggma # pydantic-settings -pydantic-core==2.23.4 +pydantic-core==2.27.1 # via pydantic -pydantic-settings==2.5.2 +pydantic-settings==2.6.1 # via # emmet-core # maggma -pydash==8.0.3 +pydash==8.0.4 # via maggma -pymatgen==2024.10.3 +pymatgen==2024.11.13 # via # emmet-core # mp-api (pyproject.toml) @@ -137,7 +138,7 @@ pymongo==4.10.1 # via maggma pynacl==1.5.0 # via paramiko -pyparsing==3.1.4 +pyparsing==3.2.0 # via matplotlib python-dateutil==2.9.0.post0 # via @@ -163,17 +164,18 @@ requests==2.32.3 # via # mp-api (pyproject.toml) # pymatgen -rpds-py==0.20.0 +rpds-py==0.21.0 # via # jsonschema # referencing ruamel-yaml==0.18.6 # via # maggma + # monty # pymatgen -ruamel-yaml-clib==0.2.8 +ruamel-yaml-clib==0.2.12 # via ruamel-yaml -s3transfer==0.10.2 +s3transfer==0.10.4 # via boto3 scipy==1.14.1 # via pymatgen @@ -183,7 +185,7 @@ six==1.16.0 # via # pybtex # python-dateutil -smart-open==7.0.4 +smart-open==7.0.5 # via mp-api (pyproject.toml) spglib==2.5.0 # via pymatgen @@ -195,7 +197,7 @@ tabulate==0.9.0 # via pymatgen tenacity==9.0.0 # via plotly -tqdm==4.66.5 +tqdm==4.67.1 # via # maggma # pymatgen @@ -214,7 +216,7 @@ urllib3==2.2.3 # via # botocore # requests -wrapt==1.16.0 +wrapt==1.17.0 # via smart-open # The following packages are considered to be unsafe in a requirements file: diff --git a/requirements/requirements-ubuntu-latest_py3.10_extras.txt b/requirements/requirements-ubuntu-latest_py3.10_extras.txt index 540061407..32bfc1b74 100644 --- a/requirements/requirements-ubuntu-latest_py3.10_extras.txt +++ b/requirements/requirements-ubuntu-latest_py3.10_extras.txt @@ -21,15 +21,15 @@ attrs==24.2.0 # jsonlines # jsonschema # referencing -bcrypt==4.2.0 +bcrypt==4.2.1 # via paramiko -boltons==24.0.0 +boltons==24.1.0 # via mpcontribs-client -boto3==1.35.33 +boto3==1.35.68 # via # maggma # mp-api (pyproject.toml) -botocore==1.35.33 +botocore==1.35.68 # via # boto3 # s3transfer @@ -47,28 +47,28 @@ cffi==1.17.1 # pynacl cfgv==3.4.0 # via pre-commit -charset-normalizer==3.3.2 +charset-normalizer==3.4.0 # via requests -contourpy==1.3.0 +contourpy==1.3.1 # via matplotlib -coverage[toml]==7.6.1 +coverage[toml]==7.6.8 # via pytest-cov -cryptography==43.0.1 +cryptography==43.0.3 # via paramiko -custodian==2024.6.24 +custodian==2024.10.16 # via mp-api (pyproject.toml) cycler==0.12.1 # via matplotlib decorator==5.1.1 # via ipython -distlib==0.3.8 +distlib==0.3.9 # via virtualenv -dnspython==2.6.1 +dnspython==2.7.0 # via # maggma # pyisemail # pymongo -emmet-core[all]==0.84.3rc0 +emmet-core[all]==0.84.3rc4 # via # mp-api # mp-api (pyproject.toml) @@ -88,7 +88,7 @@ flake8==7.1.1 # via mp-api (pyproject.toml) flatten-dict==0.4.2 # via mpcontribs-client -fonttools==4.54.1 +fonttools==4.55.0 # via matplotlib fqdn==1.5.1 # via jsonschema @@ -96,13 +96,13 @@ griddataformats==1.0.2 # via mdanalysis h5py==3.12.1 # via phonopy -identify==2.6.1 +identify==2.6.2 # via pre-commit idna==3.10 # via # jsonschema # requests -imageio==2.35.1 +imageio==2.36.0 # via scikit-image importlib-resources==6.4.5 # via swagger-spec-validator @@ -110,11 +110,11 @@ inflect==7.4.0 # via robocrys iniconfig==2.0.0 # via pytest -ipython==8.28.0 +ipython==8.29.0 # via mpcontribs-client isoduration==20.11.0 # via jsonschema -jedi==0.19.1 +jedi==0.19.2 # via ipython jmespath==1.0.1 # via @@ -140,7 +140,7 @@ jsonschema[format-nongpl]==4.23.0 # bravado-core # maggma # swagger-spec-validator -jsonschema-specifications==2023.12.1 +jsonschema-specifications==2024.10.1 # via jsonschema kiwisolver==1.4.7 # via matplotlib @@ -148,18 +148,19 @@ latexcodec==3.0.0 # via pybtex lazy-loader==0.4 # via scikit-image -maggma==0.69.4 +maggma==0.70.0 # via # mp-api # mp-api (pyproject.toml) matcalc==0.0.4 # via emmet-core -matminer==0.9.2 +matminer==0.9.3 # via robocrys matplotlib==3.9.2 # via # ase # mdanalysis + # pathsimanalysis # phonopy # pymatgen # seaborn @@ -170,17 +171,22 @@ mccabe==0.7.0 # via flake8 mda-xdrlib==0.2.0 # via mdanalysis -mdanalysis==2.7.0 +mdahole2==0.5.0 + # via mdanalysis +mdanalysis==2.8.0 # via # emmet-core + # mdahole2 + # pathsimanalysis # solvation-analysis + # waterdynamics mmtf-python==1.1.3 # via mdanalysis -mongomock==4.2.0.post1 +mongomock==4.3.0 # via maggma monotonic==1.6 # via bravado -monty==2024.7.30 +monty==2024.10.21 # via # custodian # emmet-core @@ -194,9 +200,9 @@ more-itertools==10.5.0 # via inflect mp-api==0.42.2 # via robocrys -mp-pyrho==0.4.4 +mp-pyrho==0.4.5 # via pymatgen-analysis-defects -mpcontribs-client==5.8.4 +mpcontribs-client==5.9.0 # via mp-api (pyproject.toml) mpmath==1.3.0 # via sympy @@ -210,13 +216,13 @@ msgpack==1.1.0 # mmtf-python # mp-api # mp-api (pyproject.toml) -mypy==1.11.2 +mypy==1.13.0 # via mp-api (pyproject.toml) mypy-extensions==1.0.0 # via # mp-api (pyproject.toml) # mypy -networkx==3.3 +networkx==3.4.2 # via # pymatgen # robocrys @@ -235,9 +241,11 @@ numpy==1.26.4 # matminer # matplotlib # mdanalysis + # monty # mpcontribs-client # mrcfile # pandas + # pathsimanalysis # patsy # phonopy # pymatgen @@ -254,10 +262,12 @@ numpy==1.26.4 # solvation-analysis # spglib # statsmodels + # symfc # tifffile -orjson==3.10.7 + # waterdynamics +orjson==3.10.12 # via maggma -packaging==24.1 +packaging==24.2 # via # lazy-loader # matplotlib @@ -282,13 +292,15 @@ paramiko==3.5.0 # via sshtunnel parso==0.8.4 # via jedi -patsy==0.5.6 +pathsimanalysis==1.2.0 + # via mdanalysis +patsy==1.0.1 # via statsmodels pexpect==4.9.0 # via ipython -phonopy==2.28.0 +phonopy==2.31.0 # via matcalc -pillow==10.4.0 +pillow==11.0.0 # via # imageio # matplotlib @@ -305,11 +317,11 @@ plotly==5.24.1 # solvation-analysis pluggy==1.5.0 # via pytest -pre-commit==3.8.0 +pre-commit==4.0.1 # via mp-api (pyproject.toml) prompt-toolkit==3.0.48 # via ipython -psutil==6.0.0 +psutil==6.1.0 # via custodian ptyprocess==0.7.0 # via pexpect @@ -328,18 +340,18 @@ pycodestyle==2.12.1 # mp-api (pyproject.toml) pycparser==2.22 # via cffi -pydantic==2.9.2 +pydantic==2.10.1 # via # emmet-core # maggma # pydantic-settings -pydantic-core==2.23.4 +pydantic-core==2.27.1 # via pydantic -pydantic-settings==2.5.2 +pydantic-settings==2.6.1 # via # emmet-core # maggma -pydash==8.0.3 +pydash==8.0.4 # via maggma pyflakes==3.2.0 # via flake8 @@ -347,7 +359,7 @@ pygments==2.18.0 # via ipython pyisemail==2.0.1 # via mpcontribs-client -pymatgen==2024.10.3 +pymatgen==2024.11.13 # via # emmet-core # matcalc @@ -360,9 +372,9 @@ pymatgen==2024.10.3 # pymatgen-analysis-defects # pymatgen-analysis-diffusion # robocrys -pymatgen-analysis-alloys==0.0.6 +pymatgen-analysis-alloys==0.0.7 # via emmet-core -pymatgen-analysis-defects==2024.7.19 +pymatgen-analysis-defects==2024.10.22 # via emmet-core pymatgen-analysis-diffusion==2024.7.15 # via emmet-core @@ -373,7 +385,7 @@ pymongo==4.10.1 # mpcontribs-client pynacl==1.5.0 # via paramiko -pyparsing==3.1.4 +pyparsing==3.2.0 # via matplotlib pytest==8.3.3 # via @@ -384,7 +396,7 @@ pytest==8.3.3 # solvation-analysis pytest-asyncio==0.24.0 # via mp-api (pyproject.toml) -pytest-cov==5.0.0 +pytest-cov==6.0.0 # via mp-api (pyproject.toml) pytest-mock==3.14.0 # via mp-api (pyproject.toml) @@ -414,7 +426,7 @@ pyyaml==6.0.2 # swagger-spec-validator pyzmq==26.2.0 # via maggma -rdkit==2024.3.5 +rdkit==2024.3.6 # via solvation-analysis referencing==0.35.1 # via @@ -429,15 +441,15 @@ requests==2.32.3 # mp-api (pyproject.toml) # pymatgen # requests-futures -requests-futures==1.0.1 +requests-futures==1.0.2 # via mpcontribs-client rfc3339-validator==0.1.4 # via jsonschema rfc3986-validator==0.1.1 # via jsonschema -robocrys==0.2.9 +robocrys==0.2.10 # via emmet-core -rpds-py==0.20.0 +rpds-py==0.21.0 # via # jsonschema # referencing @@ -445,11 +457,12 @@ ruamel-yaml==0.18.6 # via # custodian # maggma + # monty # pymatgen # robocrys -ruamel-yaml-clib==0.2.8 +ruamel-yaml-clib==0.2.12 # via ruamel-yaml -s3transfer==0.10.2 +s3transfer==0.10.4 # via boto3 scikit-image==0.24.0 # via pymatgen-analysis-defects @@ -460,12 +473,15 @@ scipy==1.14.1 # ase # griddataformats # mdanalysis + # pathsimanalysis + # phonopy # pymatgen # robocrys # scikit-image # scikit-learn # solvation-analysis # statsmodels + # symfc seaborn==0.13.2 # via pymatgen-analysis-diffusion seekpath==2.1.0 @@ -486,11 +502,10 @@ six==1.16.0 # bravado # bravado-core # flatten-dict - # patsy # pybtex # python-dateutil # rfc3339-validator -smart-open==7.0.4 +smart-open==7.0.5 # via # mp-api # mp-api (pyproject.toml) @@ -502,6 +517,7 @@ spglib==2.5.0 # pymatgen # robocrys # seekpath + # symfc sshtunnel==0.4.0 # via maggma stack-data==0.6.3 @@ -512,6 +528,8 @@ swagger-spec-validator==3.0.4 # via # bravado-core # mpcontribs-client +symfc==1.1.6 + # via phonopy sympy==1.13.3 # via # matminer @@ -526,12 +544,12 @@ threadpoolctl==3.5.0 # scikit-learn tifffile==2024.9.20 # via scikit-image -tomli==2.0.2 +tomli==2.1.0 # via # coverage # mypy # pytest -tqdm==4.66.5 +tqdm==4.67.1 # via # maggma # matminer @@ -542,13 +560,13 @@ traitlets==5.14.3 # via # ipython # matplotlib-inline -typeguard==4.3.0 +typeguard==4.4.1 # via inflect types-python-dateutil==2.9.0.20241003 # via arrow -types-requests==2.32.0.20240914 +types-requests==2.32.0.20241016 # via mp-api (pyproject.toml) -types-setuptools==75.1.0.20240917 +types-setuptools==75.5.0.20241122 # via mp-api (pyproject.toml) typing-extensions==4.12.2 # via @@ -576,13 +594,15 @@ urllib3==2.2.3 # botocore # requests # types-requests -virtualenv==20.26.6 +virtualenv==20.27.1 # via pre-commit +waterdynamics==1.2.0 + # via mdanalysis wcwidth==0.2.13 # via prompt-toolkit -webcolors==24.8.0 +webcolors==24.11.1 # via jsonschema -wrapt==1.16.0 +wrapt==1.17.0 # via smart-open # The following packages are considered to be unsafe in a requirements file: diff --git a/requirements/requirements-ubuntu-latest_py3.11.txt b/requirements/requirements-ubuntu-latest_py3.11.txt index d3443d98d..6da6e2dbf 100644 --- a/requirements/requirements-ubuntu-latest_py3.11.txt +++ b/requirements/requirements-ubuntu-latest_py3.11.txt @@ -13,11 +13,11 @@ attrs==24.2.0 # jsonlines # jsonschema # referencing -bcrypt==4.2.0 +bcrypt==4.2.1 # via paramiko -boto3==1.35.33 +boto3==1.35.68 # via maggma -botocore==1.35.33 +botocore==1.35.68 # via # boto3 # s3transfer @@ -27,21 +27,21 @@ cffi==1.17.1 # via # cryptography # pynacl -charset-normalizer==3.3.2 +charset-normalizer==3.4.0 # via requests -contourpy==1.3.0 +contourpy==1.3.1 # via matplotlib -cryptography==43.0.1 +cryptography==43.0.3 # via paramiko cycler==0.12.1 # via matplotlib -dnspython==2.6.1 +dnspython==2.7.0 # via # maggma # pymongo -emmet-core==0.84.3rc0 +emmet-core==0.84.3rc4 # via mp-api (pyproject.toml) -fonttools==4.54.1 +fonttools==4.55.0 # via matplotlib idna==3.10 # via requests @@ -55,19 +55,19 @@ jsonlines==4.0.0 # via maggma jsonschema==4.23.0 # via maggma -jsonschema-specifications==2023.12.1 +jsonschema-specifications==2024.10.1 # via jsonschema kiwisolver==1.4.7 # via matplotlib latexcodec==3.0.0 # via pybtex -maggma==0.69.4 +maggma==0.70.0 # via mp-api (pyproject.toml) matplotlib==3.9.2 # via pymatgen -mongomock==4.2.0.post1 +mongomock==4.3.0 # via maggma -monty==2024.7.30 +monty==2024.10.21 # via # emmet-core # maggma @@ -79,7 +79,7 @@ msgpack==1.1.0 # via # maggma # mp-api (pyproject.toml) -networkx==3.3 +networkx==3.4.2 # via pymatgen numpy==1.26.4 # via @@ -87,13 +87,14 @@ numpy==1.26.4 # emmet-core # maggma # matplotlib + # monty # pandas # pymatgen # scipy # spglib -orjson==3.10.7 +orjson==3.10.12 # via maggma -packaging==24.1 +packaging==24.2 # via # matplotlib # mongomock @@ -106,7 +107,7 @@ pandas==2.2.3 # pymatgen paramiko==3.5.0 # via sshtunnel -pillow==10.4.0 +pillow==11.0.0 # via matplotlib plotly==5.24.1 # via pymatgen @@ -116,20 +117,20 @@ pybtex==0.24.0 # pymatgen pycparser==2.22 # via cffi -pydantic==2.9.2 +pydantic==2.10.1 # via # emmet-core # maggma # pydantic-settings -pydantic-core==2.23.4 +pydantic-core==2.27.1 # via pydantic -pydantic-settings==2.5.2 +pydantic-settings==2.6.1 # via # emmet-core # maggma -pydash==8.0.3 +pydash==8.0.4 # via maggma -pymatgen==2024.10.3 +pymatgen==2024.11.13 # via # emmet-core # mp-api (pyproject.toml) @@ -137,7 +138,7 @@ pymongo==4.10.1 # via maggma pynacl==1.5.0 # via paramiko -pyparsing==3.1.4 +pyparsing==3.2.0 # via matplotlib python-dateutil==2.9.0.post0 # via @@ -163,17 +164,18 @@ requests==2.32.3 # via # mp-api (pyproject.toml) # pymatgen -rpds-py==0.20.0 +rpds-py==0.21.0 # via # jsonschema # referencing ruamel-yaml==0.18.6 # via # maggma + # monty # pymatgen -ruamel-yaml-clib==0.2.8 +ruamel-yaml-clib==0.2.12 # via ruamel-yaml -s3transfer==0.10.2 +s3transfer==0.10.4 # via boto3 scipy==1.14.1 # via pymatgen @@ -183,7 +185,7 @@ six==1.16.0 # via # pybtex # python-dateutil -smart-open==7.0.4 +smart-open==7.0.5 # via mp-api (pyproject.toml) spglib==2.5.0 # via pymatgen @@ -195,7 +197,7 @@ tabulate==0.9.0 # via pymatgen tenacity==9.0.0 # via plotly -tqdm==4.66.5 +tqdm==4.67.1 # via # maggma # pymatgen @@ -214,7 +216,7 @@ urllib3==2.2.3 # via # botocore # requests -wrapt==1.16.0 +wrapt==1.17.0 # 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 027d8b992..560631182 100644 --- a/requirements/requirements-ubuntu-latest_py3.11_extras.txt +++ b/requirements/requirements-ubuntu-latest_py3.11_extras.txt @@ -21,15 +21,15 @@ attrs==24.2.0 # jsonlines # jsonschema # referencing -bcrypt==4.2.0 +bcrypt==4.2.1 # via paramiko -boltons==24.0.0 +boltons==24.1.0 # via mpcontribs-client -boto3==1.35.33 +boto3==1.35.68 # via # maggma # mp-api (pyproject.toml) -botocore==1.35.33 +botocore==1.35.68 # via # boto3 # s3transfer @@ -47,28 +47,28 @@ cffi==1.17.1 # pynacl cfgv==3.4.0 # via pre-commit -charset-normalizer==3.3.2 +charset-normalizer==3.4.0 # via requests -contourpy==1.3.0 +contourpy==1.3.1 # via matplotlib -coverage[toml]==7.6.1 +coverage[toml]==7.6.8 # via pytest-cov -cryptography==43.0.1 +cryptography==43.0.3 # via paramiko -custodian==2024.6.24 +custodian==2024.10.16 # via mp-api (pyproject.toml) cycler==0.12.1 # via matplotlib decorator==5.1.1 # via ipython -distlib==0.3.8 +distlib==0.3.9 # via virtualenv -dnspython==2.6.1 +dnspython==2.7.0 # via # maggma # pyisemail # pymongo -emmet-core[all]==0.84.3rc0 +emmet-core[all]==0.84.3rc4 # via # mp-api # mp-api (pyproject.toml) @@ -84,7 +84,7 @@ flake8==7.1.1 # via mp-api (pyproject.toml) flatten-dict==0.4.2 # via mpcontribs-client -fonttools==4.54.1 +fonttools==4.55.0 # via matplotlib fqdn==1.5.1 # via jsonschema @@ -92,13 +92,13 @@ griddataformats==1.0.2 # via mdanalysis h5py==3.12.1 # via phonopy -identify==2.6.1 +identify==2.6.2 # via pre-commit idna==3.10 # via # jsonschema # requests -imageio==2.35.1 +imageio==2.36.0 # via scikit-image importlib-resources==6.4.5 # via swagger-spec-validator @@ -106,11 +106,11 @@ inflect==7.4.0 # via robocrys iniconfig==2.0.0 # via pytest -ipython==8.28.0 +ipython==8.29.0 # via mpcontribs-client isoduration==20.11.0 # via jsonschema -jedi==0.19.1 +jedi==0.19.2 # via ipython jmespath==1.0.1 # via @@ -136,7 +136,7 @@ jsonschema[format-nongpl]==4.23.0 # bravado-core # maggma # swagger-spec-validator -jsonschema-specifications==2023.12.1 +jsonschema-specifications==2024.10.1 # via jsonschema kiwisolver==1.4.7 # via matplotlib @@ -144,18 +144,19 @@ latexcodec==3.0.0 # via pybtex lazy-loader==0.4 # via scikit-image -maggma==0.69.4 +maggma==0.70.0 # via # mp-api # mp-api (pyproject.toml) matcalc==0.0.4 # via emmet-core -matminer==0.9.2 +matminer==0.9.3 # via robocrys matplotlib==3.9.2 # via # ase # mdanalysis + # pathsimanalysis # phonopy # pymatgen # seaborn @@ -166,17 +167,22 @@ mccabe==0.7.0 # via flake8 mda-xdrlib==0.2.0 # via mdanalysis -mdanalysis==2.7.0 +mdahole2==0.5.0 + # via mdanalysis +mdanalysis==2.8.0 # via # emmet-core + # mdahole2 + # pathsimanalysis # solvation-analysis + # waterdynamics mmtf-python==1.1.3 # via mdanalysis -mongomock==4.2.0.post1 +mongomock==4.3.0 # via maggma monotonic==1.6 # via bravado -monty==2024.7.30 +monty==2024.10.21 # via # custodian # emmet-core @@ -190,9 +196,9 @@ more-itertools==10.5.0 # via inflect mp-api==0.42.2 # via robocrys -mp-pyrho==0.4.4 +mp-pyrho==0.4.5 # via pymatgen-analysis-defects -mpcontribs-client==5.8.4 +mpcontribs-client==5.9.0 # via mp-api (pyproject.toml) mpmath==1.3.0 # via sympy @@ -206,13 +212,13 @@ msgpack==1.1.0 # mmtf-python # mp-api # mp-api (pyproject.toml) -mypy==1.11.2 +mypy==1.13.0 # via mp-api (pyproject.toml) mypy-extensions==1.0.0 # via # mp-api (pyproject.toml) # mypy -networkx==3.3 +networkx==3.4.2 # via # pymatgen # robocrys @@ -231,9 +237,11 @@ numpy==1.26.4 # matminer # matplotlib # mdanalysis + # monty # mpcontribs-client # mrcfile # pandas + # pathsimanalysis # patsy # phonopy # pymatgen @@ -250,10 +258,12 @@ numpy==1.26.4 # solvation-analysis # spglib # statsmodels + # symfc # tifffile -orjson==3.10.7 + # waterdynamics +orjson==3.10.12 # via maggma -packaging==24.1 +packaging==24.2 # via # lazy-loader # matplotlib @@ -278,13 +288,15 @@ paramiko==3.5.0 # via sshtunnel parso==0.8.4 # via jedi -patsy==0.5.6 +pathsimanalysis==1.2.0 + # via mdanalysis +patsy==1.0.1 # via statsmodels pexpect==4.9.0 # via ipython -phonopy==2.28.0 +phonopy==2.31.0 # via matcalc -pillow==10.4.0 +pillow==11.0.0 # via # imageio # matplotlib @@ -301,11 +313,11 @@ plotly==5.24.1 # solvation-analysis pluggy==1.5.0 # via pytest -pre-commit==3.8.0 +pre-commit==4.0.1 # via mp-api (pyproject.toml) prompt-toolkit==3.0.48 # via ipython -psutil==6.0.0 +psutil==6.1.0 # via custodian ptyprocess==0.7.0 # via pexpect @@ -324,18 +336,18 @@ pycodestyle==2.12.1 # mp-api (pyproject.toml) pycparser==2.22 # via cffi -pydantic==2.9.2 +pydantic==2.10.1 # via # emmet-core # maggma # pydantic-settings -pydantic-core==2.23.4 +pydantic-core==2.27.1 # via pydantic -pydantic-settings==2.5.2 +pydantic-settings==2.6.1 # via # emmet-core # maggma -pydash==8.0.3 +pydash==8.0.4 # via maggma pyflakes==3.2.0 # via flake8 @@ -343,7 +355,7 @@ pygments==2.18.0 # via ipython pyisemail==2.0.1 # via mpcontribs-client -pymatgen==2024.10.3 +pymatgen==2024.11.13 # via # emmet-core # matcalc @@ -356,9 +368,9 @@ pymatgen==2024.10.3 # pymatgen-analysis-defects # pymatgen-analysis-diffusion # robocrys -pymatgen-analysis-alloys==0.0.6 +pymatgen-analysis-alloys==0.0.7 # via emmet-core -pymatgen-analysis-defects==2024.7.19 +pymatgen-analysis-defects==2024.10.22 # via emmet-core pymatgen-analysis-diffusion==2024.7.15 # via emmet-core @@ -369,7 +381,7 @@ pymongo==4.10.1 # mpcontribs-client pynacl==1.5.0 # via paramiko -pyparsing==3.1.4 +pyparsing==3.2.0 # via matplotlib pytest==8.3.3 # via @@ -380,7 +392,7 @@ pytest==8.3.3 # solvation-analysis pytest-asyncio==0.24.0 # via mp-api (pyproject.toml) -pytest-cov==5.0.0 +pytest-cov==6.0.0 # via mp-api (pyproject.toml) pytest-mock==3.14.0 # via mp-api (pyproject.toml) @@ -410,7 +422,7 @@ pyyaml==6.0.2 # swagger-spec-validator pyzmq==26.2.0 # via maggma -rdkit==2024.3.5 +rdkit==2024.3.6 # via solvation-analysis referencing==0.35.1 # via @@ -425,15 +437,15 @@ requests==2.32.3 # mp-api (pyproject.toml) # pymatgen # requests-futures -requests-futures==1.0.1 +requests-futures==1.0.2 # via mpcontribs-client rfc3339-validator==0.1.4 # via jsonschema rfc3986-validator==0.1.1 # via jsonschema -robocrys==0.2.9 +robocrys==0.2.10 # via emmet-core -rpds-py==0.20.0 +rpds-py==0.21.0 # via # jsonschema # referencing @@ -441,11 +453,12 @@ ruamel-yaml==0.18.6 # via # custodian # maggma + # monty # pymatgen # robocrys -ruamel-yaml-clib==0.2.8 +ruamel-yaml-clib==0.2.12 # via ruamel-yaml -s3transfer==0.10.2 +s3transfer==0.10.4 # via boto3 scikit-image==0.24.0 # via pymatgen-analysis-defects @@ -456,12 +469,15 @@ scipy==1.14.1 # ase # griddataformats # mdanalysis + # pathsimanalysis + # phonopy # pymatgen # robocrys # scikit-image # scikit-learn # solvation-analysis # statsmodels + # symfc seaborn==0.13.2 # via pymatgen-analysis-diffusion seekpath==2.1.0 @@ -482,11 +498,10 @@ six==1.16.0 # bravado # bravado-core # flatten-dict - # patsy # pybtex # python-dateutil # rfc3339-validator -smart-open==7.0.4 +smart-open==7.0.5 # via # mp-api # mp-api (pyproject.toml) @@ -498,6 +513,7 @@ spglib==2.5.0 # pymatgen # robocrys # seekpath + # symfc sshtunnel==0.4.0 # via maggma stack-data==0.6.3 @@ -508,6 +524,8 @@ swagger-spec-validator==3.0.4 # via # bravado-core # mpcontribs-client +symfc==1.1.6 + # via phonopy sympy==1.13.3 # via # matminer @@ -522,7 +540,7 @@ threadpoolctl==3.5.0 # scikit-learn tifffile==2024.9.20 # via scikit-image -tqdm==4.66.5 +tqdm==4.67.1 # via # maggma # matminer @@ -533,13 +551,13 @@ traitlets==5.14.3 # via # ipython # matplotlib-inline -typeguard==4.3.0 +typeguard==4.4.1 # via inflect types-python-dateutil==2.9.0.20241003 # via arrow -types-requests==2.32.0.20240914 +types-requests==2.32.0.20241016 # via mp-api (pyproject.toml) -types-setuptools==75.1.0.20240917 +types-setuptools==75.5.0.20241122 # via mp-api (pyproject.toml) typing-extensions==4.12.2 # via @@ -567,13 +585,15 @@ urllib3==2.2.3 # botocore # requests # types-requests -virtualenv==20.26.6 +virtualenv==20.27.1 # via pre-commit +waterdynamics==1.2.0 + # via mdanalysis wcwidth==0.2.13 # via prompt-toolkit -webcolors==24.8.0 +webcolors==24.11.1 # via jsonschema -wrapt==1.16.0 +wrapt==1.17.0 # via smart-open # The following packages are considered to be unsafe in a requirements file: