emmet-builders 0.84.2rc2__tar.gz → 0.84.2rc3__tar.gz

{emmet-builders-0.84.2rc2 → emmet-builders-0.84.2rc3}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: emmet-builders
-Version: 0.84.2rc2
+Version: 0.84.2rc3
 Summary: Builders for the Emmet Library
 Home-page: https://github.com/materialsproject/emmet
 Author: The Materials Project
@@ -12,6 +12,7 @@ Description-Content-Type: text/markdown
 Provides-Extra: test
 Provides-Extra: docs
 Provides-Extra: ml
+Provides-Extra: openmm
 
 # ![Emmet](docs/images/logo_w_text.svg)
 

{emmet-builders-0.84.2rc2 → emmet-builders-0.84.2rc3}/emmet_builders.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: emmet-builders
-Version: 0.84.2rc2
+Version: 0.84.2rc3
 Summary: Builders for the Emmet Library
 Home-page: https://github.com/materialsproject/emmet
 Author: The Materials Project
@@ -12,6 +12,7 @@ Description-Content-Type: text/markdown
 Provides-Extra: test
 Provides-Extra: docs
 Provides-Extra: ml
+Provides-Extra: openmm
 
 # ![Emmet](docs/images/logo_w_text.svg)
 

{emmet-builders-0.84.2rc2 → emmet-builders-0.84.2rc3}/emmet_builders.egg-info/SOURCES.txt

@@ -59,8 +59,6 @@ requirements/ubuntu-latest_py3.10.txt
 requirements/ubuntu-latest_py3.10_extras.txt
 requirements/ubuntu-latest_py3.11.txt
 requirements/ubuntu-latest_py3.11_extras.txt
-requirements/ubuntu-latest_py3.9.txt
-requirements/ubuntu-latest_py3.9_extras.txt
 tests/__init__.py
 tests/conftest.py
 tests/test_absorption.py

{emmet-builders-0.84.2rc2 → emmet-builders-0.84.2rc3}/emmet_builders.egg-info/requires.txt

@@ -19,6 +19,9 @@ jinja2
 [ml]
 emmet-core[ml]
 
+[openmm]
+transport-analysis>=0.1.0
+
 [test]
 pre-commit
 pytest

{emmet-builders-0.84.2rc2 → emmet-builders-0.84.2rc3}/requirements/deployment.txt

@@ -4,7 +4,7 @@
 #
 #    pip-compile --output-file=emmet/emmet-builders/requirements/deployment.txt emmet/emmet-builders/setup.py python/requirements.txt
 #
-aiohttp==3.9.3
+aiohttp==3.9.4
     # via fsspec
 aioitertools==0.11.0
     # via maggma
@@ -36,7 +36,7 @@ botocore==1.34.34
     # via
     #   boto3
     #   s3transfer
-certifi==2024.2.2
+certifi==2024.7.4
     # via requests
 cffi==1.16.0
     # via
@@ -53,7 +53,7 @@ click==8.1.7
     #   uvicorn
 contourpy==1.2.0
     # via matplotlib
-cryptography==42.0.2
+cryptography==42.0.4
     # via paramiko
 cycler==0.12.1
     # via matplotlib
@@ -61,7 +61,7 @@ cython==3.0.8
     # via chgnet
 dgl==1.1.3
     # via matgl
-dnspython==2.5.0
+dnspython==2.6.1
     # via
     #   maggma
     #   pymongo
@@ -95,7 +95,7 @@ h11==0.14.0
     # via uvicorn
 h5py==3.10.0
     # via phonopy
-idna==3.6
+idna==3.7
     # via
     #   anyio
     #   requests
@@ -104,7 +104,7 @@ inflect==7.0.0
     # via robocrys
 itsdangerous==2.1.2
     # via flask
-jinja2==3.1.3
+jinja2==3.1.4
     # via
     #   flask
     #   torch
@@ -230,7 +230,7 @@ nvidia-nvjitlink-cu12==12.3.101
     #   nvidia-cusparse-cu12
 nvidia-nvtx-cu12==12.1.105
     # via torch
-orjson==3.9.13
+orjson==3.9.15
     # via maggma
 packaging==23.2
     # via
@@ -251,7 +251,7 @@ paramiko==3.4.0
     # via sshtunnel
 phonopy==2.21.0
     # via matcalc
-pillow==10.2.0
+pillow==10.3.0
     # via matplotlib
 plotly==5.18.0
     # via pymatgen
@@ -281,7 +281,7 @@ pydantic-settings==2.1.0
     #   maggma
 pydash==7.0.7
     # via maggma
-pymatgen==2024.1.27
+pymatgen==2024.2.20
     # via
     #   chgnet
     #   emmet-core
@@ -295,7 +295,7 @@ pymatgen-analysis-alloys==0.0.6
     # via emmet-core
 pymatgen-analysis-diffusion==2023.8.15
     # via emmet-core
-pymongo==4.6.1
+pymongo==4.6.3
     # via
     #   maggma
     #   matminer
@@ -327,7 +327,7 @@ referencing==0.33.0
     # via
     #   jsonschema
     #   jsonschema-specifications
-requests==2.31.0
+requests==2.32.2
     # via
     #   dgl
     #   matminer
@@ -348,7 +348,7 @@ ruamel-yaml-clib==0.2.8
     # via ruamel-yaml
 s3transfer==0.10.0
     # via boto3
-scikit-learn==1.4.0
+scikit-learn==1.5.0
     # via matminer
 scipy==1.12.0
     # via
@@ -400,7 +400,7 @@ torch==2.2.0
     #   torchmetrics
 torchmetrics==1.3.0.post0
     # via pytorch-lightning
-tqdm==4.66.1
+tqdm==4.66.3
     # via
     #   dgl
     #   maggma
@@ -424,13 +424,13 @@ typing-extensions==4.9.0
     #   uvicorn
 uncertainties==3.1.7
     # via pymatgen
-urllib3==2.0.7
+urllib3==2.2.2
     # via
     #   botocore
     #   requests
 uvicorn==0.27.0.post1
     # via maggma
-werkzeug==3.0.1
+werkzeug==3.0.3
     # via flask
 yarl==1.9.4
     # via aiohttp

{emmet-builders-0.84.2rc2 → emmet-builders-0.84.2rc3}/requirements/ubuntu-latest_py3.10.txt

@@ -17,9 +17,9 @@ attrs==23.2.0
     #   referencing
 bcrypt==4.2.0
     # via paramiko
-boto3==1.34.146
+boto3==1.34.151
     # via maggma
-botocore==1.34.146
+botocore==1.34.151
     # via
     #   boto3
     #   s3transfer
@@ -82,7 +82,7 @@ kiwisolver==1.4.5
     # via matplotlib
 latexcodec==3.0.0
     # via pybtex
-maggma==0.69.0
+maggma==0.69.1
     # via
     #   emmet-builders (setup.py)
     #   mp-api
@@ -110,7 +110,7 @@ mmtf-python==1.1.3
     # via mdanalysis
 mongomock==4.1.2
     # via maggma
-monty==2024.7.12
+monty==2024.7.30
     # via
     #   emmet-core
     #   maggma
@@ -124,7 +124,7 @@ mp-api==0.41.2
     # via robocrys
 mpmath==1.3.0
     # via sympy
-mrcfile==1.5.2
+mrcfile==1.5.3
     # via griddataformats
 msgpack==1.0.8
     # via
@@ -211,7 +211,7 @@ pydantic==2.8.2
     #   pydantic-settings
 pydantic-core==2.20.1
     # via pydantic
-pydantic-settings==2.3.4
+pydantic-settings==2.4.0
     # via
     #   emmet-core
     #   maggma
@@ -238,7 +238,7 @@ pynacl==1.5.0
     # via paramiko
 pyparsing==3.1.2
     # via matplotlib
-pytest==8.3.1
+pytest==8.3.2
     # via solvation-analysis
 python-dateutil==2.9.0.post0
     # via
@@ -269,7 +269,7 @@ requests==2.32.3
     #   pymatgen
 robocrys==0.2.9
     # via emmet-core
-rpds-py==0.19.0
+rpds-py==0.19.1
     # via
     #   jsonschema
     #   referencing
@@ -327,7 +327,7 @@ sympy==1.13.1
     #   pymatgen
 tabulate==0.9.0
     # via pymatgen
-tenacity==8.5.0
+tenacity==9.0.0
     # via plotly
 threadpoolctl==3.5.0
     # via

{emmet-builders-0.84.2rc2 → emmet-builders-0.84.2rc3}/requirements/ubuntu-latest_py3.10_extras.txt

@@ -4,7 +4,9 @@
 #
 #    pip-compile --all-extras --output-file=requirements/ubuntu-latest_py3.10_extras.txt
 #
-aiohttp==3.9.5
+aiohappyeyeballs==2.3.4
+    # via aiohttp
+aiohttp==3.10.0
     # via fsspec
 aioitertools==0.11.0
     # via maggma
@@ -29,9 +31,9 @@ backports-strenum==1.3.1
     # via griffe
 bcrypt==4.2.0
     # via paramiko
-boto3==1.34.146
+boto3==1.34.151
     # via maggma
-botocore==1.34.146
+botocore==1.34.151
     # via
     #   boto3
     #   s3transfer
@@ -160,7 +162,7 @@ lightning-utilities==0.11.6
     #   torchmetrics
 livereload==2.7.0
     # via emmet-builders (setup.py)
-maggma==0.69.0
+maggma==0.69.1
     # via
     #   emmet-builders (setup.py)
     #   mp-api
@@ -201,6 +203,7 @@ mdanalysis==2.7.0
     #   emmet-builders (setup.py)
     #   emmet-core
     #   solvation-analysis
+    #   transport-analysis
 mergedeep==1.3.4
     # via
     #   mkdocs
@@ -216,7 +219,7 @@ mkdocs==1.6.0
     #   mkdocstrings
 mkdocs-autorefs==1.0.1
     # via mkdocstrings
-mkdocs-awesome-pages-plugin==2.9.2
+mkdocs-awesome-pages-plugin==2.9.3
     # via emmet-builders (setup.py)
 mkdocs-get-deps==0.2.0
     # via mkdocs
@@ -230,17 +233,17 @@ mkdocs-material-extensions==1.3.1
     #   mkdocs-material
 mkdocs-minify-plugin==0.8.0
     # via emmet-builders (setup.py)
-mkdocstrings[python]==0.25.1
+mkdocstrings[python]==0.25.2
     # via
     #   emmet-builders (setup.py)
     #   mkdocstrings-python
-mkdocstrings-python==1.10.5
+mkdocstrings-python==1.10.7
     # via mkdocstrings
 mmtf-python==1.1.3
     # via mdanalysis
 mongomock==4.1.2
     # via maggma
-monty==2024.7.12
+monty==2024.7.30
     # via
     #   emmet-core
     #   maggma
@@ -254,7 +257,7 @@ mp-api==0.41.2
     # via robocrys
 mpmath==1.3.0
     # via sympy
-mrcfile==1.5.2
+mrcfile==1.5.3
     # via griddataformats
 msgpack==1.0.8
     # via
@@ -265,7 +268,7 @@ multidict==6.0.5
     # via
     #   aiohttp
     #   yarl
-mypy==1.11.0
+mypy==1.11.1
     # via emmet-builders (setup.py)
 mypy-extensions==1.0.0
     # via
@@ -310,6 +313,7 @@ numpy==1.26.4
     #   solvation-analysis
     #   spglib
     #   statsmodels
+    #   tidynamics
     #   torchmetrics
 nvidia-cublas-cu12==12.1.3.1
     # via
@@ -391,7 +395,7 @@ plotly==5.23.0
     #   solvation-analysis
 pluggy==1.5.0
     # via pytest
-pre-commit==3.7.1
+pre-commit==3.8.0
     # via emmet-builders (setup.py)
 psutil==6.0.0
     # via dgl
@@ -416,7 +420,7 @@ pydantic==2.8.2
     #   pydantic-settings
 pydantic-core==2.20.1
     # via pydantic
-pydantic-settings==2.3.4
+pydantic-settings==2.4.0
     # via
     #   emmet-core
     #   maggma
@@ -443,7 +447,7 @@ pymatgen-analysis-alloys==0.0.6
     # via emmet-core
 pymatgen-analysis-diffusion==2023.8.15
     # via emmet-core
-pymdown-extensions==10.8.1
+pymdown-extensions==10.9
     # via
     #   mkdocs-material
     #   mkdocstrings
@@ -455,7 +459,7 @@ pynacl==1.5.0
     # via paramiko
 pyparsing==3.1.2
     # via matplotlib
-pytest==8.3.1
+pytest==8.3.2
     # via
     #   emmet-builders (setup.py)
     #   pytest-cov
@@ -506,7 +510,7 @@ requests==2.32.3
     #   torchdata
 robocrys==0.2.9
     # via emmet-core
-rpds-py==0.19.0
+rpds-py==0.19.1
     # via
     #   jsonschema
     #   referencing
@@ -568,12 +572,14 @@ sympy==1.13.1
     #   torch
 tabulate==0.9.0
     # via pymatgen
-tenacity==8.5.0
+tenacity==9.0.0
     # via plotly
 threadpoolctl==3.5.0
     # via
     #   mdanalysis
     #   scikit-learn
+tidynamics==1.1.2
+    # via transport-analysis
 tomli==2.0.1
     # via
     #   coverage
@@ -587,7 +593,7 @@ torch==2.2.1
     #   pytorch-lightning
     #   torchdata
     #   torchmetrics
-torchdata==0.7.1
+torchdata==0.8.0
     # via dgl
 torchmetrics==1.4.0.post0
     # via
@@ -604,13 +610,15 @@ tqdm==4.66.4
     #   mdanalysis
     #   pymatgen
     #   pytorch-lightning
+transport-analysis==0.1.0
+    # via emmet-builders (setup.py)
 triton==2.2.0
     # via torch
 typeguard==4.3.0
     # via inflect
 types-requests==2.32.0.20240712
     # via emmet-builders (setup.py)
-types-setuptools==71.1.0.20240723
+types-setuptools==71.1.0.20240726
     # via emmet-builders (setup.py)
 typing-extensions==4.12.2
     # via

{emmet-builders-0.84.2rc2 → emmet-builders-0.84.2rc3}/requirements/ubuntu-latest_py3.11.txt

@@ -17,9 +17,9 @@ attrs==23.2.0
     #   referencing
 bcrypt==4.2.0
     # via paramiko
-boto3==1.34.146
+boto3==1.34.151
     # via maggma
-botocore==1.34.146
+botocore==1.34.151
     # via
     #   boto3
     #   s3transfer
@@ -80,7 +80,7 @@ kiwisolver==1.4.5
     # via matplotlib
 latexcodec==3.0.0
     # via pybtex
-maggma==0.69.0
+maggma==0.69.1
     # via
     #   emmet-builders (setup.py)
     #   mp-api
@@ -108,7 +108,7 @@ mmtf-python==1.1.3
     # via mdanalysis
 mongomock==4.1.2
     # via maggma
-monty==2024.7.12
+monty==2024.7.30
     # via
     #   emmet-core
     #   maggma
@@ -122,7 +122,7 @@ mp-api==0.41.2
     # via robocrys
 mpmath==1.3.0
     # via sympy
-mrcfile==1.5.2
+mrcfile==1.5.3
     # via griddataformats
 msgpack==1.0.8
     # via
@@ -209,7 +209,7 @@ pydantic==2.8.2
     #   pydantic-settings
 pydantic-core==2.20.1
     # via pydantic
-pydantic-settings==2.3.4
+pydantic-settings==2.4.0
     # via
     #   emmet-core
     #   maggma
@@ -236,7 +236,7 @@ pynacl==1.5.0
     # via paramiko
 pyparsing==3.1.2
     # via matplotlib
-pytest==8.3.1
+pytest==8.3.2
     # via solvation-analysis
 python-dateutil==2.9.0.post0
     # via
@@ -267,7 +267,7 @@ requests==2.32.3
     #   pymatgen
 robocrys==0.2.9
     # via emmet-core
-rpds-py==0.19.0
+rpds-py==0.19.1
     # via
     #   jsonschema
     #   referencing
@@ -325,7 +325,7 @@ sympy==1.13.1
     #   pymatgen
 tabulate==0.9.0
     # via pymatgen
-tenacity==8.5.0
+tenacity==9.0.0
     # via plotly
 threadpoolctl==3.5.0
     # via

{emmet-builders-0.84.2rc2 → emmet-builders-0.84.2rc3}/requirements/ubuntu-latest_py3.11_extras.txt

@@ -4,7 +4,9 @@
 #
 #    pip-compile --all-extras --output-file=requirements/ubuntu-latest_py3.11_extras.txt
 #
-aiohttp==3.9.5
+aiohappyeyeballs==2.3.4
+    # via aiohttp
+aiohttp==3.10.0
     # via fsspec
 aioitertools==0.11.0
     # via maggma
@@ -25,9 +27,9 @@ attrs==23.2.0
     #   referencing
 bcrypt==4.2.0
     # via paramiko
-boto3==1.34.146
+boto3==1.34.151
     # via maggma
-botocore==1.34.146
+botocore==1.34.151
     # via
     #   boto3
     #   s3transfer
@@ -154,7 +156,7 @@ lightning-utilities==0.11.6
     #   torchmetrics
 livereload==2.7.0
     # via emmet-builders (setup.py)
-maggma==0.69.0
+maggma==0.69.1
     # via
     #   emmet-builders (setup.py)
     #   mp-api
@@ -195,6 +197,7 @@ mdanalysis==2.7.0
     #   emmet-builders (setup.py)
     #   emmet-core
     #   solvation-analysis
+    #   transport-analysis
 mergedeep==1.3.4
     # via
     #   mkdocs
@@ -210,7 +213,7 @@ mkdocs==1.6.0
     #   mkdocstrings
 mkdocs-autorefs==1.0.1
     # via mkdocstrings
-mkdocs-awesome-pages-plugin==2.9.2
+mkdocs-awesome-pages-plugin==2.9.3
     # via emmet-builders (setup.py)
 mkdocs-get-deps==0.2.0
     # via mkdocs
@@ -224,17 +227,17 @@ mkdocs-material-extensions==1.3.1
     #   mkdocs-material
 mkdocs-minify-plugin==0.8.0
     # via emmet-builders (setup.py)
-mkdocstrings[python]==0.25.1
+mkdocstrings[python]==0.25.2
     # via
     #   emmet-builders (setup.py)
     #   mkdocstrings-python
-mkdocstrings-python==1.10.5
+mkdocstrings-python==1.10.7
     # via mkdocstrings
 mmtf-python==1.1.3
     # via mdanalysis
 mongomock==4.1.2
     # via maggma
-monty==2024.7.12
+monty==2024.7.30
     # via
     #   emmet-core
     #   maggma
@@ -248,7 +251,7 @@ mp-api==0.41.2
     # via robocrys
 mpmath==1.3.0
     # via sympy
-mrcfile==1.5.2
+mrcfile==1.5.3
     # via griddataformats
 msgpack==1.0.8
     # via
@@ -259,7 +262,7 @@ multidict==6.0.5
     # via
     #   aiohttp
     #   yarl
-mypy==1.11.0
+mypy==1.11.1
     # via emmet-builders (setup.py)
 mypy-extensions==1.0.0
     # via
@@ -304,6 +307,7 @@ numpy==1.26.4
     #   solvation-analysis
     #   spglib
     #   statsmodels
+    #   tidynamics
     #   torchmetrics
 nvidia-cublas-cu12==12.1.3.1
     # via
@@ -385,7 +389,7 @@ plotly==5.23.0
     #   solvation-analysis
 pluggy==1.5.0
     # via pytest
-pre-commit==3.7.1
+pre-commit==3.8.0
     # via emmet-builders (setup.py)
 psutil==6.0.0
     # via dgl
@@ -410,7 +414,7 @@ pydantic==2.8.2
     #   pydantic-settings
 pydantic-core==2.20.1
     # via pydantic
-pydantic-settings==2.3.4
+pydantic-settings==2.4.0
     # via
     #   emmet-core
     #   maggma
@@ -437,7 +441,7 @@ pymatgen-analysis-alloys==0.0.6
     # via emmet-core
 pymatgen-analysis-diffusion==2023.8.15
     # via emmet-core
-pymdown-extensions==10.8.1
+pymdown-extensions==10.9
     # via
     #   mkdocs-material
     #   mkdocstrings
@@ -449,7 +453,7 @@ pynacl==1.5.0
     # via paramiko
 pyparsing==3.1.2
     # via matplotlib
-pytest==8.3.1
+pytest==8.3.2
     # via
     #   emmet-builders (setup.py)
     #   pytest-cov
@@ -500,7 +504,7 @@ requests==2.32.3
     #   torchdata
 robocrys==0.2.9
     # via emmet-core
-rpds-py==0.19.0
+rpds-py==0.19.1
     # via
     #   jsonschema
     #   referencing
@@ -562,12 +566,14 @@ sympy==1.13.1
     #   torch
 tabulate==0.9.0
     # via pymatgen
-tenacity==8.5.0
+tenacity==9.0.0
     # via plotly
 threadpoolctl==3.5.0
     # via
     #   mdanalysis
     #   scikit-learn
+tidynamics==1.1.2
+    # via transport-analysis
 torch==2.2.1
     # via
     #   chgnet
@@ -576,7 +582,7 @@ torch==2.2.1
     #   pytorch-lightning
     #   torchdata
     #   torchmetrics
-torchdata==0.7.1
+torchdata==0.8.0
     # via dgl
 torchmetrics==1.4.0.post0
     # via
@@ -593,13 +599,15 @@ tqdm==4.66.4
     #   mdanalysis
     #   pymatgen
     #   pytorch-lightning
+transport-analysis==0.1.0
+    # via emmet-builders (setup.py)
 triton==2.2.0
     # via torch
 typeguard==4.3.0
     # via inflect
 types-requests==2.32.0.20240712
     # via emmet-builders (setup.py)
-types-setuptools==71.1.0.20240723
+types-setuptools==71.1.0.20240726
     # via emmet-builders (setup.py)
 typing-extensions==4.12.2
     # via

{emmet-builders-0.84.2rc2 → emmet-builders-0.84.2rc3}/setup.py

@@ -46,6 +46,7 @@ setup(
             "jinja2",
         ],
         "ml": ["emmet-core[ml]"],
+        "openmm": ["transport-analysis>=0.1.0"],
     },
     python_requires=">=3.9",
     license="modified BSD",