emmet-builders 0.76.1__tar.gz → 0.77.0__tar.gz

{emmet-builders-0.76.1 → emmet-builders-0.77.0}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: emmet-builders
-Version: 0.76.1
+Version: 0.77.0
 Summary: Builders for the Emmet Library
 Home-page: https://github.com/materialsproject/emmet
 Author: The Materials Project

{emmet-builders-0.76.1 → emmet-builders-0.77.0}/emmet/builders/materials/electrodes.py

@@ -14,7 +14,7 @@ from pymatgen.entries.compatibility import MaterialsProject2020Compatibility
 from pymatgen.analysis.phase_diagram import PhaseDiagram, Composition
 
 from emmet.core.electrode import InsertionElectrodeDoc, ConversionElectrodeDoc
-from emmet.core.structure_group import StructureGroupDoc, _get_id_num
+from emmet.core.structure_group import StructureGroupDoc, _get_id_lexi
 from emmet.core.utils import jsanitize
 from emmet.builders.settings import EmmetBuildSettings
 
@@ -571,7 +571,7 @@ class ConversionElectrodeBuilder(Builder):
                     for e in pd.entries
                 ]
                 material_ids = list(filter(None, material_ids))
-                lowest_id = min(material_ids, key=_get_id_num)
+                lowest_id = min(material_ids, key=_get_id_lexi)
                 conversion_electrode_doc = (
                     ConversionElectrodeDoc.from_composition_and_pd(
                         comp=v[1],

{emmet-builders-0.76.1 → emmet-builders-0.77.0}/emmet/builders/materials/ml.py

@@ -38,7 +38,7 @@ class MLBuilder(MapBuilder):
                 Defaults to None.
             provenance (dict, optional): Additional provenance information to include in
                 MLDocs. Will be saved in each document so use sparingly. Defaults to None.
-                Set to {} to disable default provenance model_name, model_version, matcalc_version.
+                Set to {} to disable default provenance model, version, matcalc_version.
         """
         self.materials = materials
         self.ml_potential = ml_potential
@@ -55,8 +55,8 @@ class MLBuilder(MapBuilder):
             model_name = {"chgnetcalculator": "chgnet"}.get(model_name, model_name)
             pkg_name = {"m3gnet": "matgl"}.get(model_name, model_name)
             self.provenance = dict(
-                model_name=model_name,
-                model_version=version(pkg_name),
+                model=model_name,
+                version=version(pkg_name),
                 matcalc_version=version("matcalc"),
                 **(provenance or {}),
             )

{emmet-builders-0.76.1 → emmet-builders-0.77.0}/emmet_builders.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: emmet-builders
-Version: 0.76.1
+Version: 0.77.0
 Summary: Builders for the Emmet Library
 Home-page: https://github.com/materialsproject/emmet
 Author: The Materials Project

{emmet-builders-0.76.1 → emmet-builders-0.77.0}/requirements/deployment.txt

@@ -30,9 +30,9 @@ bcrypt==4.1.2
     # via paramiko
 blinker==1.7.0
     # via flask
-boto3==1.34.15
+boto3==1.34.24
     # via maggma
-botocore==1.34.15
+botocore==1.34.24
     # via
     #   boto3
     #   s3transfer
@@ -57,27 +57,27 @@ cryptography==41.0.7
     # via paramiko
 cycler==0.12.1
     # via matplotlib
-cython==3.0.7
+cython==3.0.8
     # via chgnet
 dgl==1.1.3
     # via matgl
-dnspython==2.4.2
+dnspython==2.5.0
     # via
     #   maggma
     #   pymongo
-emmet-core[all,ml]==0.76.0
+emmet-core[all,ml]==0.76.2
     # via emmet-builders (emmet/emmet-builders/setup.py)
 exceptiongroup==1.2.0
     # via anyio
-fastapi==0.108.0
+fastapi==0.109.0
     # via maggma
 filelock==3.13.1
     # via
     #   torch
     #   triton
-flask==3.0.0
+flask==3.0.1
     # via mongogrant
-fonttools==4.47.0
+fonttools==4.47.2
     # via matplotlib
 frozenlist==1.4.1
     # via
@@ -104,7 +104,7 @@ inflect==7.0.0
     # via robocrys
 itsdangerous==2.1.2
     # via flask
-jinja2==3.1.2
+jinja2==3.1.3
     # via
     #   flask
     #   torch
@@ -118,7 +118,7 @@ joblib==1.3.2
     #   pymatgen
     #   pymatgen-analysis-diffusion
     #   scikit-learn
-jsonschema==4.20.0
+jsonschema==4.21.1
     # via maggma
 jsonschema-specifications==2023.12.1
     # via jsonschema
@@ -126,13 +126,13 @@ kiwisolver==1.4.5
     # via matplotlib
 latexcodec==2.0.1
     # via pybtex
-lightning-utilities==0.10.0
+lightning-utilities==0.10.1
     # via
     #   pytorch-lightning
     #   torchmetrics
-maggma==0.60.2
+maggma==0.61.0
     # via emmet-builders (emmet/emmet-builders/setup.py)
-markupsafe==2.1.3
+markupsafe==2.1.4
     # via
     #   jinja2
     #   werkzeug
@@ -230,7 +230,7 @@ nvidia-nvjitlink-cu12==12.3.101
     #   nvidia-cusparse-cu12
 nvidia-nvtx-cu12==12.1.105
     # via torch
-orjson==3.9.10
+orjson==3.9.12
     # via maggma
 packaging==23.2
     # via
@@ -255,7 +255,7 @@ pillow==10.2.0
     # via matplotlib
 plotly==5.18.0
     # via pymatgen
-psutil==5.9.7
+psutil==5.9.8
     # via dgl
 pubchempy==1.0.4
     # via robocrys
@@ -336,7 +336,7 @@ requests==2.31.0
     #   pymatgen
 robocrys==0.2.8
     # via emmet-core
-rpds-py==0.16.2
+rpds-py==0.17.1
     # via
     #   jsonschema
     #   referencing
@@ -349,9 +349,9 @@ ruamel-yaml-clib==0.2.8
     # via ruamel-yaml
 s3transfer==0.10.0
     # via boto3
-scikit-learn==1.3.2
+scikit-learn==1.4.0
     # via matminer
-scipy==1.11.4
+scipy==1.12.0
     # via
     #   -r python/requirements.txt
     #   ase
@@ -380,7 +380,7 @@ spglib==2.2.0
     #   seekpath
 sshtunnel==0.4.0
     # via maggma
-starlette==0.32.0.post1
+starlette==0.35.1
     # via fastapi
 sympy==1.12
     # via
@@ -399,7 +399,7 @@ torch==2.1.2
     #   matgl
     #   pytorch-lightning
     #   torchmetrics
-torchmetrics==1.2.1
+torchmetrics==1.3.0.post0
     # via pytorch-lightning
 tqdm==4.66.1
     # via
@@ -429,7 +429,7 @@ urllib3==2.0.7
     # via
     #   botocore
     #   requests
-uvicorn==0.25.0
+uvicorn==0.27.0
     # via maggma
 werkzeug==3.0.1
     # via flask

{emmet-builders-0.76.1 → emmet-builders-0.77.0}/requirements/ubuntu-latest_py3.10.txt

@@ -30,9 +30,9 @@ bcrypt==4.1.2
     # via paramiko
 blinker==1.7.0
     # via flask
-boto3==1.34.15
+boto3==1.34.23
     # via maggma
-botocore==1.34.15
+botocore==1.34.23
     # via
     #   boto3
     #   s3transfer
@@ -57,27 +57,27 @@ cryptography==41.0.7
     # via paramiko
 cycler==0.12.1
     # via matplotlib
-cython==3.0.7
+cython==3.0.8
     # via chgnet
 dgl==1.1.3
     # via matgl
-dnspython==2.4.2
+dnspython==2.5.0
     # via
     #   maggma
     #   pymongo
-emmet-core[all,ml]==0.75.3
+emmet-core[all,ml]==0.76.2
     # via emmet-builders (setup.py)
 exceptiongroup==1.2.0
     # via anyio
-fastapi==0.108.0
+fastapi==0.109.0
     # via maggma
 filelock==3.13.1
     # via
     #   torch
     #   triton
-flask==3.0.0
+flask==3.0.1
     # via mongogrant
-fonttools==4.47.0
+fonttools==4.47.2
     # via matplotlib
 frozenlist==1.4.1
     # via
@@ -104,7 +104,7 @@ inflect==7.0.0
     # via robocrys
 itsdangerous==2.1.2
     # via flask
-jinja2==3.1.2
+jinja2==3.1.3
     # via
     #   flask
     #   torch
@@ -118,7 +118,7 @@ joblib==1.3.2
     #   pymatgen
     #   pymatgen-analysis-diffusion
     #   scikit-learn
-jsonschema==4.20.0
+jsonschema==4.21.1
     # via maggma
 jsonschema-specifications==2023.12.1
     # via jsonschema
@@ -126,13 +126,13 @@ kiwisolver==1.4.5
     # via matplotlib
 latexcodec==2.0.1
     # via pybtex
-lightning-utilities==0.10.0
+lightning-utilities==0.10.1
     # via
     #   pytorch-lightning
     #   torchmetrics
-maggma==0.60.2
+maggma==0.61.0
     # via emmet-builders (setup.py)
-markupsafe==2.1.3
+markupsafe==2.1.4
     # via
     #   jinja2
     #   werkzeug
@@ -228,7 +228,7 @@ nvidia-nvjitlink-cu12==12.3.101
     #   nvidia-cusparse-cu12
 nvidia-nvtx-cu12==12.1.105
     # via torch
-orjson==3.9.10
+orjson==3.9.12
     # via maggma
 packaging==23.2
     # via
@@ -252,7 +252,7 @@ pillow==10.2.0
     # via matplotlib
 plotly==5.18.0
     # via pymatgen
-psutil==5.9.7
+psutil==5.9.8
     # via dgl
 pubchempy==1.0.4
     # via robocrys
@@ -333,7 +333,7 @@ requests==2.31.0
     #   pymatgen
 robocrys==0.2.8
     # via emmet-core
-rpds-py==0.16.2
+rpds-py==0.17.1
     # via
     #   jsonschema
     #   referencing
@@ -346,9 +346,9 @@ ruamel-yaml-clib==0.2.8
     # via ruamel-yaml
 s3transfer==0.10.0
     # via boto3
-scikit-learn==1.3.2
+scikit-learn==1.4.0
     # via matminer
-scipy==1.11.4
+scipy==1.12.0
     # via
     #   ase
     #   dgl
@@ -376,7 +376,7 @@ spglib==2.2.0
     #   seekpath
 sshtunnel==0.4.0
     # via maggma
-starlette==0.32.0.post1
+starlette==0.35.1
     # via fastapi
 sympy==1.12
     # via
@@ -395,7 +395,7 @@ torch==2.1.2
     #   matgl
     #   pytorch-lightning
     #   torchmetrics
-torchmetrics==1.2.1
+torchmetrics==1.3.0.post0
     # via pytorch-lightning
 tqdm==4.66.1
     # via
@@ -425,7 +425,7 @@ urllib3==2.0.7
     # via
     #   botocore
     #   requests
-uvicorn==0.25.0
+uvicorn==0.26.0
     # via maggma
 werkzeug==3.0.1
     # via flask

{emmet-builders-0.76.1 → emmet-builders-0.77.0}/requirements/ubuntu-latest_py3.10_extras.txt

@@ -30,9 +30,9 @@ bcrypt==4.1.2
     # via paramiko
 blinker==1.7.0
     # via flask
-boto3==1.34.15
+boto3==1.34.23
     # via maggma
-botocore==1.34.15
+botocore==1.34.23
     # via
     #   boto3
     #   s3transfer
@@ -71,23 +71,23 @@ csscompressor==0.9.5
     # via mkdocs-minify-plugin
 cycler==0.12.1
     # via matplotlib
-cython==3.0.7
+cython==3.0.8
     # via chgnet
 dgl==1.1.3
     # via matgl
 distlib==0.3.8
     # via virtualenv
-dnspython==2.4.2
+dnspython==2.5.0
     # via
     #   maggma
     #   pymongo
-emmet-core[all,ml]==0.75.3
+emmet-core[all,ml]==0.76.2
     # via emmet-builders (setup.py)
 exceptiongroup==1.2.0
     # via
     #   anyio
     #   pytest
-fastapi==0.108.0
+fastapi==0.109.0
     # via maggma
 filelock==3.13.1
     # via
@@ -96,9 +96,9 @@ filelock==3.13.1
     #   virtualenv
 flake8==7.0.0
     # via emmet-builders (setup.py)
-flask==3.0.0
+flask==3.0.1
     # via mongogrant
-fonttools==4.47.0
+fonttools==4.47.2
     # via matplotlib
 frozenlist==1.4.1
     # via
@@ -114,7 +114,7 @@ future==0.18.3
     #   uncertainties
 ghp-import==2.1.0
     # via mkdocs
-griffe==0.38.1
+griffe==0.39.1
     # via mkdocstrings-python
 h11==0.14.0
     # via uvicorn
@@ -135,7 +135,7 @@ iniconfig==2.0.0
     # via pytest
 itsdangerous==2.1.2
     # via flask
-jinja2==3.1.2
+jinja2==3.1.3
     # via
     #   emmet-builders (setup.py)
     #   flask
@@ -155,7 +155,7 @@ joblib==1.3.2
     #   scikit-learn
 jsmin==3.0.1
     # via mkdocs-minify-plugin
-jsonschema==4.20.0
+jsonschema==4.21.1
     # via maggma
 jsonschema-specifications==2023.12.1
     # via jsonschema
@@ -163,22 +163,22 @@ kiwisolver==1.4.5
     # via matplotlib
 latexcodec==2.0.1
     # via pybtex
-lightning-utilities==0.10.0
+lightning-utilities==0.10.1
     # via
     #   pytorch-lightning
     #   torchmetrics
 livereload==2.6.3
     # via emmet-builders (setup.py)
-maggma==0.60.2
+maggma==0.61.0
     # via emmet-builders (setup.py)
-markdown==3.5.1
+markdown==3.5.2
     # via
     #   mkdocs
     #   mkdocs-autorefs
     #   mkdocs-material
     #   mkdocstrings
     #   pymdown-extensions
-markupsafe==2.1.3
+markupsafe==2.1.4
     # via
     #   jinja2
     #   mkdocs
@@ -319,7 +319,7 @@ nvidia-nvjitlink-cu12==12.3.101
     #   nvidia-cusparse-cu12
 nvidia-nvtx-cu12==12.1.105
     # via torch
-orjson==3.9.10
+orjson==3.9.12
     # via maggma
 packaging==23.2
     # via
@@ -356,7 +356,7 @@ pluggy==1.3.0
     # via pytest
 pre-commit==3.6.0
     # via emmet-builders (setup.py)
-psutil==5.9.7
+psutil==5.9.8
     # via dgl
 pubchempy==1.0.4
     # via robocrys
@@ -465,7 +465,7 @@ requests==2.31.0
     #   pymatgen
 robocrys==0.2.8
     # via emmet-core
-rpds-py==0.16.2
+rpds-py==0.17.1
     # via
     #   jsonschema
     #   referencing
@@ -478,9 +478,9 @@ ruamel-yaml-clib==0.2.8
     # via ruamel-yaml
 s3transfer==0.10.0
     # via boto3
-scikit-learn==1.3.2
+scikit-learn==1.4.0
     # via matminer
-scipy==1.11.4
+scipy==1.12.0
     # via
     #   ase
     #   dgl
@@ -511,7 +511,7 @@ spglib==2.2.0
     #   seekpath
 sshtunnel==0.4.0
     # via maggma
-starlette==0.32.0.post1
+starlette==0.35.1
     # via fastapi
 sympy==1.12
     # via
@@ -535,7 +535,7 @@ torch==2.1.2
     #   matgl
     #   pytorch-lightning
     #   torchmetrics
-torchmetrics==1.2.1
+torchmetrics==1.3.0.post0
     # via pytorch-lightning
 tornado==6.4
     # via livereload
@@ -550,7 +550,7 @@ triton==2.1.0
     # via torch
 types-requests==2.31.0.20240106
     # via emmet-builders (setup.py)
-types-setuptools==69.0.0.20240106
+types-setuptools==69.0.0.20240115
     # via emmet-builders (setup.py)
 typing-extensions==4.9.0
     # via
@@ -573,7 +573,7 @@ urllib3==2.0.7
     #   botocore
     #   requests
     #   types-requests
-uvicorn==0.25.0
+uvicorn==0.26.0
     # via maggma
 virtualenv==20.25.0
     # via pre-commit

{emmet-builders-0.76.1 → emmet-builders-0.77.0}/requirements/ubuntu-latest_py3.11.txt

@@ -28,9 +28,9 @@ bcrypt==4.1.2
     # via paramiko
 blinker==1.7.0
     # via flask
-boto3==1.34.15
+boto3==1.34.23
     # via maggma
-botocore==1.34.15
+botocore==1.34.23
     # via
     #   boto3
     #   s3transfer
@@ -55,25 +55,25 @@ cryptography==41.0.7
     # via paramiko
 cycler==0.12.1
     # via matplotlib
-cython==3.0.7
+cython==3.0.8
     # via chgnet
 dgl==1.1.3
     # via matgl
-dnspython==2.4.2
+dnspython==2.5.0
     # via
     #   maggma
     #   pymongo
-emmet-core[all,ml]==0.75.3
+emmet-core[all,ml]==0.76.2
     # via emmet-builders (setup.py)
-fastapi==0.108.0
+fastapi==0.109.0
     # via maggma
 filelock==3.13.1
     # via
     #   torch
     #   triton
-flask==3.0.0
+flask==3.0.1
     # via mongogrant
-fonttools==4.47.0
+fonttools==4.47.2
     # via matplotlib
 frozenlist==1.4.1
     # via
@@ -100,7 +100,7 @@ inflect==7.0.0
     # via robocrys
 itsdangerous==2.1.2
     # via flask
-jinja2==3.1.2
+jinja2==3.1.3
     # via
     #   flask
     #   torch
@@ -114,7 +114,7 @@ joblib==1.3.2
     #   pymatgen
     #   pymatgen-analysis-diffusion
     #   scikit-learn
-jsonschema==4.20.0
+jsonschema==4.21.1
     # via maggma
 jsonschema-specifications==2023.12.1
     # via jsonschema
@@ -122,13 +122,13 @@ kiwisolver==1.4.5
     # via matplotlib
 latexcodec==2.0.1
     # via pybtex
-lightning-utilities==0.10.0
+lightning-utilities==0.10.1
     # via
     #   pytorch-lightning
     #   torchmetrics
-maggma==0.60.2
+maggma==0.61.0
     # via emmet-builders (setup.py)
-markupsafe==2.1.3
+markupsafe==2.1.4
     # via
     #   jinja2
     #   werkzeug
@@ -224,7 +224,7 @@ nvidia-nvjitlink-cu12==12.3.101
     #   nvidia-cusparse-cu12
 nvidia-nvtx-cu12==12.1.105
     # via torch
-orjson==3.9.10
+orjson==3.9.12
     # via maggma
 packaging==23.2
     # via
@@ -248,7 +248,7 @@ pillow==10.2.0
     # via matplotlib
 plotly==5.18.0
     # via pymatgen
-psutil==5.9.7
+psutil==5.9.8
     # via dgl
 pubchempy==1.0.4
     # via robocrys
@@ -329,7 +329,7 @@ requests==2.31.0
     #   pymatgen
 robocrys==0.2.8
     # via emmet-core
-rpds-py==0.16.2
+rpds-py==0.17.1
     # via
     #   jsonschema
     #   referencing
@@ -342,9 +342,9 @@ ruamel-yaml-clib==0.2.8
     # via ruamel-yaml
 s3transfer==0.10.0
     # via boto3
-scikit-learn==1.3.2
+scikit-learn==1.4.0
     # via matminer
-scipy==1.11.4
+scipy==1.12.0
     # via
     #   ase
     #   dgl
@@ -372,7 +372,7 @@ spglib==2.2.0
     #   seekpath
 sshtunnel==0.4.0
     # via maggma
-starlette==0.32.0.post1
+starlette==0.35.1
     # via fastapi
 sympy==1.12
     # via
@@ -391,7 +391,7 @@ torch==2.1.2
     #   matgl
     #   pytorch-lightning
     #   torchmetrics
-torchmetrics==1.2.1
+torchmetrics==1.3.0.post0
     # via pytorch-lightning
 tqdm==4.66.1
     # via
@@ -419,7 +419,7 @@ urllib3==2.0.7
     # via
     #   botocore
     #   requests
-uvicorn==0.25.0
+uvicorn==0.26.0
     # via maggma
 werkzeug==3.0.1
     # via flask