emmet-builders 0.84.4__tar.gz → 0.84.6__tar.gz

{emmet_builders-0.84.4/emmet_builders.egg-info → emmet_builders-0.84.6}/PKG-INFO

@@ -1,12 +1,12 @@
-Metadata-Version: 2.1
+Metadata-Version: 2.4
 Name: emmet-builders
-Version: 0.84.4
+Version: 0.84.6
 Summary: Builders for the Emmet Library
 Home-page: https://github.com/materialsproject/emmet
 Author: The Materials Project
 Author-email: feedback@materialsproject.org
 License: modified BSD
-Requires-Python: >=3.9
+Requires-Python: >=3.10
 Description-Content-Type: text/markdown
 Requires-Dist: emmet-core[all]
 Requires-Dist: maggma>=0.57.6
@@ -40,6 +40,16 @@ Provides-Extra: ml
 Requires-Dist: emmet-core[ml]; extra == "ml"
 Provides-Extra: openmm
 Requires-Dist: transport-analysis>=0.1.0; extra == "openmm"
+Dynamic: author
+Dynamic: author-email
+Dynamic: description
+Dynamic: description-content-type
+Dynamic: home-page
+Dynamic: license
+Dynamic: provides-extra
+Dynamic: requires-dist
+Dynamic: requires-python
+Dynamic: summary
 
 # ![Emmet](docs/images/logo_w_text.svg)
 

{emmet_builders-0.84.4 → emmet_builders-0.84.6}/emmet/builders/materials/ml.py

@@ -3,7 +3,7 @@ from typing import TYPE_CHECKING, Optional, Union
 
 from maggma.builders.map_builder import MapBuilder
 from maggma.core import Store
-from matcalc.utils import get_universal_calculator
+from matcalc import PESCalculator
 from pymatgen.core import Structure
 
 from emmet.core.ml import MLDoc
@@ -43,7 +43,7 @@ class MLBuilder(MapBuilder):
         self.materials = materials
         self.ml_potential = ml_potential
         self.kwargs = kwargs
-        self.model = get_universal_calculator(model, **(model_kwargs or {}))
+        self.model = PESCalculator.load_universal(model, **(model_kwargs or {}))
         self.prop_kwargs = prop_kwargs or {}
 
         if provenance == {}:

{emmet_builders-0.84.4 → emmet_builders-0.84.6}/emmet/builders/vasp/materials.py

@@ -186,6 +186,7 @@ class MaterialsBuilder(Builder):
             # needed for run_type and task_type
             "calcs_reversed.input.parameters",
             "calcs_reversed.input.incar",
+            "calcs_reversed.run_type",
             "orig_inputs",
             "input.structure",
             # needed for entry from task_doc

{emmet_builders-0.84.4 → emmet_builders-0.84.6/emmet_builders.egg-info}/PKG-INFO

@@ -1,12 +1,12 @@
-Metadata-Version: 2.1
+Metadata-Version: 2.4
 Name: emmet-builders
-Version: 0.84.4
+Version: 0.84.6
 Summary: Builders for the Emmet Library
 Home-page: https://github.com/materialsproject/emmet
 Author: The Materials Project
 Author-email: feedback@materialsproject.org
 License: modified BSD
-Requires-Python: >=3.9
+Requires-Python: >=3.10
 Description-Content-Type: text/markdown
 Requires-Dist: emmet-core[all]
 Requires-Dist: maggma>=0.57.6
@@ -40,6 +40,16 @@ Provides-Extra: ml
 Requires-Dist: emmet-core[ml]; extra == "ml"
 Provides-Extra: openmm
 Requires-Dist: transport-analysis>=0.1.0; extra == "openmm"
+Dynamic: author
+Dynamic: author-email
+Dynamic: description
+Dynamic: description-content-type
+Dynamic: home-page
+Dynamic: license
+Dynamic: provides-extra
+Dynamic: requires-dist
+Dynamic: requires-python
+Dynamic: summary
 
 # ![Emmet](docs/images/logo_w_text.svg)
 

{emmet_builders-0.84.4 → emmet_builders-0.84.6}/requirements/ubuntu-latest_py3.10.txt

@@ -8,34 +8,34 @@ aioitertools==0.12.0
     # via maggma
 annotated-types==0.7.0
     # via pydantic
-ase==3.23.0
+ase==3.24.0
     # via
     #   matcalc
     #   pymatgen-analysis-diffusion
-attrs==24.2.0
+attrs==25.3.0
     # via
     #   jsonlines
     #   jsonschema
     #   referencing
-bcrypt==4.2.1
+bcrypt==4.3.0
     # via paramiko
-boto3==1.35.78
+boto3==1.37.23
     # via maggma
-botocore==1.35.78
+botocore==1.37.23
     # via
     #   boto3
     #   s3transfer
-certifi==2024.8.30
+certifi==2025.1.31
     # via requests
 cffi==1.17.1
     # via
     #   cryptography
     #   pynacl
-charset-normalizer==3.4.0
+charset-normalizer==3.4.1
     # via requests
 contourpy==1.3.1
     # via matplotlib
-cryptography==44.0.0
+cryptography==44.0.2
     # via paramiko
 cycler==0.12.1
     # via matplotlib
@@ -43,27 +43,31 @@ dnspython==2.7.0
     # via
     #   maggma
     #   pymongo
-emmet-core[all]==0.84.2
+emmet-core[all]==0.84.5
     # via
     #   emmet-builders (setup.py)
     #   mp-api
 exceptiongroup==1.2.2
     # via pytest
-fasteners==0.19
+filelock==3.18.0
     # via mdanalysis
-fonttools==4.55.3
+fonttools==4.56.0
     # via matplotlib
+fsspec==2025.3.1
+    # via matcalc
 griddataformats==1.0.2
     # via mdanalysis
-h5py==3.12.1
-    # via phonopy
+h5py==3.13.0
+    # via
+    #   phono3py
+    #   phonopy
 idna==3.10
     # via requests
-imageio==2.36.1
+imageio==2.37.0
     # via scikit-image
-inflect==7.4.0
+inflect==7.5.0
     # via robocrys
-iniconfig==2.0.0
+iniconfig==2.1.0
     # via pytest
 jmespath==1.0.1
     # via
@@ -82,48 +86,43 @@ jsonschema==4.23.0
     # via maggma
 jsonschema-specifications==2024.10.1
     # via jsonschema
-kiwisolver==1.4.7
+kiwisolver==1.4.8
     # via matplotlib
 latexcodec==3.0.0
     # via pybtex
 lazy-loader==0.4
     # via scikit-image
-maggma==0.70.0
+maggma==0.71.5
     # via
     #   emmet-builders (setup.py)
     #   mp-api
-matcalc==0.0.4
+matcalc==0.3.2
     # via emmet-core
 matminer==0.9.3
     # via
     #   emmet-builders (setup.py)
     #   robocrys
-matplotlib==3.9.3
+matplotlib==3.10.1
     # via
     #   ase
     #   mdanalysis
-    #   pathsimanalysis
+    #   phono3py
     #   phonopy
     #   pymatgen
     #   seaborn
     #   solvation-analysis
 mda-xdrlib==0.2.0
     # via mdanalysis
-mdahole2==0.5.0
-    # via mdanalysis
-mdanalysis==2.8.0
+mdanalysis==2.9.0
     # via
     #   emmet-builders (setup.py)
     #   emmet-core
-    #   mdahole2
-    #   pathsimanalysis
     #   solvation-analysis
-    #   waterdynamics
 mmtf-python==1.1.3
     # via mdanalysis
 mongomock==4.3.0
     # via maggma
-monty==2024.12.10
+monty==2025.3.3
     # via
     #   emmet-core
     #   maggma
@@ -131,21 +130,23 @@ monty==2024.12.10
     #   mp-api
     #   pymatgen
     #   robocrys
-more-itertools==10.5.0
+more-itertools==10.6.0
     # via inflect
-mp-api==0.43.0
+mp-api==0.45.3
     # via robocrys
 mp-pyrho==0.4.5
     # via pymatgen-analysis-defects
 mpmath==1.3.0
     # via sympy
-mrcfile==1.5.3
+mrcfile==1.5.4
     # via griddataformats
 msgpack==1.1.0
     # via
     #   maggma
     #   mmtf-python
     #   mp-api
+narwhals==1.32.0
+    # via plotly
 networkx==3.4.2
     # via
     #   pymatgen
@@ -160,14 +161,15 @@ numpy==1.26.4
     #   h5py
     #   imageio
     #   maggma
+    #   matcalc
     #   matminer
     #   matplotlib
     #   mdanalysis
     #   monty
     #   mrcfile
     #   pandas
-    #   pathsimanalysis
     #   patsy
+    #   phono3py
     #   phonopy
     #   pymatgen
     #   pymatgen-analysis-defects
@@ -185,8 +187,7 @@ numpy==1.26.4
     #   statsmodels
     #   symfc
     #   tifffile
-    #   waterdynamics
-orjson==3.10.12
+orjson==3.10.16
     # via maggma
 packaging==24.2
     # via
@@ -208,21 +209,23 @@ pandas==2.2.3
     #   seaborn
     #   solvation-analysis
     #   statsmodels
-paramiko==3.5.0
+paramiko==3.5.1
     # via sshtunnel
-pathsimanalysis==1.2.0
-    # via mdanalysis
 patsy==1.0.1
     # via statsmodels
-phonopy==2.32.0
+phono3py==3.15.0
     # via matcalc
-pillow==11.0.0
+phonopy==2.38.0
+    # via
+    #   matcalc
+    #   phono3py
+pillow==11.1.0
     # via
     #   imageio
     #   matplotlib
     #   rdkit
     #   scikit-image
-plotly==5.24.1
+plotly==6.0.1
     # via
     #   pymatgen
     #   solvation-analysis
@@ -237,20 +240,20 @@ pybtex==0.24.0
     #   robocrys
 pycparser==2.22
     # via cffi
-pydantic==2.10.3
+pydantic==2.11.1
     # via
     #   emmet-core
     #   maggma
     #   pydantic-settings
-pydantic-core==2.27.1
+pydantic-core==2.33.0
     # via pydantic
-pydantic-settings==2.6.1
+pydantic-settings==2.8.1
     # via
     #   emmet-core
     #   maggma
-pydash==8.0.4
+pydash==8.0.5
     # via maggma
-pymatgen==2024.11.13
+pymatgen==2025.3.10
     # via
     #   emmet-core
     #   matcalc
@@ -263,7 +266,7 @@ pymatgen==2024.11.13
     #   robocrys
 pymatgen-analysis-alloys==0.0.7
     # via emmet-core
-pymatgen-analysis-defects==2024.10.22
+pymatgen-analysis-defects==2025.1.18
     # via emmet-core
 pymatgen-analysis-diffusion==2024.7.15
     # via emmet-core
@@ -273,9 +276,9 @@ pymongo==4.10.1
     #   matminer
 pynacl==1.5.0
     # via paramiko
-pyparsing==3.2.0
+pyparsing==3.2.3
     # via matplotlib
-pytest==8.3.4
+pytest==8.3.5
     # via solvation-analysis
 python-dateutil==2.9.0.post0
     # via
@@ -283,21 +286,22 @@ python-dateutil==2.9.0.post0
     #   maggma
     #   matplotlib
     #   pandas
-python-dotenv==1.0.1
+python-dotenv==1.1.0
     # via pydantic-settings
-pytz==2024.2
+pytz==2025.2
     # via
     #   mongomock
     #   pandas
 pyyaml==6.0.2
     # via
+    #   phono3py
     #   phonopy
     #   pybtex
-pyzmq==26.2.0
+pyzmq==26.3.0
     # via maggma
-rdkit==2024.3.6
+rdkit==2024.9.6
     # via solvation-analysis
-referencing==0.35.1
+referencing==0.36.2
     # via
     #   jsonschema
     #   jsonschema-specifications
@@ -308,11 +312,11 @@ requests==2.32.3
     #   pymatgen
 robocrys==0.2.10
     # via emmet-core
-rpds-py==0.22.3
+rpds-py==0.24.0
     # via
     #   jsonschema
     #   referencing
-ruamel-yaml==0.18.6
+ruamel-yaml==0.18.10
     # via
     #   maggma
     #   monty
@@ -320,18 +324,20 @@ ruamel-yaml==0.18.6
     #   robocrys
 ruamel-yaml-clib==0.2.12
     # via ruamel-yaml
-s3transfer==0.10.4
+s3transfer==0.11.4
     # via boto3
-scikit-image==0.24.0
+scikit-image==0.25.2
     # via pymatgen-analysis-defects
-scikit-learn==1.6.0
-    # via matminer
-scipy==1.14.1
+scikit-learn==1.6.1
+    # via
+    #   matcalc
+    #   matminer
+scipy==1.15.2
     # via
     #   ase
     #   griddataformats
     #   mdanalysis
-    #   pathsimanalysis
+    #   phono3py
     #   pymatgen
     #   robocrys
     #   scikit-image
@@ -345,20 +351,21 @@ seekpath==2.1.0
     # via emmet-core
 sentinels==1.0.0
     # via mongomock
-shapely==2.0.6
+shapely==2.0.7
     # via pymatgen-analysis-alloys
 six==1.17.0
     # via
     #   pybtex
     #   python-dateutil
-smart-open==7.0.5
+smart-open==7.1.0
     # via mp-api
 solvation-analysis==0.4.1
     # via
     #   emmet-builders (setup.py)
     #   emmet-core
-spglib==2.5.0
+spglib==2.6.0
     # via
+    #   phono3py
     #   phonopy
     #   pymatgen
     #   robocrys
@@ -368,7 +375,7 @@ sshtunnel==0.4.0
     # via maggma
 statsmodels==0.14.4
     # via solvation-analysis
-symfc==1.1.6
+symfc==1.3.4
     # via phonopy
 sympy==1.13.3
     # via
@@ -376,13 +383,11 @@ sympy==1.13.3
     #   pymatgen
 tabulate==0.9.0
     # via pymatgen
-tenacity==9.0.0
-    # via plotly
-threadpoolctl==3.5.0
+threadpoolctl==3.6.0
     # via
     #   mdanalysis
     #   scikit-learn
-tifffile==2024.9.20
+tifffile==2025.3.30
     # via scikit-image
 tomli==2.2.1
     # via pytest
@@ -392,27 +397,30 @@ tqdm==4.67.1
     #   matminer
     #   mdanalysis
     #   pymatgen
-typeguard==4.4.1
+typeguard==4.4.2
     # via inflect
-typing-extensions==4.12.2
+typing-extensions==4.13.0
     # via
     #   emmet-core
     #   mp-api
     #   pydantic
     #   pydantic-core
     #   pydash
+    #   referencing
+    #   spglib
     #   typeguard
-tzdata==2024.2
+    #   typing-inspection
+typing-inspection==0.4.0
+    # via pydantic
+tzdata==2025.2
     # via pandas
 uncertainties==3.2.2
     # via pymatgen
-urllib3==2.2.3
+urllib3==2.3.0
     # via
     #   botocore
     #   requests
-waterdynamics==1.2.0
-    # via mdanalysis
-wrapt==1.17.0
+wrapt==1.17.2
     # via smart-open
 
 # The following packages are considered to be unsafe in a requirements file: