emmet-builders 0.84.6rc5__tar.gz → 0.84.7__tar.gz

{emmet_builders-0.84.6rc5/emmet_builders.egg-info → emmet_builders-0.84.7}/PKG-INFO

@@ -1,6 +1,6 @@
-Metadata-Version: 2.2
+Metadata-Version: 2.4
 Name: emmet-builders
-Version: 0.84.6rc5
+Version: 0.84.7
 Summary: Builders for the Emmet Library
 Home-page: https://github.com/materialsproject/emmet
 Author: The Materials Project

{emmet_builders-0.84.6rc5 → emmet_builders-0.84.7}/emmet/builders/materials/ml.py

@@ -3,14 +3,26 @@ 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
+
+try:
+    from matcalc import PESCalculator
+
+    matcalc_installed = True
+except ImportError:
+    matcalc_installed = False
+
 from pymatgen.core import Structure
 
 from emmet.core.ml import MLDoc
 from emmet.core.utils import jsanitize
 
 if TYPE_CHECKING:
-    from ase.calculators.calculator import Calculator
+    try:
+        from ase.calculators.calculator import Calculator
+
+        ase_installed = True
+    except ImportError:
+        ase_installed = False
 
 
 class MLBuilder(MapBuilder):
@@ -40,10 +52,14 @@ class MLBuilder(MapBuilder):
                 MLDocs. Will be saved in each document so use sparingly. Defaults to None.
                 Set to {} to disable default provenance model, version, matcalc_version.
         """
+
+        if not matcalc_installed or not ase_installed:
+            raise ImportError("Please `pip install matcalc` to use the MLBuilder.")
+
         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-0.84.6rc5 → emmet_builders-0.84.7}/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-0.84.6rc5 → emmet_builders-0.84.7/emmet_builders.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
-Metadata-Version: 2.2
+Metadata-Version: 2.4
 Name: emmet-builders
-Version: 0.84.6rc5
+Version: 0.84.7
 Summary: Builders for the Emmet Library
 Home-page: https://github.com/materialsproject/emmet
 Author: The Materials Project

{emmet_builders-0.84.6rc5 → emmet_builders-0.84.7}/emmet_builders.egg-info/SOURCES.txt

@@ -57,10 +57,10 @@ emmet_builders.egg-info/not-zip-safe
 emmet_builders.egg-info/requires.txt
 emmet_builders.egg-info/top_level.txt
 requirements/deployment.txt
-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_py3.12.txt
+requirements/ubuntu-latest_py3.12_extras.txt
 tests/__init__.py
 tests/conftest.py
 tests/test_absorption.py

{emmet_builders-0.84.6rc5 → emmet_builders-0.84.7}/requirements/ubuntu-latest_py3.11.txt

@@ -8,34 +8,34 @@ aioitertools==0.12.0
     # via maggma
 annotated-types==0.7.0
     # via pydantic
-ase==3.24.0
+ase==3.25.0
     # via
     #   matcalc
     #   pymatgen-analysis-diffusion
-attrs==25.1.0
+attrs==25.3.0
     # via
     #   jsonlines
     #   jsonschema
     #   referencing
-bcrypt==4.2.1
+bcrypt==4.3.0
     # via paramiko
-boto3==1.36.25
+boto3==1.38.35
     # via maggma
-botocore==1.36.25
+botocore==1.38.35
     # via
     #   boto3
     #   s3transfer
-certifi==2025.1.31
+certifi==2025.4.26
     # via requests
 cffi==1.17.1
     # via
     #   cryptography
     #   pynacl
-charset-normalizer==3.4.1
+charset-normalizer==3.4.2
     # via requests
-contourpy==1.3.1
+contourpy==1.3.2
     # via matplotlib
-cryptography==44.0.1
+cryptography==45.0.4
     # via paramiko
 cycler==0.12.1
     # via matplotlib
@@ -43,17 +43,17 @@ dnspython==2.7.0
     # via
     #   maggma
     #   pymongo
-emmet-core[all]==0.84.5
-    # via
-    #   emmet-builders (setup.py)
-    #   mp-api
-fasteners==0.19
+emmet-core[all]==0.84.6
+    # via emmet-builders (setup.py)
+filelock==3.18.0
     # via mdanalysis
-fonttools==4.56.0
+fonttools==4.58.2
     # via matplotlib
+fsspec==2025.5.1
+    # via matcalc
 griddataformats==1.0.2
     # via mdanalysis
-h5py==3.13.0
+h5py==3.14.0
     # via phonopy
 idna==3.10
     # via requests
@@ -61,13 +61,13 @@ imageio==2.37.0
     # via scikit-image
 inflect==7.5.0
     # via robocrys
-iniconfig==2.0.0
+iniconfig==2.1.0
     # via pytest
 jmespath==1.0.1
     # via
     #   boto3
     #   botocore
-joblib==1.4.2
+joblib==1.5.1
     # via
     #   matcalc
     #   mdanalysis
@@ -76,9 +76,9 @@ joblib==1.4.2
     #   scikit-learn
 jsonlines==4.0.0
     # via maggma
-jsonschema==4.23.0
+jsonschema==4.24.0
     # via maggma
-jsonschema-specifications==2024.10.1
+jsonschema-specifications==2025.4.1
     # via jsonschema
 kiwisolver==1.4.8
     # via matplotlib
@@ -86,53 +86,42 @@ latexcodec==3.0.0
     # via pybtex
 lazy-loader==0.4
     # via scikit-image
-maggma==0.71.4
-    # via
-    #   emmet-builders (setup.py)
-    #   mp-api
-matcalc==0.0.4
+maggma==0.71.5
+    # via emmet-builders (setup.py)
+matcalc==0.3.1
     # via emmet-core
 matminer==0.9.3
     # via
     #   emmet-builders (setup.py)
     #   robocrys
-matplotlib==3.10.0
+matplotlib==3.10.3
     # via
     #   ase
     #   mdanalysis
-    #   pathsimanalysis
     #   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==2025.1.9
+monty==2025.3.3
     # via
     #   emmet-core
     #   maggma
     #   matminer
-    #   mp-api
     #   pymatgen
     #   robocrys
-more-itertools==10.6.0
+more-itertools==10.7.0
     # via inflect
-mp-api==0.45.2
-    # via robocrys
 mp-pyrho==0.4.5
     # via pymatgen-analysis-defects
 mpmath==1.3.0
@@ -143,10 +132,9 @@ msgpack==1.1.0
     # via
     #   maggma
     #   mmtf-python
-    #   mp-api
-narwhals==1.27.1
+narwhals==1.42.0
     # via plotly
-networkx==3.4.2
+networkx==3.5
     # via
     #   pymatgen
     #   robocrys
@@ -155,18 +143,17 @@ numpy==1.26.4
     # via
     #   ase
     #   contourpy
-    #   emmet-core
     #   griddataformats
     #   h5py
     #   imageio
     #   maggma
+    #   matcalc
     #   matminer
     #   matplotlib
     #   mdanalysis
     #   monty
     #   mrcfile
     #   pandas
-    #   pathsimanalysis
     #   patsy
     #   phonopy
     #   pymatgen
@@ -185,10 +172,9 @@ numpy==1.26.4
     #   statsmodels
     #   symfc
     #   tifffile
-    #   waterdynamics
-orjson==3.10.15
+orjson==3.10.18
     # via maggma
-packaging==24.2
+packaging==25.0
     # via
     #   lazy-loader
     #   matplotlib
@@ -200,7 +186,7 @@ packaging==24.2
     #   statsmodels
 palettable==3.3.3
     # via pymatgen
-pandas==2.2.3
+pandas==2.3.0
     # via
     #   maggma
     #   matminer
@@ -210,23 +196,21 @@ pandas==2.2.3
     #   statsmodels
 paramiko==3.5.1
     # via sshtunnel
-pathsimanalysis==1.2.0
-    # via mdanalysis
 patsy==1.0.1
     # via statsmodels
-phonopy==2.37.0
+phonopy==2.39.0
     # via matcalc
-pillow==11.1.0
+pillow==11.2.1
     # via
     #   imageio
     #   matplotlib
     #   rdkit
     #   scikit-image
-plotly==6.0.0
+plotly==6.1.2
     # via
     #   pymatgen
     #   solvation-analysis
-pluggy==1.5.0
+pluggy==1.6.0
     # via pytest
 pubchempy==1.0.4
     # via robocrys
@@ -237,25 +221,26 @@ pybtex==0.24.0
     #   robocrys
 pycparser==2.22
     # via cffi
-pydantic==2.10.6
+pydantic==2.11.5
     # via
     #   emmet-core
     #   maggma
     #   pydantic-settings
-pydantic-core==2.27.2
+pydantic-core==2.33.2
     # via pydantic
-pydantic-settings==2.7.1
+pydantic-settings==2.9.1
     # via
     #   emmet-core
     #   maggma
 pydash==8.0.5
     # via maggma
-pymatgen==2025.2.18
+pygments==2.19.1
+    # via pytest
+pymatgen==2025.1.9
     # via
     #   emmet-core
     #   matcalc
     #   matminer
-    #   mp-api
     #   mp-pyrho
     #   pymatgen-analysis-alloys
     #   pymatgen-analysis-defects
@@ -273,9 +258,9 @@ pymongo==4.10.1
     #   matminer
 pynacl==1.5.0
     # via paramiko
-pyparsing==3.2.1
+pyparsing==3.2.3
     # via matplotlib
-pytest==8.3.4
+pytest==8.4.0
     # via solvation-analysis
 python-dateutil==2.9.0.post0
     # via
@@ -283,9 +268,9 @@ python-dateutil==2.9.0.post0
     #   maggma
     #   matplotlib
     #   pandas
-python-dotenv==1.0.1
+python-dotenv==1.1.0
     # via pydantic-settings
-pytz==2025.1
+pytz==2025.2
     # via
     #   mongomock
     #   pandas
@@ -293,26 +278,25 @@ pyyaml==6.0.2
     # via
     #   phonopy
     #   pybtex
-pyzmq==26.2.1
+pyzmq==26.4.0
     # via maggma
-rdkit==2024.9.5
+rdkit==2025.3.2
     # via solvation-analysis
 referencing==0.36.2
     # via
     #   jsonschema
     #   jsonschema-specifications
-requests==2.32.3
+requests==2.32.4
     # via
     #   matminer
-    #   mp-api
     #   pymatgen
-robocrys==0.2.10
+robocrys==0.2.11
     # via emmet-core
-rpds-py==0.23.0
+rpds-py==0.25.1
     # via
     #   jsonschema
     #   referencing
-ruamel-yaml==0.18.10
+ruamel-yaml==0.18.14
     # via
     #   maggma
     #   monty
@@ -320,18 +304,19 @@ ruamel-yaml==0.18.10
     #   robocrys
 ruamel-yaml-clib==0.2.12
     # via ruamel-yaml
-s3transfer==0.11.2
+s3transfer==0.13.0
     # via boto3
 scikit-image==0.25.2
     # via pymatgen-analysis-defects
-scikit-learn==1.6.1
-    # via matminer
-scipy==1.15.2
+scikit-learn==1.7.0
+    # via
+    #   matcalc
+    #   matminer
+scipy==1.15.3
     # via
     #   ase
     #   griddataformats
     #   mdanalysis
-    #   pathsimanalysis
     #   pymatgen
     #   robocrys
     #   scikit-image
@@ -345,19 +330,17 @@ seekpath==2.1.0
     # via emmet-core
 sentinels==1.0.0
     # via mongomock
-shapely==2.0.7
+shapely==2.1.1
     # via pymatgen-analysis-alloys
 six==1.17.0
     # via
     #   pybtex
     #   python-dateutil
-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
     #   phonopy
     #   pymatgen
@@ -368,19 +351,19 @@ sshtunnel==0.4.0
     # via maggma
 statsmodels==0.14.4
     # via solvation-analysis
-symfc==1.3.3
+symfc==1.4.0
     # via phonopy
-sympy==1.13.3
+sympy==1.14.0
     # via
     #   matminer
     #   pymatgen
 tabulate==0.9.0
     # via pymatgen
-threadpoolctl==3.5.0
+threadpoolctl==3.6.0
     # via
     #   mdanalysis
     #   scikit-learn
-tifffile==2025.2.18
+tifffile==2025.6.1
     # via scikit-image
 tqdm==4.67.1
     # via
@@ -388,29 +371,30 @@ tqdm==4.67.1
     #   matminer
     #   mdanalysis
     #   pymatgen
-typeguard==4.4.2
+typeguard==4.4.3
     # via inflect
-typing-extensions==4.12.2
+typing-extensions==4.14.0
     # via
     #   emmet-core
-    #   mp-api
     #   pydantic
     #   pydantic-core
     #   pydash
     #   referencing
+    #   spglib
     #   typeguard
-tzdata==2025.1
+    #   typing-inspection
+typing-inspection==0.4.1
+    # via
+    #   pydantic
+    #   pydantic-settings
+tzdata==2025.2
     # via pandas
-uncertainties==3.2.2
+uncertainties==3.2.3
     # via pymatgen
-urllib3==2.3.0
+urllib3==2.4.0
     # via
     #   botocore
     #   requests
-waterdynamics==1.2.0
-    # via mdanalysis
-wrapt==1.17.2
-    # via smart-open
 
 # The following packages are considered to be unsafe in a requirements file:
 # setuptools