emmet-builders 0.84.7rc1__tar.gz → 0.84.7rc3__tar.gz

{emmet_builders-0.84.7rc1/emmet_builders.egg-info → emmet_builders-0.84.7rc3}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: emmet-builders
-Version: 0.84.7rc1
+Version: 0.84.7rc3
 Summary: Builders for the Emmet Library
 Home-page: https://github.com/materialsproject/emmet
 Author: The Materials Project

{emmet_builders-0.84.7rc1 → emmet_builders-0.84.7rc3}/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 import PESCalculator
+
+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):
@@ -40,6 +52,10 @@ 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

{emmet_builders-0.84.7rc1 → emmet_builders-0.84.7rc3/emmet_builders.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: emmet-builders
-Version: 0.84.7rc1
+Version: 0.84.7rc3
 Summary: Builders for the Emmet Library
 Home-page: https://github.com/materialsproject/emmet
 Author: The Materials Project

{emmet_builders-0.84.7rc1 → emmet_builders-0.84.7rc3}/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-0.84.7rc1 → emmet_builders-0.84.7rc3}/requirements/ubuntu-latest_py3.11.txt

@@ -8,7 +8,7 @@ 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
@@ -19,23 +19,23 @@ attrs==25.3.0
     #   referencing
 bcrypt==4.3.0
     # via paramiko
-boto3==1.37.26
+boto3==1.38.30
     # via maggma
-botocore==1.37.26
+botocore==1.38.30
     # 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==44.0.2
+cryptography==45.0.3
     # via paramiko
 cycler==0.12.1
     # via matplotlib
@@ -47,9 +47,9 @@ emmet-core[all]==0.84.6
     # via emmet-builders (setup.py)
 filelock==3.18.0
     # via mdanalysis
-fonttools==4.57.0
+fonttools==4.58.1
     # via matplotlib
-fsspec==2025.3.2
+fsspec==2025.5.1
     # via matcalc
 griddataformats==1.0.2
     # via mdanalysis
@@ -67,7 +67,7 @@ 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
@@ -94,7 +94,7 @@ matminer==0.9.3
     # via
     #   emmet-builders (setup.py)
     #   robocrys
-matplotlib==3.10.1
+matplotlib==3.10.3
     # via
     #   ase
     #   mdanalysis
@@ -120,7 +120,7 @@ monty==2025.3.3
     #   matminer
     #   pymatgen
     #   robocrys
-more-itertools==10.6.0
+more-itertools==10.7.0
     # via inflect
 mp-pyrho==0.4.5
     # via pymatgen-analysis-defects
@@ -132,9 +132,9 @@ msgpack==1.1.0
     # via
     #   maggma
     #   mmtf-python
-narwhals==1.33.0
+narwhals==1.41.0
     # via plotly
-networkx==3.4.2
+networkx==3.5
     # via
     #   pymatgen
     #   robocrys
@@ -172,9 +172,9 @@ numpy==1.26.4
     #   statsmodels
     #   symfc
     #   tifffile
-orjson==3.10.16
+orjson==3.10.18
     # via maggma
-packaging==24.2
+packaging==25.0
     # via
     #   lazy-loader
     #   matplotlib
@@ -198,19 +198,19 @@ paramiko==3.5.1
     # via sshtunnel
 patsy==1.0.1
     # via statsmodels
-phonopy==2.38.0
+phonopy==2.38.2
     # via matcalc
-pillow==11.1.0
+pillow==11.2.1
     # via
     #   imageio
     #   matplotlib
     #   rdkit
     #   scikit-image
-plotly==6.0.1
+plotly==6.1.2
     # via
     #   pymatgen
     #   solvation-analysis
-pluggy==1.5.0
+pluggy==1.6.0
     # via pytest
 pubchempy==1.0.4
     # via robocrys
@@ -221,19 +221,21 @@ pybtex==0.24.0
     #   robocrys
 pycparser==2.22
     # via cffi
-pydantic==2.11.2
+pydantic==2.11.5
     # via
     #   emmet-core
     #   maggma
     #   pydantic-settings
-pydantic-core==2.33.1
+pydantic-core==2.33.2
     # via pydantic
-pydantic-settings==2.8.1
+pydantic-settings==2.9.1
     # via
     #   emmet-core
     #   maggma
 pydash==8.0.5
     # via maggma
+pygments==2.19.1
+    # via pytest
 pymatgen==2025.1.9
     # via
     #   emmet-core
@@ -258,7 +260,7 @@ pynacl==1.5.0
     # via paramiko
 pyparsing==3.2.3
     # via matplotlib
-pytest==8.3.5
+pytest==8.4.0
     # via solvation-analysis
 python-dateutil==2.9.0.post0
     # via
@@ -276,9 +278,9 @@ pyyaml==6.0.2
     # via
     #   phonopy
     #   pybtex
-pyzmq==26.3.0
+pyzmq==26.4.0
     # via maggma
-rdkit==2024.9.6
+rdkit==2025.3.2
     # via solvation-analysis
 referencing==0.36.2
     # via
@@ -290,11 +292,11 @@ requests==2.32.3
     #   pymatgen
 robocrys==0.2.11
     # via emmet-core
-rpds-py==0.24.0
+rpds-py==0.25.1
     # via
     #   jsonschema
     #   referencing
-ruamel-yaml==0.18.10
+ruamel-yaml==0.18.12
     # via
     #   maggma
     #   monty
@@ -302,7 +304,7 @@ ruamel-yaml==0.18.10
     #   robocrys
 ruamel-yaml-clib==0.2.12
     # via ruamel-yaml
-s3transfer==0.11.4
+s3transfer==0.13.0
     # via boto3
 scikit-image==0.25.2
     # via pymatgen-analysis-defects
@@ -310,7 +312,7 @@ scikit-learn==1.6.1
     # via
     #   matcalc
     #   matminer
-scipy==1.15.2
+scipy==1.15.3
     # via
     #   ase
     #   griddataformats
@@ -328,7 +330,7 @@ seekpath==2.1.0
     # via emmet-core
 sentinels==1.0.0
     # via mongomock
-shapely==2.1.0
+shapely==2.1.1
     # via pymatgen-analysis-alloys
 six==1.17.0
     # via
@@ -349,9 +351,9 @@ sshtunnel==0.4.0
     # via maggma
 statsmodels==0.14.4
     # via solvation-analysis
-symfc==1.3.4
+symfc==1.4.0
     # via phonopy
-sympy==1.13.3
+sympy==1.14.0
     # via
     #   matminer
     #   pymatgen
@@ -361,7 +363,7 @@ threadpoolctl==3.6.0
     # via
     #   mdanalysis
     #   scikit-learn
-tifffile==2025.3.30
+tifffile==2025.6.1
     # via scikit-image
 tqdm==4.67.1
     # via
@@ -369,9 +371,9 @@ tqdm==4.67.1
     #   matminer
     #   mdanalysis
     #   pymatgen
-typeguard==4.4.2
+typeguard==4.4.3
     # via inflect
-typing-extensions==4.13.1
+typing-extensions==4.14.0
     # via
     #   emmet-core
     #   pydantic
@@ -381,13 +383,15 @@ typing-extensions==4.13.1
     #   spglib
     #   typeguard
     #   typing-inspection
-typing-inspection==0.4.0
-    # via pydantic
+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