emmet-builders 0.84.7rc0__tar.gz → 0.84.7rc2__tar.gz

{emmet_builders-0.84.7rc0/emmet_builders.egg-info → emmet_builders-0.84.7rc2}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: emmet-builders
-Version: 0.84.7rc0
+Version: 0.84.7rc2
 Summary: Builders for the Emmet Library
 Home-page: https://github.com/materialsproject/emmet
 Author: The Materials Project

{emmet_builders-0.84.7rc0 → emmet_builders-0.84.7rc2}/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-0.84.7rc0 → emmet_builders-0.84.7rc2/emmet_builders.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: emmet-builders
-Version: 0.84.7rc0
+Version: 0.84.7rc2
 Summary: Builders for the Emmet Library
 Home-page: https://github.com/materialsproject/emmet
 Author: The Materials Project

{emmet_builders-0.84.7rc0 → emmet_builders-0.84.7rc2}/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-0.84.7rc0 → emmet_builders-0.84.7rc2}/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==1.37.23
+boto3==1.38.29
     # via maggma
-botocore==1.37.23
+botocore==1.38.29
     # 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
@@ -43,22 +43,18 @@ dnspython==2.7.0
     # via
     #   maggma
     #   pymongo
-emmet-core[all]==0.84.5
-    # via
-    #   emmet-builders (setup.py)
-    #   mp-api
+emmet-core[all]==0.84.6
+    # via emmet-builders (setup.py)
 filelock==3.18.0
     # via mdanalysis
-fonttools==4.56.0
+fonttools==4.58.1
     # via matplotlib
-fsspec==2025.3.1
+fsspec==2025.5.1
     # via matcalc
 griddataformats==1.0.2
     # via mdanalysis
 h5py==3.13.0
-    # via
-    #   phono3py
-    #   phonopy
+    # via phonopy
 idna==3.10
     # via requests
 imageio==2.37.0
@@ -71,7 +67,7 @@ jmespath==1.0.1
     # via
     #   boto3
     #   botocore
-joblib==1.4.2
+joblib==1.5.1
     # via
     #   matcalc
     #   mdanalysis
@@ -80,9 +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
@@ -91,20 +87,17 @@ latexcodec==3.0.0
 lazy-loader==0.4
     # via scikit-image
 maggma==0.71.5
-    # via
-    #   emmet-builders (setup.py)
-    #   mp-api
-matcalc==0.3.2
+    # via emmet-builders (setup.py)
+matcalc==0.3.1
     # via emmet-core
 matminer==0.9.3
     # via
     #   emmet-builders (setup.py)
     #   robocrys
-matplotlib==3.10.1
+matplotlib==3.10.3
     # via
     #   ase
     #   mdanalysis
-    #   phono3py
     #   phonopy
     #   pymatgen
     #   seaborn
@@ -125,13 +118,10 @@ monty==2025.3.3
     #   emmet-core
     #   maggma
     #   matminer
-    #   mp-api
     #   pymatgen
     #   robocrys
-more-itertools==10.6.0
+more-itertools==10.7.0
     # via inflect
-mp-api==0.45.3
-    # via robocrys
 mp-pyrho==0.4.5
     # via pymatgen-analysis-defects
 mpmath==1.3.0
@@ -142,10 +132,9 @@ msgpack==1.1.0
     # via
     #   maggma
     #   mmtf-python
-    #   mp-api
-narwhals==1.32.0
+narwhals==1.41.0
     # via plotly
-networkx==3.4.2
+networkx==3.5
     # via
     #   pymatgen
     #   robocrys
@@ -154,7 +143,6 @@ numpy==1.26.4
     # via
     #   ase
     #   contourpy
-    #   emmet-core
     #   griddataformats
     #   h5py
     #   imageio
@@ -167,7 +155,6 @@ numpy==1.26.4
     #   mrcfile
     #   pandas
     #   patsy
-    #   phono3py
     #   phonopy
     #   pymatgen
     #   pymatgen-analysis-defects
@@ -185,9 +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
@@ -211,23 +198,19 @@ paramiko==3.5.1
     # via sshtunnel
 patsy==1.0.1
     # via statsmodels
-phono3py==3.15.0
+phonopy==2.38.2
     # via matcalc
-phonopy==2.38.0
-    # via
-    #   matcalc
-    #   phono3py
-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
@@ -238,25 +221,26 @@ pybtex==0.24.0
     #   robocrys
 pycparser==2.22
     # via cffi
-pydantic==2.11.1
+pydantic==2.11.5
     # via
     #   emmet-core
     #   maggma
     #   pydantic-settings
-pydantic-core==2.33.0
+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
-pymatgen==2025.3.10
+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
@@ -276,7 +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
@@ -292,12 +276,11 @@ pytz==2025.2
     #   pandas
 pyyaml==6.0.2
     # via
-    #   phono3py
     #   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
@@ -306,15 +289,14 @@ referencing==0.36.2
 requests==2.32.3
     # via
     #   matminer
-    #   mp-api
     #   pymatgen
-robocrys==0.2.10
+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
@@ -322,7 +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
@@ -330,12 +312,11 @@ scikit-learn==1.6.1
     # via
     #   matcalc
     #   matminer
-scipy==1.15.2
+scipy==1.15.3
     # via
     #   ase
     #   griddataformats
     #   mdanalysis
-    #   phono3py
     #   pymatgen
     #   robocrys
     #   scikit-image
@@ -349,21 +330,18 @@ 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==2.6.0
     # via
-    #   phono3py
     #   phonopy
     #   pymatgen
     #   robocrys
@@ -373,9 +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
@@ -385,7 +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
@@ -395,10 +373,9 @@ tqdm==4.67.1
     #   pymatgen
 typeguard==4.4.2
     # via inflect
-typing-extensions==4.13.0
+typing-extensions==4.14.0
     # via
     #   emmet-core
-    #   mp-api
     #   pydantic
     #   pydantic-core
     #   pydash
@@ -406,18 +383,18 @@ typing-extensions==4.13.0
     #   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
-wrapt==1.17.2
-    # via smart-open
 
 # The following packages are considered to be unsafe in a requirements file:
 # setuptools