emmet-builders 0.84.6rc6__tar.gz → 0.84.7rc0__tar.gz

{emmet_builders-0.84.6rc6/emmet_builders.egg-info → emmet_builders-0.84.7rc0}/PKG-INFO

@@ -1,6 +1,6 @@
-Metadata-Version: 2.2
+Metadata-Version: 2.4
 Name: emmet-builders
-Version: 0.84.6rc6
+Version: 0.84.7rc0
 Summary: Builders for the Emmet Library
 Home-page: https://github.com/materialsproject/emmet
 Author: The Materials Project

{emmet_builders-0.84.6rc6 → emmet_builders-0.84.7rc0}/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-0.84.6rc6 → emmet_builders-0.84.7rc0}/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-0.84.6rc6 → emmet_builders-0.84.7rc0/emmet_builders.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
-Metadata-Version: 2.2
+Metadata-Version: 2.4
 Name: emmet-builders
-Version: 0.84.6rc6
+Version: 0.84.7rc0
 Summary: Builders for the Emmet Library
 Home-page: https://github.com/materialsproject/emmet
 Author: The Materials Project

{emmet_builders-0.84.6rc6 → emmet_builders-0.84.7rc0}/requirements/ubuntu-latest_py3.10.txt

@@ -12,16 +12,16 @@ ase==3.24.0
     # via
     #   matcalc
     #   pymatgen-analysis-diffusion
-attrs==25.1.0
+attrs==25.3.0
     # via
     #   jsonlines
     #   jsonschema
     #   referencing
 bcrypt==4.3.0
     # via paramiko
-boto3==1.37.8
+boto3==1.37.23
     # via maggma
-botocore==1.37.8
+botocore==1.37.23
     # via
     #   boto3
     #   s3transfer
@@ -49,21 +49,25 @@ emmet-core[all]==0.84.5
     #   mp-api
 exceptiongroup==1.2.2
     # via pytest
-fasteners==0.19
+filelock==3.18.0
     # via mdanalysis
 fonttools==4.56.0
     # via matplotlib
+fsspec==2025.3.1
+    # via matcalc
 griddataformats==1.0.2
     # via mdanalysis
 h5py==3.13.0
-    # via phonopy
+    # via
+    #   phono3py
+    #   phonopy
 idna==3.10
     # via requests
 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
@@ -88,11 +92,11 @@ latexcodec==3.0.0
     # via pybtex
 lazy-loader==0.4
     # via scikit-image
-maggma==0.71.4
+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
@@ -102,23 +106,18 @@ 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
@@ -146,7 +145,7 @@ msgpack==1.1.0
     #   maggma
     #   mmtf-python
     #   mp-api
-narwhals==1.29.1
+narwhals==1.32.0
     # via plotly
 networkx==3.4.2
     # via
@@ -162,14 +161,15 @@ numpy==1.26.4
     #   h5py
     #   imageio
     #   maggma
+    #   matcalc
     #   matminer
     #   matplotlib
     #   mdanalysis
     #   monty
     #   mrcfile
     #   pandas
-    #   pathsimanalysis
     #   patsy
+    #   phono3py
     #   phonopy
     #   pymatgen
     #   pymatgen-analysis-defects
@@ -187,8 +187,7 @@ numpy==1.26.4
     #   statsmodels
     #   symfc
     #   tifffile
-    #   waterdynamics
-orjson==3.10.15
+orjson==3.10.16
     # via maggma
 packaging==24.2
     # via
@@ -212,19 +211,21 @@ pandas==2.2.3
     #   statsmodels
 paramiko==3.5.1
     # via sshtunnel
-pathsimanalysis==1.2.0
-    # via mdanalysis
 patsy==1.0.1
     # via statsmodels
-phonopy==2.38.0
+phono3py==3.15.0
     # via matcalc
+phonopy==2.38.0
+    # via
+    #   matcalc
+    #   phono3py
 pillow==11.1.0
     # via
     #   imageio
     #   matplotlib
     #   rdkit
     #   scikit-image
-plotly==6.0.0
+plotly==6.0.1
     # via
     #   pymatgen
     #   solvation-analysis
@@ -239,12 +240,12 @@ pybtex==0.24.0
     #   robocrys
 pycparser==2.22
     # via cffi
-pydantic==2.10.6
+pydantic==2.11.1
     # via
     #   emmet-core
     #   maggma
     #   pydantic-settings
-pydantic-core==2.27.2
+pydantic-core==2.33.0
     # via pydantic
 pydantic-settings==2.8.1
     # via
@@ -252,7 +253,7 @@ pydantic-settings==2.8.1
     #   maggma
 pydash==8.0.5
     # via maggma
-pymatgen==2025.2.18
+pymatgen==2025.3.10
     # via
     #   emmet-core
     #   matcalc
@@ -275,7 +276,7 @@ pymongo==4.10.1
     #   matminer
 pynacl==1.5.0
     # via paramiko
-pyparsing==3.2.1
+pyparsing==3.2.3
     # via matplotlib
 pytest==8.3.5
     # via solvation-analysis
@@ -285,19 +286,20 @@ 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
 pyyaml==6.0.2
     # via
+    #   phono3py
     #   phonopy
     #   pybtex
-pyzmq==26.2.1
+pyzmq==26.3.0
     # via maggma
-rdkit==2024.9.5
+rdkit==2024.9.6
     # via solvation-analysis
 referencing==0.36.2
     # via
@@ -310,7 +312,7 @@ requests==2.32.3
     #   pymatgen
 robocrys==0.2.10
     # via emmet-core
-rpds-py==0.23.1
+rpds-py==0.24.0
     # via
     #   jsonschema
     #   referencing
@@ -327,13 +329,15 @@ s3transfer==0.11.4
 scikit-image==0.25.2
     # via pymatgen-analysis-defects
 scikit-learn==1.6.1
-    # via matminer
+    # via
+    #   matcalc
+    #   matminer
 scipy==1.15.2
     # via
     #   ase
     #   griddataformats
     #   mdanalysis
-    #   pathsimanalysis
+    #   phono3py
     #   pymatgen
     #   robocrys
     #   scikit-image
@@ -359,8 +363,9 @@ 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
@@ -378,11 +383,11 @@ sympy==1.13.3
     #   pymatgen
 tabulate==0.9.0
     # via pymatgen
-threadpoolctl==3.5.0
+threadpoolctl==3.6.0
     # via
     #   mdanalysis
     #   scikit-learn
-tifffile==2025.2.18
+tifffile==2025.3.30
     # via scikit-image
 tomli==2.2.1
     # via pytest
@@ -394,7 +399,7 @@ tqdm==4.67.1
     #   pymatgen
 typeguard==4.4.2
     # via inflect
-typing-extensions==4.12.2
+typing-extensions==4.13.0
     # via
     #   emmet-core
     #   mp-api
@@ -402,8 +407,12 @@ typing-extensions==4.12.2
     #   pydantic-core
     #   pydash
     #   referencing
+    #   spglib
     #   typeguard
-tzdata==2025.1
+    #   typing-inspection
+typing-inspection==0.4.0
+    # via pydantic
+tzdata==2025.2
     # via pandas
 uncertainties==3.2.2
     # via pymatgen
@@ -411,8 +420,6 @@ urllib3==2.3.0
     # via
     #   botocore
     #   requests
-waterdynamics==1.2.0
-    # via mdanalysis
 wrapt==1.17.2
     # via smart-open