emmet-builders 0.84.6rc6__tar.gz → 0.84.7rc1__tar.gz

{emmet_builders-0.84.6rc6/emmet_builders.egg-info → emmet_builders-0.84.7rc1}/PKG-INFO

@@ -1,6 +1,6 @@
-Metadata-Version: 2.2
+Metadata-Version: 2.4
 Name: emmet-builders
-Version: 0.84.6rc6
+Version: 0.84.7rc1
 Summary: Builders for the Emmet Library
 Home-page: https://github.com/materialsproject/emmet
 Author: The Materials Project

{emmet_builders-0.84.6rc6 → emmet_builders-0.84.7rc1}/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-0.84.7rc1}/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-0.84.7rc1/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: 0.84.7rc1
 Summary: Builders for the Emmet Library
 Home-page: https://github.com/materialsproject/emmet
 Author: The Materials Project

{emmet_builders-0.84.6rc6 → emmet_builders-0.84.7rc1}/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==1.37.26
     # via maggma
-botocore==1.37.8
+botocore==1.37.26
     # via
     #   boto3
     #   s3transfer
@@ -43,16 +43,16 @@ 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)
 exceptiongroup==1.2.2
     # via pytest
-fasteners==0.19
+filelock==3.18.0
     # via mdanalysis
-fonttools==4.56.0
+fonttools==4.57.0
     # via matplotlib
+fsspec==2025.3.2
+    # via matcalc
 griddataformats==1.0.2
     # via mdanalysis
 h5py==3.13.0
@@ -63,7 +63,7 @@ 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 +88,9 @@ 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
@@ -102,23 +100,17 @@ matplotlib==3.10.1
     # 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
@@ -128,13 +120,10 @@ monty==2025.3.3
     #   emmet-core
     #   maggma
     #   matminer
-    #   mp-api
     #   pymatgen
     #   robocrys
 more-itertools==10.6.0
     # via inflect
-mp-api==0.45.3
-    # via robocrys
 mp-pyrho==0.4.5
     # via pymatgen-analysis-defects
 mpmath==1.3.0
@@ -145,8 +134,7 @@ msgpack==1.1.0
     # via
     #   maggma
     #   mmtf-python
-    #   mp-api
-narwhals==1.29.1
+narwhals==1.33.0
     # via plotly
 networkx==3.4.2
     # via
@@ -157,18 +145,17 @@ numpy==1.26.4
     # via
     #   ase
     #   contourpy
-    #   emmet-core
     #   griddataformats
     #   h5py
     #   imageio
     #   maggma
+    #   matcalc
     #   matminer
     #   matplotlib
     #   mdanalysis
     #   monty
     #   mrcfile
     #   pandas
-    #   pathsimanalysis
     #   patsy
     #   phonopy
     #   pymatgen
@@ -187,8 +174,7 @@ numpy==1.26.4
     #   statsmodels
     #   symfc
     #   tifffile
-    #   waterdynamics
-orjson==3.10.15
+orjson==3.10.16
     # via maggma
 packaging==24.2
     # via
@@ -212,8 +198,6 @@ 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
@@ -224,7 +208,7 @@ pillow==11.1.0
     #   matplotlib
     #   rdkit
     #   scikit-image
-plotly==6.0.0
+plotly==6.0.1
     # via
     #   pymatgen
     #   solvation-analysis
@@ -239,12 +223,12 @@ pybtex==0.24.0
     #   robocrys
 pycparser==2.22
     # via cffi
-pydantic==2.10.6
+pydantic==2.11.2
     # via
     #   emmet-core
     #   maggma
     #   pydantic-settings
-pydantic-core==2.27.2
+pydantic-core==2.33.1
     # via pydantic
 pydantic-settings==2.8.1
     # via
@@ -252,12 +236,11 @@ pydantic-settings==2.8.1
     #   maggma
 pydash==8.0.5
     # via maggma
-pymatgen==2025.2.18
+pymatgen==2025.1.9
     # via
     #   emmet-core
     #   matcalc
     #   matminer
-    #   mp-api
     #   mp-pyrho
     #   pymatgen-analysis-alloys
     #   pymatgen-analysis-defects
@@ -275,7 +258,7 @@ 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
@@ -285,9 +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
@@ -295,9 +278,9 @@ pyyaml==6.0.2
     # via
     #   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
@@ -306,11 +289,10 @@ 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==0.23.1
+rpds-py==0.24.0
     # via
     #   jsonschema
     #   referencing
@@ -327,13 +309,14 @@ 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
     #   pymatgen
     #   robocrys
     #   scikit-image
@@ -347,19 +330,17 @@ seekpath==2.1.0
     # via emmet-core
 sentinels==1.0.0
     # via mongomock
-shapely==2.0.7
+shapely==2.1.0
     # 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
@@ -378,11 +359,11 @@ 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
@@ -394,16 +375,19 @@ tqdm==4.67.1
     #   pymatgen
 typeguard==4.4.2
     # via inflect
-typing-extensions==4.12.2
+typing-extensions==4.13.1
     # via
     #   emmet-core
-    #   mp-api
     #   pydantic
     #   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
@@ -411,10 +395,6 @@ urllib3==2.3.0
     # 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