stjames 0.0.48__tar.gz → 0.0.49__tar.gz

{stjames-0.0.48/stjames.egg-info → stjames-0.0.49}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.2
 Name: stjames
-Version: 0.0.48
+Version: 0.0.49
 Summary: standardized JSON atom/molecule encoding scheme
 Author-email: Corin Wagen <corin@rowansci.com>
 Project-URL: Homepage, https://github.com/rowansci/stjames

{stjames-0.0.48 → stjames-0.0.49}/pyproject.toml

@@ -1,6 +1,6 @@
 [project]
 name = "stjames"
-version = "0.0.48"
+version = "0.0.49"
 description = "standardized JSON atom/molecule encoding scheme"
 readme = "README.md"
 requires-python = ">=3.11"

{stjames-0.0.48 → stjames-0.0.49}/stjames/__init__.py

@@ -9,6 +9,7 @@ from .workflows import *
 from .scf_settings import *
 from .int_settings import *
 from .opt_settings import *
+from .compute_settings import *
 from .diis_settings import *
 from .thermochem_settings import *
 from .grid_settings import *

stjames-0.0.49/stjames/compute_settings.py

@@ -0,0 +1,10 @@
+from .base import Base, LowercaseStrEnum
+
+
+class ComputeType(LowercaseStrEnum):
+    CPU = "cpu"
+    GPU = "gpu"
+
+
+class ComputeSettings(Base):
+    compute_type: ComputeType = ComputeType.CPU

{stjames-0.0.48 → stjames-0.0.49}/stjames/settings.py

@@ -4,6 +4,7 @@ from pydantic import computed_field, field_validator, model_validator
 
 from .base import Base, UniqueList
 from .basis_set import BasisSet
+from .compute_settings import ComputeSettings
 from .correction import Correction
 from .method import CORRECTABLE_NNP_METHODS, METHODS_WITH_CORRECTION, PREPACKAGED_METHODS, Method
 from .mode import Mode
@@ -30,6 +31,7 @@ class Settings(Base):
     scf_settings: SCFSettings = SCFSettings()
     opt_settings: OptimizationSettings = OptimizationSettings()
     thermochem_settings: ThermochemistrySettings = ThermochemistrySettings()
+    compute_settings: ComputeSettings = ComputeSettings()
 
     # mypy has this dead wrong (https://docs.pydantic.dev/2.0/usage/computed_fields/)
     # Python 3.12 narrows the reason for the ignore to prop-decorator

{stjames-0.0.48 → stjames-0.0.49/stjames.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.2
 Name: stjames
-Version: 0.0.48
+Version: 0.0.49
 Summary: standardized JSON atom/molecule encoding scheme
 Author-email: Corin Wagen <corin@rowansci.com>
 Project-URL: Homepage, https://github.com/rowansci/stjames

{stjames-0.0.48 → stjames-0.0.49}/stjames.egg-info/SOURCES.txt

@@ -7,6 +7,7 @@ stjames/atom.py
 stjames/base.py
 stjames/basis_set.py
 stjames/calculation.py
+stjames/compute_settings.py
 stjames/constraint.py
 stjames/correction.py
 stjames/diis_settings.py