stjames 0.0.48__py3-none-any.whl → 0.0.49__py3-none-any.whl

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Files changed (8) hide show
  1. stjames/__init__.py +1 -0
  2. stjames/compute_settings.py +10 -0
  3. stjames/settings.py +2 -0
  4. {stjames-0.0.48.dist-info → stjames-0.0.49.dist-info}/METADATA +1 -1
  5. {stjames-0.0.48.dist-info → stjames-0.0.49.dist-info}/RECORD +8 -7
  6. {stjames-0.0.48.dist-info → stjames-0.0.49.dist-info}/LICENSE +0 -0
  7. {stjames-0.0.48.dist-info → stjames-0.0.49.dist-info}/WHEEL +0 -0
  8. {stjames-0.0.48.dist-info → stjames-0.0.49.dist-info}/top_level.txt +0 -0
stjames/__init__.py CHANGED
@@ -9,6 +9,7 @@ from .workflows import *
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  from .scf_settings import *
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  from .int_settings import *
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  from .opt_settings import *
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+ from .compute_settings import *
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  from .diis_settings import *
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  from .thermochem_settings import *
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  from .grid_settings import *
stjames/compute_settings.py ADDED
@@ -0,0 +1,10 @@
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+ from .base import Base, LowercaseStrEnum
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+
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+
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+ class ComputeType(LowercaseStrEnum):
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+ CPU = "cpu"
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+ GPU = "gpu"
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+
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+
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+ class ComputeSettings(Base):
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+ compute_type: ComputeType = ComputeType.CPU
stjames/settings.py CHANGED
@@ -4,6 +4,7 @@ from pydantic import computed_field, field_validator, model_validator
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  from .base import Base, UniqueList
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  from .basis_set import BasisSet
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+ from .compute_settings import ComputeSettings
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  from .correction import Correction
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  from .method import CORRECTABLE_NNP_METHODS, METHODS_WITH_CORRECTION, PREPACKAGED_METHODS, Method
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  from .mode import Mode
@@ -30,6 +31,7 @@ class Settings(Base):
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  scf_settings: SCFSettings = SCFSettings()
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  opt_settings: OptimizationSettings = OptimizationSettings()
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  thermochem_settings: ThermochemistrySettings = ThermochemistrySettings()
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+ compute_settings: ComputeSettings = ComputeSettings()
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  # mypy has this dead wrong (https://docs.pydantic.dev/2.0/usage/computed_fields/)
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  # Python 3.12 narrows the reason for the ignore to prop-decorator
{stjames-0.0.48.dist-info → stjames-0.0.49.dist-info}/METADATA RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.2
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  Name: stjames
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- Version: 0.0.48
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+ Version: 0.0.49
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  Summary: standardized JSON atom/molecule encoding scheme
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  Author-email: Corin Wagen <corin@rowansci.com>
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  Project-URL: Homepage, https://github.com/rowansci/stjames
{stjames-0.0.48.dist-info → stjames-0.0.49.dist-info}/RECORD RENAMED
@@ -1,9 +1,10 @@
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- stjames/__init__.py,sha256=LkWCylP4VeXyQL0iu5w6yeYK1UHjcUH55hwWXTy4mQQ,576
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+ stjames/__init__.py,sha256=8kqGRUcrOQY07DHp6VJN7GEttPPTHw49QpieMeQqkwE,608
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  stjames/_deprecated_solvent_settings.py,sha256=gj5j9p3zakIwSTK5_ndqBXJx--IzjZNxZ75z-wipLOo,450
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  stjames/atom.py,sha256=w7q-x9xpBw4sJ1WGrWt65WAaStxhz-m7dugXCYEOpq4,2064
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  stjames/base.py,sha256=hroQjvC8G88UiK520i1TDqnOlgw_ihmzevQGTO5yeUY,1215
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  stjames/basis_set.py,sha256=wI3M2q9uPf9jhKpAi4E2DrsyKzloDGLRjAlk7krdYgc,949
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  stjames/calculation.py,sha256=O2LwwQ_cOLmDOGXTHA9J71YbUZXigUSbvbLA-fSVm3w,915
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+ stjames/compute_settings.py,sha256=N312PevuI4V2EswJSimitLB_JC92thTCGoZJjXFccxo,191
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  stjames/constraint.py,sha256=B6oV0rYjmAWr8gpi5f03gRy_uuqjUURVDVwoez5Cfbg,2442
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  stjames/correction.py,sha256=ZVErCcj4TPyZeKrdvXVjHa0tFynsCaoy96QZUVxWFM8,413
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  stjames/diis_settings.py,sha256=4m1EQQWBlpHhMnWopix8qOqJv7QCluvdnV9jSKJDFtE,552
@@ -18,7 +19,7 @@ stjames/pdb.py,sha256=goigN-UO72y-nnHmNF4HWp8K_ZYfJorg6TCqWpsNQIU,4519
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  stjames/periodic_cell.py,sha256=JDCyynpamggTNi_HnTnnotRbeSMBfYc-srhD-IwUnrg,996
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  stjames/py.typed,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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  stjames/scf_settings.py,sha256=WotVgVrayQ_8PUHP39zVtG7iLT9PV41lpzruttFACP8,2356
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- stjames/settings.py,sha256=LNTWHsEfH7Cb87K5BwvgGHBSBedESb7LBn6Dt-oEsV4,8863
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+ stjames/settings.py,sha256=NrNtHq-78BNp4RMP0tsABv4BjS5EscANakCyRdImI-A,8967
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  stjames/solvent.py,sha256=u037tmu-9oa21s-WEDZ7VC7nuNVjkqR2ML4JWjWSME4,1158
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  stjames/status.py,sha256=wTKNcNxStoEHrxxgr_zTyN90NITa3rxMQZzOgrCifEw,332
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  stjames/task.py,sha256=OLINRqe66o7t8arffilwmggrF_7TH0L79u6DhGruxV8,329
@@ -49,8 +50,8 @@ stjames/workflows/scan.py,sha256=cQ29DKlLCH7_6_1TFATnaM3ac9G1asUoRoDDlQYAfG0,860
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  stjames/workflows/spin_states.py,sha256=TXHqB7ClTkkCy1Yfcsv99v2woAhT8oG1-uaF20-oMbQ,4592
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  stjames/workflows/tautomer.py,sha256=owZOOfGlohxlaOG1pGpx7dVPvas8ZEnl_9Ms5F0Kpms,421
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  stjames/workflows/workflow.py,sha256=tIu5naADYgYS7kdW8quvGEWHWosBcrIdcD7L86v-uMQ,976
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- stjames-0.0.48.dist-info/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
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- stjames-0.0.48.dist-info/METADATA,sha256=21oLXoox7mtDp4kQfNijfCbF1rYO4mFo9ZU3VG5U51M,1656
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- stjames-0.0.48.dist-info/WHEEL,sha256=In9FTNxeP60KnTkGw7wk6mJPYd_dQSjEZmXdBdMCI-8,91
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- stjames-0.0.48.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
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- stjames-0.0.48.dist-info/RECORD,,
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+ stjames-0.0.49.dist-info/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
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+ stjames-0.0.49.dist-info/METADATA,sha256=NFSiP9l2CXcYhOCEGaOQ95nXTxRxwQHSewRZit1FW88,1656
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+ stjames-0.0.49.dist-info/WHEEL,sha256=In9FTNxeP60KnTkGw7wk6mJPYd_dQSjEZmXdBdMCI-8,91
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+ stjames-0.0.49.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
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+ stjames-0.0.49.dist-info/RECORD,,