stjames 0.0.16__py3-none-any.whl → 0.0.17__py3-none-any.whl

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Files changed (8) hide show
  1. stjames/int_settings.py +1 -1
  2. stjames/settings.py +2 -2
  3. stjames/solvent_settings.py +1 -1
  4. {stjames-0.0.16.dist-info → stjames-0.0.17.dist-info}/METADATA +1 -1
  5. {stjames-0.0.16.dist-info → stjames-0.0.17.dist-info}/RECORD +8 -8
  6. {stjames-0.0.16.dist-info → stjames-0.0.17.dist-info}/LICENSE +0 -0
  7. {stjames-0.0.16.dist-info → stjames-0.0.17.dist-info}/WHEEL +0 -0
  8. {stjames-0.0.16.dist-info → stjames-0.0.17.dist-info}/top_level.txt +0 -0
stjames/int_settings.py CHANGED
@@ -27,5 +27,5 @@ class IntSettings(Base):
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  @property
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  def resolution_of_the_identity(self) -> bool:
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- """ Abstracting in case we add RIJCOSX, etc later """
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+ """Abstracting in case we add RIJCOSX, etc later"""
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  return self.strategy == ERIStrategy.RIJK
stjames/settings.py CHANGED
@@ -28,7 +28,7 @@ class Settings(Base):
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  @pydantic.computed_field
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  @property
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  def level_of_theory(self) -> str:
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- if self.method in [Method.HF3C, Method.B973C]:
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+ if self.method in [Method.HF3C, Method.B973C, Method.AIMNET2_WB97MD3]:
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  return self.method.value
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  elif (len(self.corrections)) == 0 or (self.method in [Method.B97D3]):
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  return f"{self.method.value}/{self.basis_set.name.lower()}"
@@ -150,7 +150,7 @@ def _assign_settings_by_mode(settings: Settings) -> None:
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  opt_settings = settings.opt_settings
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  # constrained optimizations warrant loosening the settings a bit
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- has_constraints = (len(opt_settings.constraints) > 0)
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+ has_constraints = len(opt_settings.constraints) > 0
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  # cf. DLFIND manual, and https://www.cup.uni-muenchen.de/ch/compchem/geom/basic.html
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  # and the discussion at https://geometric.readthedocs.io/en/latest/how-it-works.html
stjames/solvent_settings.py CHANGED
@@ -1,8 +1,8 @@
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- from typing import Optional, Any
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  import pydantic
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  from .base import Base, LowercaseStrEnum
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+
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  class ImplicitSolventModel(LowercaseStrEnum):
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  CPCM = "cpcm"
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  NONE = "none"
{stjames-0.0.16.dist-info → stjames-0.0.17.dist-info}/METADATA RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.1
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  Name: stjames
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- Version: 0.0.16
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+ Version: 0.0.17
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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-0.0.16.dist-info → stjames-0.0.17.dist-info}/RECORD RENAMED
@@ -5,19 +5,19 @@ stjames/calculation.py,sha256=H2YubnWeWCg62MSdih4PT1jBqFosT8QZ1ioljOHvvTE,784
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  stjames/corrections.py,sha256=vVO0CEBxWveCsWGd2Fa9D9eFeteFYB_bpa56T2f8S-Y,268
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  stjames/diis_settings.py,sha256=QHc7L-hktkbOWBYr29byTdqL8lWJzKJiY9XW8ha4Qzo,552
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  stjames/grid_settings.py,sha256=WrSNGc-8_f87YBZYt9Hh7RbhM4MweADoVzwBMcSqcsE,640
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- stjames/int_settings.py,sha256=b_H95GOcom0U5uU26HxZ6eymiBCbwGe7Nj1DvPFm0Pw,898
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+ stjames/int_settings.py,sha256=5HXp8opt5ZyY1UpmfaK7NVloWVLM5jkG0elEEqpVLUo,896
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  stjames/methods.py,sha256=gYf5NLbWdmbwy4yvpRpCUVMKokwAXPXGV1Yrr9LED08,427
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  stjames/modes.py,sha256=xw46Cc7f3eTS8i35qECi-8DocAlANhayK3w4akD4HBU,496
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  stjames/molecule.py,sha256=2_cBc-00dM7I6J9_TFZTaomyUXlYHA4fP0Erb3zGVdM,2824
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  stjames/opt_settings.py,sha256=RwXikvwW6fTODK3FK8Xvyqy4DY-qMVtZHndWirBxujk,735
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  stjames/scf_settings.py,sha256=mk1wWmGnjcmEEifo1aNKIAGeOeOEaPHDPCvFOLvBIYE,2492
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- stjames/settings.py,sha256=4FLM9KeXUuMvMpUSs0DTbrBqIvtrnwd6mhhmmd5OzhU,7373
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- stjames/solvent_settings.py,sha256=xm6yDgUkL6jc5ev1qn89bMxF3GfkjSLEDFIxLbitDW4,439
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+ stjames/settings.py,sha256=-0VLf7g6RNzJ-uqVa1m8FehYve_j5mh-82K8l7qWx5Y,7395
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+ stjames/solvent_settings.py,sha256=UaR_klyQiXhB8D8Pa0-7p62N-p_JPzjdbMlfTggKXxk,407
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  stjames/status.py,sha256=wTKNcNxStoEHrxxgr_zTyN90NITa3rxMQZzOgrCifEw,332
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  stjames/tasks.py,sha256=TTl-iTdvDNCZTdPsyS6bYmxzY0ez9PgYlL62fztayXQ,307
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  stjames/thermochem_settings.py,sha256=ZTLz31v8Ltutde5Nfm0vH5YahWjcfFWfr_R856KffxE,517
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- stjames-0.0.16.dist-info/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
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- stjames-0.0.16.dist-info/METADATA,sha256=ZZcZ-liRWHkMkFrQ5Z90SWd4uzyHOoC0zzi3NbN7DEU,1605
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- stjames-0.0.16.dist-info/WHEEL,sha256=oiQVh_5PnQM0E3gPdiz09WCNmwiHDMaGer_elqB3coM,92
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- stjames-0.0.16.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
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- stjames-0.0.16.dist-info/RECORD,,
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+ stjames-0.0.17.dist-info/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
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+ stjames-0.0.17.dist-info/METADATA,sha256=Pdx1Hnd7sPCIzYV_Roono4lHfKalLJcVvoFa7QOJ-HI,1605
21
+ stjames-0.0.17.dist-info/WHEEL,sha256=oiQVh_5PnQM0E3gPdiz09WCNmwiHDMaGer_elqB3coM,92
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+ stjames-0.0.17.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
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+ stjames-0.0.17.dist-info/RECORD,,