stjames 0.0.1__py3-none-any.whl → 0.0.2__py3-none-any.whl

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Files changed (8) hide show
  1. stjames/methods.py +0 -1
  2. stjames/opt_settings.py +1 -3
  3. stjames/settings.py +3 -8
  4. {stjames-0.0.1.dist-info → stjames-0.0.2.dist-info}/METADATA +1 -1
  5. {stjames-0.0.1.dist-info → stjames-0.0.2.dist-info}/RECORD +8 -8
  6. {stjames-0.0.1.dist-info → stjames-0.0.2.dist-info}/WHEEL +1 -1
  7. {stjames-0.0.1.dist-info → stjames-0.0.2.dist-info}/LICENSE +0 -0
  8. {stjames-0.0.1.dist-info → stjames-0.0.2.dist-info}/top_level.txt +0 -0
stjames/methods.py CHANGED
@@ -21,4 +21,3 @@ class Method(LowercaseStrEnum):
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  PBE0 = "pbe0"
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  B3LYP = "b3lyp"
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  B3PW91 = "b3pw91"
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- PBEH3C = "pbeh-3c"
stjames/opt_settings.py CHANGED
@@ -51,7 +51,5 @@ class OptimizationSettings(Base):
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  def check_rms_max_grad(self) -> Self:
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  rms_grad = self.rms_gradient_threshold
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  max_grad = self.max_gradient_threshold
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- assert (
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- abs(max_grad / rms_grad - 1.50) < 1e-3
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- ), "DLFIND hard-codes this relationship between RMS and max gradient!"
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+ assert abs(max_grad / rms_grad - 1.50) < 1e-3, "DLFIND hard-codes this relationship between RMS and max gradient!"
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  return self
stjames/settings.py CHANGED
@@ -37,8 +37,8 @@ class Settings(Base):
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  @pydantic.field_validator("basis_set", mode="before")
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  @classmethod
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  def inflate_basis_set(cls, v: Any) -> BasisSet:
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- """Turn a string into a ``BasisSettings`` object."""
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- if isinstance(v, BasisSet):
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+ """Turn a string into a ``BasisSet`` object. (This is a little crude.)"""
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+ if isinstance(v, (BasisSet, dict)):
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  return v
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  elif isinstance(v, str):
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  return BasisSet(name=v)
@@ -53,12 +53,7 @@ def _assign_settings_by_mode(settings: Settings) -> None:
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  mode = settings.mode
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  if mode == Mode.AUTO:
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- if (
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- (Task.OPTIMIZE in settings.tasks)
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- or (Task.GRADIENT in settings.tasks)
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- or (Task.FREQUENCIES) in settings.tasks
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- or (Task.HESSIAN) in settings.tasks
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- ):
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+ if (Task.OPTIMIZE in settings.tasks) or (Task.GRADIENT in settings.tasks) or (Task.FREQUENCIES) in settings.tasks or (Task.HESSIAN) in settings.tasks:
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  mode = Mode.CAREFUL
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  else:
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  mode = Mode.RAPID
{stjames-0.0.1.dist-info → stjames-0.0.2.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: 0.0.1
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+ Version: 0.0.2
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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-0.0.1.dist-info → stjames-0.0.2.dist-info}/RECORD RENAMED
@@ -5,17 +5,17 @@ stjames/calculation.py,sha256=3B5Hp7v5EooxBwabUNx3bmq_e6-zx8d6oU7tcs6cYes,745
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  stjames/corrections.py,sha256=vVO0CEBxWveCsWGd2Fa9D9eFeteFYB_bpa56T2f8S-Y,268
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  stjames/grid_settings.py,sha256=emD4ba3vjB8MItZVtDt8_evHlCGPYMjAZEQabpdxNcw,532
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  stjames/int_settings.py,sha256=OIoD7ycpg9oEhaPIQNSYCNFuiJ1ihmiyF645CaOsRXc,633
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- stjames/methods.py,sha256=vDNWiRTYcsCnQAYqqVZNLIefjyvkyWqnq76JMAJGwEw,392
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+ stjames/methods.py,sha256=7cs5aaz1khuY1E9ozCYQvwkWdjhAMhfBIXc0pd6rU9w,369
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  stjames/modes.py,sha256=0blPpoXShCBl7wfsKk0HxO5EoCgjgPiiBFN0OJ972QE,422
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  stjames/molecule.py,sha256=AtCQEn_fVbM_tAY7UowQ9QbHIe_ZfE5zPhFLdvsQ5_o,2280
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- stjames/opt_settings.py,sha256=GfcYXz1XvT4jer-Hqjsxxw_N_OwYeeB1se9e7HthCV0,1477
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+ stjames/opt_settings.py,sha256=pxZmfdSItf4HGBn0MOsqfyCEbzj7wMRESQCso7qUhWs,1453
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  stjames/scf_settings.py,sha256=QRcwCLxT5ahzGcWJ9U5ZLkgI7YoB3TfDR7uzdChdy78,1609
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- stjames/settings.py,sha256=opVzqiKzUXfGYeLsEGX1DSaxYyFC8hs9lqDPN-bg04s,7327
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+ stjames/settings.py,sha256=CyKfPRYY4ped9jzsIq65M-gbDkv3NvjLsbhywfOSblQ,7296
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  stjames/status.py,sha256=wTKNcNxStoEHrxxgr_zTyN90NITa3rxMQZzOgrCifEw,332
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  stjames/tasks.py,sha256=6fGe6E-1Bwon3Re2c_xgB7Fq8LTL2YpHYSzcan2WrzY,275
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  stjames/thermochem_settings.py,sha256=ZTLz31v8Ltutde5Nfm0vH5YahWjcfFWfr_R856KffxE,517
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- stjames-0.0.1.dist-info/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
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- stjames-0.0.1.dist-info/METADATA,sha256=a-z-ARM0ycG6qRlD9no1xGilvOCC0BbUkF6q83jnQno,1127
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- stjames-0.0.1.dist-info/WHEEL,sha256=yQN5g4mg4AybRjkgi-9yy4iQEFibGQmlz78Pik5Or-A,92
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- stjames-0.0.1.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
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- stjames-0.0.1.dist-info/RECORD,,
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+ stjames-0.0.2.dist-info/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
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+ stjames-0.0.2.dist-info/METADATA,sha256=V8BHdHIYBbS4aLnu8kuLs-bCC1nKW3OboBQd1rICUsE,1127
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+ stjames-0.0.2.dist-info/WHEEL,sha256=Xo9-1PvkuimrydujYJAjF7pCkriuXBpUPEjma1nZyJ0,92
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+ stjames-0.0.2.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
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+ stjames-0.0.2.dist-info/RECORD,,
{stjames-0.0.1.dist-info → stjames-0.0.2.dist-info}/WHEEL RENAMED
@@ -1,5 +1,5 @@
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  Wheel-Version: 1.0
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- Generator: bdist_wheel (0.41.2)
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+ Generator: bdist_wheel (0.41.3)
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  Root-Is-Purelib: true
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  Tag: py3-none-any
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