stjames 0.0.38__py3-none-any.whl → 0.0.39__py3-none-any.whl

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Files changed (9) hide show
  1. stjames/base.py +1 -1
  2. stjames/method.py +1 -1
  3. stjames/molecule.py +5 -5
  4. stjames/settings.py +1 -0
  5. {stjames-0.0.38.dist-info → stjames-0.0.39.dist-info}/METADATA +1 -1
  6. {stjames-0.0.38.dist-info → stjames-0.0.39.dist-info}/RECORD +9 -9
  7. {stjames-0.0.38.dist-info → stjames-0.0.39.dist-info}/WHEEL +1 -1
  8. {stjames-0.0.38.dist-info → stjames-0.0.39.dist-info}/LICENSE +0 -0
  9. {stjames-0.0.38.dist-info → stjames-0.0.39.dist-info}/top_level.txt +0 -0
stjames/base.py CHANGED
@@ -18,7 +18,7 @@ class Base(pydantic.BaseModel):
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  class LowercaseStrEnum(str, Enum):
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- """Enum where hyphens and case are ignored."""
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+ """Enum where hyphens, underscores, and case are ignored."""
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  @classmethod
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  def _missing_(cls, value: str) -> str | None: # type: ignore
stjames/method.py CHANGED
@@ -29,7 +29,7 @@ class Method(LowercaseStrEnum):
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  AIMNET2_WB97MD3 = "aimnet2_wb97md3"
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- # GFN0_XTB = "gfn1_xtb"
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+ GFN0_XTB = "gfn0_xtb"
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  GFN1_XTB = "gfn1_xtb"
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  GFN2_XTB = "gfn2_xtb"
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  GFN_FF = "gfn_ff"
stjames/molecule.py CHANGED
@@ -10,7 +10,7 @@ from .base import Base
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  class VibrationalMode(Base):
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- frequency: float
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+ frequency: float # in cm-1
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  reduced_mass: float
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  force_constant: float
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  displacements: list[list[float]]
@@ -18,7 +18,7 @@ class VibrationalMode(Base):
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  class Atom(Base):
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  atomic_number: NonNegativeInt
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- position: list[float]
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+ position: list[float] # in Å
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  class Molecule(Base):
@@ -26,10 +26,10 @@ class Molecule(Base):
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  multiplicity: PositiveInt
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  atoms: list[Atom]
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- energy: Optional[float] = None
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+ energy: Optional[float] = None # in Hartree
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  scf_iterations: Optional[NonNegativeInt] = None
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  scf_completed: Optional[bool] = None
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- elapsed: Optional[float] = None
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+ elapsed: Optional[float] = None # in seconds
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  homo_lumo_gap: Optional[float] = None # in eV
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@@ -37,7 +37,7 @@ class Molecule(Base):
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  mulliken_charges: Optional[list[float]] = None
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  mulliken_spin_densities: Optional[list[float]] = None
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- dipole: Optional[list[float]] = None
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+ dipole: Optional[list[float]] = None # in Debye
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  vibrational_modes: Optional[list[VibrationalMode]] = None
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stjames/settings.py CHANGED
@@ -20,6 +20,7 @@ PREPACKAGED_METHODS = [
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  Method.AIMNET2_WB97MD3,
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  Method.GFN2_XTB,
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  Method.GFN1_XTB,
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+ Method.GFN0_XTB,
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  Method.GFN_FF,
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  ]
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{stjames-0.0.38.dist-info → stjames-0.0.39.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: 0.0.38
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+ Version: 0.0.39
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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-0.0.38.dist-info → stjames-0.0.39.dist-info}/RECORD RENAMED
@@ -1,6 +1,6 @@
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  stjames/__init__.py,sha256=RJ1b132RSXVbQfptduVM1ZSQrnSTsg0a-VfgBwQn9zo,506
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  stjames/_deprecated_solvent_settings.py,sha256=gj5j9p3zakIwSTK5_ndqBXJx--IzjZNxZ75z-wipLOo,450
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- stjames/base.py,sha256=xCdfeDnwNRvZfogbRXSVAW0x0c3l3attxUjW3_2J8-Y,1176
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+ stjames/base.py,sha256=R49yN4UoiOSjZEkadbMLqLLVNYmysXE4VvCU5JHTCNg,1190
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  stjames/basis_set.py,sha256=Fi6vJx-ni2aOozFYH2hrSlc9lL01XzPO4zO6onJliuE,1035
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  stjames/calculation.py,sha256=0eCZ59lqmnI_QxEdMp7esrTeutNyO_pIFrZQf_FncSo,848
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  stjames/constraint.py,sha256=gkp0y0yQPeii8jdBNllZ9JS8t0o2bkEVTFAkyhShmWk,329
@@ -9,13 +9,13 @@ 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=5HXp8opt5ZyY1UpmfaK7NVloWVLM5jkG0elEEqpVLUo,896
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  stjames/message.py,sha256=Rq6QqmHZKecWxYH8fVyXmuoCCPZv8YinvgykSeorXSU,216
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- stjames/method.py,sha256=cxgcWYi8A4o-SiA1rhZqmpCV4hALN7MYe1Y6_w6zUac,789
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+ stjames/method.py,sha256=iThn9tkkM0x0uX95o3Tcz3QQtad47UYGDL76hW3ySaM,787
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  stjames/mode.py,sha256=xw46Cc7f3eTS8i35qECi-8DocAlANhayK3w4akD4HBU,496
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- stjames/molecule.py,sha256=t0jOmkTMgQE2ayBn9igjpY_4gPyqLPqZLlgtwd4uBOA,2910
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+ stjames/molecule.py,sha256=jCOvFYbEXmUbQpWaWPj5ssaZYTSQN2P7aQ6baOZBFKU,2970
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  stjames/opt_settings.py,sha256=5nTGih8KZ3x_yGfPL7pdGdsuOpCIfuJUrKoSK5YSDJg,458
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  stjames/py.typed,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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  stjames/scf_settings.py,sha256=xMMCQ0hVB4nNFSiWesNQZUa_aLsozSZGYWweAPPDGBg,2356
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- stjames/settings.py,sha256=KjuuDLP1Dknz1Jmm7wntFyUg6N_XfoewfiXAf1-NWkw,8615
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+ stjames/settings.py,sha256=d5hgkHzupa9BT3ILi18TscLhnO3J7MaOz3RLtc-Q6Us,8636
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  stjames/solvent.py,sha256=bGh10jZmfHQACZEAid7zYPyf6tx4G1ql3GgINHswy7Y,1120
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  stjames/status.py,sha256=wTKNcNxStoEHrxxgr_zTyN90NITa3rxMQZzOgrCifEw,332
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  stjames/task.py,sha256=TTl-iTdvDNCZTdPsyS6bYmxzY0ez9PgYlL62fztayXQ,307
@@ -29,8 +29,8 @@ stjames/workflows/redox_potential.py,sha256=iPkFt1Dj1sUywS9pLSEBVpCjHZcEwUESluY0
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  stjames/workflows/scan.py,sha256=d1ca1uk1nxdzlSwqMLZ0W1_DHyrQMnHJmvPfziCS0SA,773
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  stjames/workflows/tautomer.py,sha256=kZSCHo2Q7LzqtQjF_WyyxjECkndG49T9QOM12hsUkx8,421
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  stjames/workflows/workflow.py,sha256=6hFe5PZejJu6bZ3yTkoJ9-xQMBn_-8tUsbk4FUZxog0,367
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- stjames-0.0.38.dist-info/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
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- stjames-0.0.38.dist-info/METADATA,sha256=g3b6X5V-Co_xbpwRRmj2UMjIArDusYqMyz763DXIEIQ,1626
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- stjames-0.0.38.dist-info/WHEEL,sha256=y4mX-SOX4fYIkonsAGA5N0Oy-8_gI4FXw5HNI1xqvWg,91
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- stjames-0.0.38.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
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- stjames-0.0.38.dist-info/RECORD,,
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+ stjames-0.0.39.dist-info/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
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+ stjames-0.0.39.dist-info/METADATA,sha256=I5myRzxjdcbV2yKvOX3QiCw3o_w3Y2c5j2b3ehFZGvE,1626
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+ stjames-0.0.39.dist-info/WHEEL,sha256=Z4pYXqR_rTB7OWNDYFOm1qRk0RX6GFP2o8LgvP453Hk,91
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+ stjames-0.0.39.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
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+ stjames-0.0.39.dist-info/RECORD,,
{stjames-0.0.38.dist-info → stjames-0.0.39.dist-info}/WHEEL RENAMED
@@ -1,5 +1,5 @@
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  Wheel-Version: 1.0
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- Generator: setuptools (70.2.0)
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+ Generator: setuptools (70.3.0)
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  Root-Is-Purelib: true
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  Tag: py3-none-any
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