stjames 0.0.63__py3-none-any.whl → 0.0.64__py3-none-any.whl

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Files changed (6) hide show
  1. stjames/molecule.py +1 -0
  2. {stjames-0.0.63.dist-info → stjames-0.0.64.dist-info}/METADATA +1 -1
  3. {stjames-0.0.63.dist-info → stjames-0.0.64.dist-info}/RECORD +6 -6
  4. {stjames-0.0.63.dist-info → stjames-0.0.64.dist-info}/LICENSE +0 -0
  5. {stjames-0.0.63.dist-info → stjames-0.0.64.dist-info}/WHEEL +0 -0
  6. {stjames-0.0.63.dist-info → stjames-0.0.64.dist-info}/top_level.txt +0 -0
stjames/molecule.py CHANGED
@@ -68,6 +68,7 @@ class Molecule(Base):
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  thermal_free_energy_corr: Annotated[Optional[float], AfterValidator(round_optional_float(6))] = None
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  smiles: Optional[str] = None
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+ calculation_index: int | None = None
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  def __len__(self) -> int:
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  return len(self.atoms)
{stjames-0.0.63.dist-info → stjames-0.0.64.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: 0.0.63
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+ Version: 0.0.64
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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-0.0.63.dist-info → stjames-0.0.64.dist-info}/RECORD RENAMED
@@ -13,7 +13,7 @@ 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=5hBHk2xQLpxZ52LwJ9FHWaqQMdFKnsbQEOxaVe6O4Go,2321
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  stjames/mode.py,sha256=xw46Cc7f3eTS8i35qECi-8DocAlANhayK3w4akD4HBU,496
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- stjames/molecule.py,sha256=UjJu5nA6IeV8rcO-Tnu3xBiNt2reUm9_3DLLCyxJF0M,14227
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+ stjames/molecule.py,sha256=2BRXYKtkm5ztYiywyC2S__Zu4a-QoDEgb7LR7F4xHvs,14268
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  stjames/opt_settings.py,sha256=gxXGtjy9l-Q5Wen9eO6T6HHRCuS8rfOofdVQIJj0JcI,550
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  stjames/pdb.py,sha256=-i0H029NEX-pcyCqdVyq7D62ZDvmUPWK7l83WdoDmpk,25759
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  stjames/periodic_cell.py,sha256=eV_mArsY_MPEFSrFEsTC-CyCc6V8ITAXdk7yhjjNI7M,1080
@@ -58,8 +58,8 @@ stjames/workflows/solubility.py,sha256=kGfVyPPGDLRpf2j6dSY7woCkfsoXSbUzdSImA4mcM
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  stjames/workflows/spin_states.py,sha256=0degmE-frovgoXweshZyjfjqL7nkbaFoO9YoJhvQnaI,4748
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  stjames/workflows/tautomer.py,sha256=7eYKziGPg8Km6lfowTzSkgJfJ4SHUPrAmnTf8Bi-SB0,1164
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  stjames/workflows/workflow.py,sha256=sk2BUz59wdIkT_EyKOnMt5woNrjo3aHVK38cU8x8I7Q,1423
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- stjames-0.0.63.dist-info/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
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- stjames-0.0.63.dist-info/METADATA,sha256=PlYrd27UJROPiSqNv6i1XqW-Kbvpk9h5Tcw3PDMqOnc,1672
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- stjames-0.0.63.dist-info/WHEEL,sha256=jB7zZ3N9hIM9adW7qlTAyycLYW9npaWKLRzaoVcLKcM,91
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- stjames-0.0.63.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
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- stjames-0.0.63.dist-info/RECORD,,
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+ stjames-0.0.64.dist-info/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
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+ stjames-0.0.64.dist-info/METADATA,sha256=33n-Ix3Rfcue2dKm4SUqmWow8MeXv1_SF6UcpfOPYiQ,1672
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+ stjames-0.0.64.dist-info/WHEEL,sha256=jB7zZ3N9hIM9adW7qlTAyycLYW9npaWKLRzaoVcLKcM,91
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+ stjames-0.0.64.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
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+ stjames-0.0.64.dist-info/RECORD,,