stjames 0.0.11__py3-none-any.whl → 0.0.12__py3-none-any.whl

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Files changed (8) hide show
  1. stjames/basis_set.py +16 -0
  2. stjames/opt_settings.py +1 -1
  3. stjames/scf_settings.py +9 -0
  4. {stjames-0.0.11.dist-info → stjames-0.0.12.dist-info}/METADATA +1 -1
  5. {stjames-0.0.11.dist-info → stjames-0.0.12.dist-info}/RECORD +8 -8
  6. {stjames-0.0.11.dist-info → stjames-0.0.12.dist-info}/LICENSE +0 -0
  7. {stjames-0.0.11.dist-info → stjames-0.0.12.dist-info}/WHEEL +0 -0
  8. {stjames-0.0.11.dist-info → stjames-0.0.12.dist-info}/top_level.txt +0 -0
stjames/basis_set.py CHANGED
@@ -1,11 +1,27 @@
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  import pydantic
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+ from typing import Optional, Self
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  from .base import Base
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+ class BasisSetOverride(Base):
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+ name: str
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+ atomic_numbers: Optional[list[pydantic.PositiveInt]] = None
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+ atoms: Optional[list[pydantic.PositiveInt]] = None # 1-indexed
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+
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+ @pydantic.model_validator(mode="after")
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+ def check_override(self) -> Self:
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+ # ^ is xor
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+ assert (self.atomic_numbers is not None) ^ (self.atoms is not None), "Exactly one of ``atomic_numbers`` or ``atoms`` must be specified!"
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+ return self
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+
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+
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  class BasisSet(Base):
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  name: str
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+ # do we want to override the default basis set for specific atoms or elements?
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+ overrides: Optional[list[BasisSetOverride]] = []
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+
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  # value below which a basis function can be ignored
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  # (for improving DFT grid calcs, as per Stratmann/Scuseria/Frisch CPL 1996)
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  # this shouldn't really need to be modified...
stjames/opt_settings.py CHANGED
@@ -15,7 +15,7 @@ class Constraint(Base):
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  """Represents a single constraint."""
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  constraint_type: ConstraintType
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- atoms: list[int]
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+ atoms: list[int] # 1-indexed
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  class OptimizationSettings(Base):
stjames/scf_settings.py CHANGED
@@ -15,6 +15,12 @@ class SCFInitMethod(LowercaseStrEnum):
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  READ = "read"
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+ class OrthonormalizationMethod(LowercaseStrEnum):
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+ SYMMETRIC = "symmetric"
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+ CANONICAL = "canonical"
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+ # cholesky, in future?
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+
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+
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  class SCFSettings(Base):
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  max_iters: int = 100
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  init_method: SCFInitMethod = SCFInitMethod.SAD
@@ -23,6 +29,9 @@ class SCFSettings(Base):
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  grid_settings: GridSettings = GridSettings()
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  diis_settings: DIISSettings = DIISSettings()
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+ #### orthonormalization
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+ orthonormalization: OrthonormalizationMethod = OrthonormalizationMethod.CANONICAL
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+
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  #### damping
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  do_damping: bool = True
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  # when should we stop damping?
{stjames-0.0.11.dist-info → stjames-0.0.12.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: 0.0.11
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+ Version: 0.0.12
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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-0.0.11.dist-info → stjames-0.0.12.dist-info}/RECORD RENAMED
@@ -1,6 +1,6 @@
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  stjames/__init__.py,sha256=Ug7W5de-chl5pK1KU5StVUReJAnw2G1g6zJpoBywmVY,407
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  stjames/base.py,sha256=ww8aRYBC1w1mga90QVOSdtQO8Dh3mPFn4oP0woQ_9qQ,1069
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- stjames/basis_set.py,sha256=l-K9yepRHE3mA_0eY3MVbtQQNxU8xoYkXL4Ap_EELS0,319
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+ stjames/basis_set.py,sha256=uax7wOv7C9640TMDOkFqTQvgZ5UxvyWx1Fp8-IGzils,935
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  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=vplTXRf_noJYJM3Qfre1aHsb9ZTfSrQAL7_zA41zvMg,546
@@ -9,14 +9,14 @@ stjames/int_settings.py,sha256=9B3Np7cV2A2C2PqUoxITHlJ2J90558thqkX2JDNxk-U,635
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  stjames/methods.py,sha256=7cs5aaz1khuY1E9ozCYQvwkWdjhAMhfBIXc0pd6rU9w,369
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  stjames/modes.py,sha256=xw46Cc7f3eTS8i35qECi-8DocAlANhayK3w4akD4HBU,496
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  stjames/molecule.py,sha256=cOtSI0pxyQeVLqR0E0owx4MU4HUor0c36kwUP9564wE,2820
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- stjames/opt_settings.py,sha256=7qpMGq8dPLKLaZ7N-KAeal_VoEl40okfH9AvNCKXVuA,722
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- stjames/scf_settings.py,sha256=17NwifBfbbnflVQQ2d3Fa1V6dd3eh4S1fTAAe5QbSM4,1854
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+ stjames/opt_settings.py,sha256=qhmhodrk0d3tGlBEl5RVCWvTYBzOKZTLdOqmkmRoF0I,735
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+ stjames/scf_settings.py,sha256=rsXk19OQmOLsiYT3vREEia4RMU89uMUQceVA1UsvlY0,2104
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  stjames/settings.py,sha256=uMtILIxJ3dF1UI_V6Z-_bZr81j3fLAhoZx_796NBsJ8,7148
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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-0.0.11.dist-info/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
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- stjames-0.0.11.dist-info/METADATA,sha256=J_-PPWlqR8UbfKWWHB7wCG-3YaAKUQE1DEmLM6fsMSo,1605
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- stjames-0.0.11.dist-info/WHEEL,sha256=oiQVh_5PnQM0E3gPdiz09WCNmwiHDMaGer_elqB3coM,92
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- stjames-0.0.11.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
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- stjames-0.0.11.dist-info/RECORD,,
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+ stjames-0.0.12.dist-info/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
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+ stjames-0.0.12.dist-info/METADATA,sha256=9_RxJtFnM7V9LPwsvJsh3v7hN_rM2ytvtFD6i1Exv_I,1605
20
+ stjames-0.0.12.dist-info/WHEEL,sha256=oiQVh_5PnQM0E3gPdiz09WCNmwiHDMaGer_elqB3coM,92
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+ stjames-0.0.12.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
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+ stjames-0.0.12.dist-info/RECORD,,