stjames 0.0.43__py3-none-any.whl → 0.0.44__py3-none-any.whl

stjames/molecule.py

@@ -55,6 +55,8 @@ class Molecule(Base):
     thermal_enthalpy_corr: Optional[float] = None
     thermal_free_energy_corr: Optional[float] = None
 
+    smiles: Optional[str] = None
+
     def __len__(self) -> int:
         return len(self.atoms)
 

stjames/settings.py

@@ -1,6 +1,6 @@
-from typing import Any, Optional, TypeVar
+from typing import Any, Optional, Self, TypeVar
 
-import pydantic
+from pydantic import computed_field, field_validator, model_validator
 
 from .base import Base, UniqueList
 from .basis_set import BasisSet
@@ -17,13 +17,13 @@ _T = TypeVar("_T")
 
 
 class Settings(Base):
+    mode: Mode = Mode.AUTO
+
     method: Method = Method.HARTREE_FOCK
     basis_set: Optional[BasisSet] = None
     tasks: UniqueList[Task] = [Task.ENERGY, Task.CHARGE, Task.DIPOLE]
     corrections: UniqueList[Correction] = []
 
-    mode: Mode = Mode.AUTO
-
     solvent_settings: Optional[SolventSettings] = None
 
     # scf/opt settings will be set automatically based on mode, but can be overridden manually
@@ -33,7 +33,7 @@ class Settings(Base):
 
     # mypy has this dead wrong (https://docs.pydantic.dev/2.0/usage/computed_fields/)
     # Python 3.12 narrows the reason for the ignore to prop-decorator
-    @pydantic.computed_field  # type: ignore[misc, prop-decorator, unused-ignore]
+    @computed_field  # type: ignore[misc, prop-decorator, unused-ignore]
     @property
     def level_of_theory(self) -> str:
         corrections = list(filter(lambda x: x not in (None, ""), self.corrections))
@@ -50,9 +50,26 @@ class Settings(Base):
 
         return method
 
-    def model_post_init(self, __context: Any) -> None:
-        _assign_settings_by_mode(self)
+    @field_validator("mode")
+    @classmethod
+    def set_mode_auto(cls, mode: Mode) -> Mode:
+        """Set the mode to RAPID if AUTO is selected."""
+        if mode == Mode.AUTO:
+            return Mode.RAPID
+
+        return mode
 
+    @model_validator(mode="after")
+    def validate_and_build(self) -> Self:
+        if self.mode == Mode.AUTO:
+            self.mode = Mode.RAPID
+
+        self.scf_settings = _assign_scf_settings_by_mode(self.mode, self.scf_settings)
+        self.opt_settings = _assign_opt_settings_by_mode(self.mode, self.opt_settings)
+
+        return self
+
+    def model_post_init(self, __context: Any) -> None:
         # figure out `optimize_ts`
         if Task.OPTIMIZE_TS in self.tasks:
             self.tasks.pop(self.tasks.index(Task.OPTIMIZE_TS))
@@ -69,7 +86,7 @@ class Settings(Base):
         elif self.method == Method.WB97X3C:
             self.basis_set = BasisSet(name="vDZP")
 
-    @pydantic.field_validator("basis_set", mode="before")
+    @field_validator("basis_set", mode="before")
     @classmethod
     def parse_basis_set(cls, v: Any) -> BasisSet | dict[str, Any] | None:
         """Turn a string into a ``BasisSet`` object. (This is a little crude.)"""
@@ -87,123 +104,113 @@ class Settings(Base):
         else:
             raise ValueError(f"invalid value ``{v}`` for ``basis_set``")
 
-    @pydantic.field_validator("corrections", mode="before")
+    @field_validator("corrections", mode="before")
     @classmethod
     def remove_empty_string(cls, v: list[_T]) -> list[_T]:
         """Remove empty string values."""
         return [c for c in v if c] if v is not None else v
 
 
-def _assign_settings_by_mode(settings: Settings) -> None:
-    """Modifies ``scf_settings`` and ``opt_settings`` based on preset ``mode``."""
-    mode = settings.mode
-
-    if mode == Mode.AUTO:
-        if (Task.OPTIMIZE in settings.tasks) or (Task.GRADIENT in settings.tasks) or (Task.FREQUENCIES in settings.tasks) or (Task.HESSIAN in settings.tasks):
-            # noisy gradient! struggles to converge
-            if settings.method == Method.AIMNET2_WB97MD3:
-                mode = Mode.RAPID
-            else:
-                mode = Mode.CAREFUL
-        else:
-            mode = Mode.RAPID
-    elif mode == Mode.MANUAL:
-        return
-
-    # modify scf settings!
-    #
-    # values based off of the following sources:
-    # qchem:
-    #   https://manual.q-chem.com/5.2/Ch4.S3.SS2.html
-    #   https://manual.q-chem.com/5.2/Ch4.S5.SS2.html
-    #
-    # gaussian:
-    #   https://gaussian.com/integral/
-    #   https://gaussian.com/overlay5/
-    #
-    # orca:
-    #   manual 4.2.1, §9.6.1 and §9.7.3
-    #
-    # psi4:
-    #   https://psicode.org/psi4manual/master/autodir_options_c/module__scf.html
-    #   https://psicode.org/psi4manual/master/autodoc_glossary_options_c.html
-    #
-    # terachem:
-    #   manual, it's easy to locate everything.
-    #
-    # the below values are my best attempt at homogenizing various sources.
-    # in general, eri_threshold should be 3 OOM lower than scf convergence
-    scf_settings = settings.scf_settings
-    if mode == Mode.RECKLESS:
-        scf_settings.energy_threshold = 1e-5
-        scf_settings.rms_error_threshold = 1e-7
-        scf_settings.max_error_threshold = 1e-5
-        scf_settings.rebuild_frequency = 100
-        scf_settings.int_settings.eri_threshold = 1e-8
-        scf_settings.int_settings.csam_multiplier = 3.0
-        scf_settings.int_settings.pair_overlap_threshold = 1e-8
-    elif mode == Mode.RAPID:
-        scf_settings.energy_threshold = 5e-5
-        scf_settings.rms_error_threshold = 1e-8
-        scf_settings.max_error_threshold = 1e-6
-        scf_settings.rebuild_frequency = 20
-        scf_settings.int_settings.eri_threshold = 1e-9
-        scf_settings.int_settings.csam_multiplier = 1.0
-        scf_settings.int_settings.pair_overlap_threshold = 1e-9
-    elif mode == Mode.CAREFUL:
-        scf_settings.energy_threshold = 1e-6
-        scf_settings.rms_error_threshold = 1e-9
-        scf_settings.max_error_threshold = 1e-7
-        scf_settings.rebuild_frequency = 10
-        scf_settings.int_settings.eri_threshold = 1e-10
-        scf_settings.int_settings.csam_multiplier = 1.0
-        scf_settings.int_settings.pair_overlap_threshold = 1e-10
-    elif mode == Mode.METICULOUS:
-        scf_settings.energy_threshold = 1e-8
-        scf_settings.rms_error_threshold = 1e-9
-        scf_settings.max_error_threshold = 1e-7
-        scf_settings.rebuild_frequency = 5
-        scf_settings.int_settings.eri_threshold = 1e-12
-        scf_settings.int_settings.csam_multiplier = 1.0
-        scf_settings.int_settings.pair_overlap_threshold = 1e-12
-    elif mode == Mode.DEBUG:
-        scf_settings.energy_threshold = 1e-9
-        scf_settings.rms_error_threshold = 1e-10
-        scf_settings.max_error_threshold = 1e-9
-        scf_settings.rebuild_frequency = 1
-        scf_settings.int_settings.eri_threshold = 1e-14
-        scf_settings.int_settings.csam_multiplier = 1e10  # in other words, disable CSAM
-        scf_settings.int_settings.pair_overlap_threshold = 1e-14
-    else:
-        raise ValueError(f"Unknown mode ``{mode.value}``!")
-
-    opt_settings = settings.opt_settings
-
-    # constrained optimizations warrant loosening the settings a bit
-    has_constraints = len(opt_settings.constraints) > 0
-
-    # cf. DLFIND manual, and https://www.cup.uni-muenchen.de/ch/compchem/geom/basic.html
-    # and the discussion at https://geometric.readthedocs.io/en/latest/how-it-works.html
-    # in periodic systems, "normal" is 0.05 eV/Å ~= 2e-3 Hartree/Å, and "careful" is 0.01 ~= 4e-4
-    if mode == Mode.RECKLESS:
-        opt_settings.energy_threshold = 2e-5
-        opt_settings.max_gradient_threshold = 7e-3
-        opt_settings.rms_gradient_threshold = 6e-3
-    elif mode == Mode.RAPID or (mode == Mode.CAREFUL and has_constraints):
-        opt_settings.energy_threshold = 5e-5
-        opt_settings.max_gradient_threshold = 5e-3
-        opt_settings.rms_gradient_threshold = 3.5e-3
-    elif mode == Mode.CAREFUL or (mode == Mode.METICULOUS and has_constraints):
-        opt_settings.energy_threshold = 1e-6
-        opt_settings.max_gradient_threshold = 9e-4
-        opt_settings.rms_gradient_threshold = 6e-4
-    elif mode == Mode.METICULOUS:
-        opt_settings.energy_threshold = 1e-6
-        opt_settings.max_gradient_threshold = 3e-5
-        opt_settings.rms_gradient_threshold = 2e-5
-    elif mode == Mode.DEBUG:
-        opt_settings.energy_threshold = 1e-6
-        opt_settings.max_gradient_threshold = 4e-6
-        opt_settings.rms_gradient_threshold = 2e-6
-    else:
-        raise ValueError(f"Unknown mode ``{mode.value}``!")
+def _assign_scf_settings_by_mode(mode: Mode, scf_settings: SCFSettings) -> SCFSettings:
+    """
+    Assign SCF settings based on the mode.
+
+    Values based off of the following sources:
+    QChem:
+        - https://manual.q-chem.com/5.2/Ch4.S3.SS2.html
+        - https://manual.q-chem.com/5.2/Ch4.S5.SS2.html
+
+    Gaussian:
+        - https://gaussian.com/integral/
+        - https://gaussian.com/overlay5/
+
+    Orca:
+        - manual 4.2.1, §9.6.1 and §9.7.3
+
+    Psi4:
+        - https://psicode.org/psi4manual/master/autodir_options_c/module__scf.html
+        - https://psicode.org/psi4manual/master/autodoc_glossary_options_c.html
+
+    TeraChem:
+        - Manual, it's easy to locate everything.
+
+    The below values are my best attempt at homogenizing various sources.
+    In general, eri_threshold should be 3 OOM lower than SCF convergence.
+    """
+    if mode == Mode.MANUAL:
+        return scf_settings
+
+    match mode:
+        case Mode.RECKLESS:
+            scf_settings.energy_threshold = 1e-5
+            scf_settings.rms_error_threshold = 1e-7
+            scf_settings.max_error_threshold = 1e-5
+            scf_settings.rebuild_frequency = 100
+            scf_settings.int_settings.eri_threshold = 1e-8
+            scf_settings.int_settings.csam_multiplier = 3.0
+            scf_settings.int_settings.pair_overlap_threshold = 1e-8
+        case Mode.RAPID | Mode.CAREFUL:
+            scf_settings.energy_threshold = 1e-6
+            scf_settings.rms_error_threshold = 1e-9
+            scf_settings.max_error_threshold = 1e-7
+            scf_settings.rebuild_frequency = 10
+            scf_settings.int_settings.eri_threshold = 1e-10
+            scf_settings.int_settings.csam_multiplier = 1.0
+            scf_settings.int_settings.pair_overlap_threshold = 1e-10
+        case Mode.METICULOUS:
+            scf_settings.energy_threshold = 1e-8
+            scf_settings.rms_error_threshold = 1e-9
+            scf_settings.max_error_threshold = 1e-7
+            scf_settings.rebuild_frequency = 5
+            scf_settings.int_settings.eri_threshold = 1e-12
+            scf_settings.int_settings.csam_multiplier = 1.0
+            scf_settings.int_settings.pair_overlap_threshold = 1e-12
+        case Mode.DEBUG:
+            scf_settings.energy_threshold = 1e-9
+            scf_settings.rms_error_threshold = 1e-10
+            scf_settings.max_error_threshold = 1e-9
+            scf_settings.rebuild_frequency = 1
+            scf_settings.int_settings.eri_threshold = 1e-14
+            scf_settings.int_settings.csam_multiplier = 1e10  # in other words, disable CSAM
+            scf_settings.int_settings.pair_overlap_threshold = 1e-14
+        case _:
+            raise ValueError(f"Unknown mode ``{mode.value}``!")
+
+    return scf_settings
+
+
+def _assign_opt_settings_by_mode(mode: Mode, opt_settings: OptimizationSettings) -> OptimizationSettings:
+    """
+    Assign optimization settings based on the mode.
+
+    Constraints lead to a lot of noise, so we need to loosen the thresholds.
+
+    cf. DLFIND manual, and https://www.cup.uni-muenchen.de/ch/compchem/geom/basic.html
+    and the discussion at https://geometric.readthedocs.io/en/latest/how-it-works.html
+    in periodic systems, "normal" is 0.05 eV/Å ~= 2e-3 Hartree/Å, and "careful" is 0.01 ~= 4e-4
+
+    Note: thresholds here are in units of Hartree/Å, not Hartree/Bohr as listed in many places.
+    """
+    opt_settings.energy_threshold = 1e-6
+    match mode:
+        case Mode.RECKLESS:
+            opt_settings.energy_threshold = 2e-5
+            opt_settings.max_gradient_threshold = 7e-3
+            opt_settings.rms_gradient_threshold = 6e-3
+        case Mode.RAPID:
+            opt_settings.energy_threshold = 5e-5
+            opt_settings.max_gradient_threshold = 5e-3
+            opt_settings.rms_gradient_threshold = 3.5e-3
+        case Mode.CAREFUL:
+            opt_settings.max_gradient_threshold = 9e-4
+            opt_settings.rms_gradient_threshold = 6e-4
+        case Mode.METICULOUS:
+            opt_settings.max_gradient_threshold = 3e-5
+            opt_settings.rms_gradient_threshold = 2e-5
+        case Mode.DEBUG:
+            opt_settings.max_gradient_threshold = 4e-6
+            opt_settings.rms_gradient_threshold = 2e-6
+        case _:
+            raise ValueError(f"Unknown mode ``{mode.value}``!")
+
+    return opt_settings

stjames/workflows/bde.py

@@ -56,6 +56,7 @@ class BDEWorkflow(Workflow, MultiStageOptMixin):
 
     Inherited:
     :param initial_molecule: Molecule of interest
+    :param mode: Mode for workflow
     :param multistage_opt_settings: set by mode unless mode=MANUAL (ignores additional settings if set)
     :param solvent: solvent to use
     :param xtb_preopt: pre-optimize with xtb (sets based on mode when None)
@@ -69,7 +70,6 @@ class BDEWorkflow(Workflow, MultiStageOptMixin):
     :param transition_state: whether this is a transition state (not supported)
 
     New:
-    :param mode: Mode for workflow
     :param optimize_fragments: whether to optimize the fragments, or just the starting molecule (default depends on mode)
     :param atoms: atoms to dissociate (1-indexed)
     :param fragment_indices: fragments to dissociate (all fields feed into this, 1-indexed)
@@ -80,7 +80,6 @@ class BDEWorkflow(Workflow, MultiStageOptMixin):
     :param bdes: BDE results
     """
 
-    mode: Mode
     mso_mode: Mode = _sentinel_mso_mode  # type: ignore [assignment]
     frequencies: bool = False
     optimize_fragments: bool = None  # type: ignore [assignment]
@@ -107,15 +106,6 @@ class BDEWorkflow(Workflow, MultiStageOptMixin):
         """
         return f"{type(self).__name__} {self.mode.name}\n" + "\n".join(map(str, self.fragment_indices))
 
-    def __repr__(self) -> str:
-        """
-        Return a string representation of the BDE workflow.
-
-        >>> BDEWorkflow(initial_molecule=Molecule.from_xyz("He 0 0 0"), mode=Mode.METICULOUS, atoms=[])
-        <BDEWorkflow METICULOUS>
-        """
-        return f"<{type(self).__name__} {self.mode.name}>"
-
     @property
     def energies(self) -> tuple[float | None, ...]:
         return tuple(bde.energy for bde in self.bdes)
@@ -128,22 +118,21 @@ class BDEWorkflow(Workflow, MultiStageOptMixin):
 
         return value
 
-    @field_validator("mode")
-    @classmethod
-    def set_mode_auto(cls, mode: Mode) -> Mode:
-        if mode == Mode.AUTO:
-            return Mode.RAPID
-
-        return mode
-
     @field_validator("initial_molecule", mode="before")
     @classmethod
-    def no_charge_or_spin(cls, mol: Molecule) -> Molecule:
+    def no_charge_or_spin(cls, val: Molecule | dict[str, Any]) -> Molecule | dict[str, Any]:
         """Ensure the molecule has no charge or spin."""
+        if isinstance(val, dict):
+            mol = Molecule(**val)
+        elif isinstance(val, Molecule):
+            mol = val
+        else:
+            raise ValueError(f"{val=} is not a Molecule.")
+
         if mol.charge != 0 or mol.multiplicity != 1:
             raise ValueError("Charge and spin partitioning undefined for BDE, only neutral singlet molecules supported.")
 
-        return mol
+        return val
 
     @model_validator(mode="before")
     @classmethod
@@ -159,10 +148,10 @@ class BDEWorkflow(Workflow, MultiStageOptMixin):
         self.fragment_indices = tuple(map(tuple, self.fragment_indices))
 
         match self.mode:
-            case Mode.RECKLESS | Mode.RAPID:
-                # Default off
-                self.optimize_fragments = self.optimize_fragments or False
-            case Mode.CAREFUL | Mode.METICULOUS:
+            case Mode.RECKLESS:
+                # GFN-FF doesn't support open-shell species
+                self.optimize_fragments = False
+            case Mode.RAPID | Mode.CAREFUL | Mode.METICULOUS:
                 # Default on
                 self.optimize_fragments = self.optimize_fragments or self.optimize_fragments is None
             case _:

stjames/workflows/molecular_dynamics.py

@@ -56,5 +56,7 @@ class MolecularDynamicsWorkflow(Workflow):
     calc_settings: Settings
     calc_engine: str | None = None
 
+    save_interval: PositiveInt = 10
+
     # uuids of scan points
     frames: list[Frame] = []

stjames/workflows/multistage_opt.py

@@ -22,9 +22,9 @@ class MultiStageOptSettings(BaseModel):
     RAPID *default
         r²SCAN-3c//GFN2-xTB with GFN0-xTB pre-opt (off by default)
     CAREFUL
-        wB97X-3c//B97-3c with GFN2-xTB pre-opt
+        wB97X-3c//r²SCAN-3c with GFN2-xTB pre-opt
     METICULOUS
-        wB97M-D3BJ/def2-TZVPPD//wB97X-3c//B97-3c with GFN2-xTB pre-opt
+        wB97M-D3BJ/def2-TZVPPD//wB97X-3c//r²SCAN-3c with GFN2-xTB pre-opt
 
     Notes:
     - No solvent in pre-opt
@@ -163,7 +163,7 @@ class MultiStageOptSettings(BaseModel):
                 self.xtb_preopt = (self.xtb_preopt is None) or self.xtb_preopt
                 self.optimization_settings = [
                     *gfn2_pre_opt * self.xtb_preopt,
-                    opt(Method.B973C, solvent=self.solvent, freq=self.frequencies),
+                    opt(Method.R2SCAN3C, solvent=self.solvent, freq=self.frequencies),
                 ]
                 self.singlepoint_settings = sp(Method.WB97X3C, solvent=self.solvent)
 
@@ -171,7 +171,7 @@ class MultiStageOptSettings(BaseModel):
                 self.xtb_preopt = (self.xtb_preopt is None) or self.xtb_preopt
                 self.optimization_settings = [
                     *gfn2_pre_opt * self.xtb_preopt,
-                    opt(Method.B973C, solvent=self.solvent),
+                    opt(Method.R2SCAN3C, solvent=self.solvent),
                     opt(Method.WB97X3C, solvent=self.solvent, freq=self.frequencies),
                 ]
                 self.singlepoint_settings = sp(Method.WB97MD3BJ, "def2-TZVPPD", solvent=self.solvent)
@@ -212,6 +212,12 @@ class MultiStageOptWorkflow(Workflow, MultiStageOptSettings):
     # Populated while running the workflow
     calculations: list[UUID | None] = Field(default_factory=list)
 
+    def __repr__(self) -> str:
+        if self.mode != Mode.MANUAL:
+            return f"<{type(self).__name__} {self.mode.name}>"
+
+        return f"<{type(self).__name__} {self.level_of_theory}>"
+
 
 # the id of a mutable object may change, thus using object()
 _sentinel_msos = object()

stjames/workflows/spin_states.py

@@ -49,6 +49,7 @@ class SpinStatesWorkflow(Workflow, MultiStageOptMixin):
 
     Inherited
     :param initial_molecule: Molecule of interest
+    :param mode: Mode for workflow
     :param multistage_opt_settings: set by mode unless mode=MANUAL (ignores additional settings if set)
     :param solvent: solvent to use
     :param xtb_preopt: pre-optimize with xtb (sets based on mode when None)
@@ -60,7 +61,6 @@ class SpinStatesWorkflow(Workflow, MultiStageOptMixin):
     :param mso_mode: Mode for MultiStageOptSettings
 
     New:
-    :param mode: Mode for workflow
     :param states: multiplicities of the spin state targetted
     :param spin_states: resulting spin states data
 
@@ -72,16 +72,12 @@ class SpinStatesWorkflow(Workflow, MultiStageOptMixin):
     '<SpinStatesWorkflow [1, 3, 5] RAPID>'
     """
 
-    mode: Mode
     mso_mode: Mode = _sentinel_mso_mode  # type: ignore [assignment]
     states: list[PositiveInt]
 
     # Results
     spin_states: list[SpinState] = Field(default_factory=list)
 
-    def __str__(self) -> str:
-        return repr(self)
-
     def __repr__(self) -> str:
         if self.mode != Mode.MANUAL:
             return f"<{type(self).__name__} {self.states} {self.mode.name}>"
@@ -121,14 +117,6 @@ class SpinStatesWorkflow(Workflow, MultiStageOptMixin):
         values["mso_mode"] = values["mode"]
         return values
 
-    @field_validator("mode")
-    @classmethod
-    def set_mode_auto(cls, mode: Mode) -> Mode:
-        if mode == Mode.AUTO:
-            return Mode.RAPID
-
-        return mode
-
     @field_validator("spin_states")
     @classmethod
     def validate_spin_states(cls, spin_states: list[SpinState]) -> list[SpinState]:

stjames/workflows/workflow.py

@@ -1,4 +1,4 @@
-from pydantic import BaseModel, ConfigDict
+from pydantic import field_validator
 
 from ..base import Base
 from ..message import Message
@@ -8,30 +8,17 @@ from ..types import UUID
 
 
 class Workflow(Base):
-    """All workflows should have these properties."""
-
-    initial_molecule: Molecule
-    messages: list[Message] = []
-
-
-class DBCalculation(Base):
-    """Encodes a calculation that's in the database. This isn't terribly useful by itself."""
-
-    uuid: UUID
-
-
-class WorkflowInput(BaseModel):
     """
-    Input for a workflow.
+    Base class for Workflows.
 
     :param initial_molecule: Molecule of interest
-    :param mode: Mode for workflow
+    :param mode: Mode to use
+    :param messages: messages to display
     """
 
-    model_config = ConfigDict(extra="forbid")
-
     initial_molecule: Molecule
-    mode: Mode
+    mode: Mode = Mode.AUTO
+    messages: list[Message] = []
 
     def __str__(self) -> str:
         return repr(self)
@@ -39,8 +26,17 @@ class WorkflowInput(BaseModel):
     def __repr__(self) -> str:
         return f"<{type(self).__name__} {self.mode.name}>"
 
+    @field_validator("mode")
+    @classmethod
+    def set_mode_auto(cls, mode: Mode) -> Mode:
+        """Set the mode to RAPID if AUTO is selected."""
+        if mode == Mode.AUTO:
+            return Mode.RAPID
+
+        return mode
 
-class WorkflowResults(BaseModel):
-    """Results of a workflow."""
 
-    model_config = ConfigDict(extra="forbid", frozen=True)
+class DBCalculation(Base):
+    """Encodes a calculation that's in the database. This isn't terribly useful by itself."""
+
+    uuid: UUID

{stjames-0.0.43.dist-info → stjames-0.0.44.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: stjames
-Version: 0.0.43
+Version: 0.0.44
 Summary: standardized JSON atom/molecule encoding scheme
 Author-email: Corin Wagen <corin@rowansci.com>
 Project-URL: Homepage, https://github.com/rowansci/stjames

{stjames-0.0.43.dist-info → stjames-0.0.44.dist-info}/RECORD

@@ -12,12 +12,12 @@ stjames/int_settings.py,sha256=5HXp8opt5ZyY1UpmfaK7NVloWVLM5jkG0elEEqpVLUo,896
 stjames/message.py,sha256=Rq6QqmHZKecWxYH8fVyXmuoCCPZv8YinvgykSeorXSU,216
 stjames/method.py,sha256=xnfphxyiWZotxQcmgvpFMJDmGEM2B-_5cbPkgYZBIws,1245
 stjames/mode.py,sha256=xw46Cc7f3eTS8i35qECi-8DocAlANhayK3w4akD4HBU,496
-stjames/molecule.py,sha256=ZyqerT0p0CIykdn0vWfvy2UbU4LsVPCUQ7mSUeILkUI,10524
+stjames/molecule.py,sha256=QV_8vscvF48wadWtnt_no5S7j0kHgUbbFr7EnlDnzfk,10558
 stjames/opt_settings.py,sha256=gxXGtjy9l-Q5Wen9eO6T6HHRCuS8rfOofdVQIJj0JcI,550
 stjames/periodic_cell.py,sha256=JDCyynpamggTNi_HnTnnotRbeSMBfYc-srhD-IwUnrg,996
 stjames/py.typed,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 stjames/scf_settings.py,sha256=xMMCQ0hVB4nNFSiWesNQZUa_aLsozSZGYWweAPPDGBg,2356
-stjames/settings.py,sha256=-MSVrfRcBz6O7aRZA-xTtEfJHRJ8BRxc6Bg9wad2DSY,8786
+stjames/settings.py,sha256=tfgEYns6WdsheQ6wpR6uyI8O4s2iTqyH7YWtNQ36k74,8666
 stjames/solvent.py,sha256=u037tmu-9oa21s-WEDZ7VC7nuNVjkqR2ML4JWjWSME4,1158
 stjames/status.py,sha256=wTKNcNxStoEHrxxgr_zTyN90NITa3rxMQZzOgrCifEw,332
 stjames/task.py,sha256=OLINRqe66o7t8arffilwmggrF_7TH0L79u6DhGruxV8,329
@@ -33,20 +33,20 @@ stjames/data/symbol_element.json,sha256=vl_buFusTqBd-muYQtMLtTDLy2OtBI6KkBeqkaWR
 stjames/workflows/__init__.py,sha256=TQwTrX8hzUKBcCV4C05IvePjnEotsAWTbXv4-b8zDRk,331
 stjames/workflows/admet.py,sha256=V8noO0Eb7h2bDFSnj6Pxv4ILm0lGxyVRCi13hE0zmEQ,149
 stjames/workflows/basic_calculation.py,sha256=q48bpab7ZqmRTR4PsGC6bWkuxqkVdJRM8gysevTYXP0,212
-stjames/workflows/bde.py,sha256=rboqtrV1DNwq7MKPht9g5d7ahHxaqGN-PvXlTjGor4M,9831
+stjames/workflows/bde.py,sha256=c_4gGDFSjHvw4CBW21i6ErSAK2Tpypvld2yair1KYXo,9568
 stjames/workflows/conformer.py,sha256=YYwL3l7OaVeea4N9-ihghwa_ieKY6hia9LNbiTraMb0,2732
 stjames/workflows/descriptors.py,sha256=jQ3RuMi7xk799JZ_AL1ARL3yQfWLG03L_VVsK4KIMeY,281
 stjames/workflows/fukui.py,sha256=F5tw5jTqBimo_GiXuThhRpoxauZE5YadZjObLFDCba8,348
-stjames/workflows/molecular_dynamics.py,sha256=ImZN9G1xolkUSXyv0d_KKPtCIPG9uXdkVyJuFdtOToU,1917
-stjames/workflows/multistage_opt.py,sha256=YL-lbpJs8AB5vOERonb7-Q69SIM4feuB9mUtbepYIHA,10040
+stjames/workflows/molecular_dynamics.py,sha256=YsDGkpI_FbB02sVkF1xiUK141cMQaHBjYyvTJarjBaU,1954
+stjames/workflows/multistage_opt.py,sha256=aJGKqsTfVOyZk-dNsM9Z7IEOlpfYw7qvSmxo-u5IeEE,10252
 stjames/workflows/pka.py,sha256=zpR90Yv2L-D56o2mGArM8027DWpnFFnay31UR9Xh5Nc,774
 stjames/workflows/redox_potential.py,sha256=u6QThnqheJp6EDuWiJApJEh-fp0TKGfSyKfa8ykf85g,1211
 stjames/workflows/scan.py,sha256=hL4Hco3Ns0dntjh2G2HhhWmED1mbt0gA_hsglPQ5Vjg,814
-stjames/workflows/spin_states.py,sha256=hzGbYfG4KGYYQPV4cF0ufCndDMoIVnZt2ZZt7LqvJgc,4854
+stjames/workflows/spin_states.py,sha256=hzxDG8pBlmae8EUEizl0sn6nsXYk4ClmeH-cFZ4bSIc,4606
 stjames/workflows/tautomer.py,sha256=kZSCHo2Q7LzqtQjF_WyyxjECkndG49T9QOM12hsUkx8,421
-stjames/workflows/workflow.py,sha256=t5Yz-d5WgSQEiHbiZfc4NQ653mEnydiGZ-lEkkPYAKw,994
-stjames-0.0.43.dist-info/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
-stjames-0.0.43.dist-info/METADATA,sha256=9gZNt8YmerGV47ExAhb0Cie2toEDtPt2SkhgeWf7Yjc,1628
-stjames-0.0.43.dist-info/WHEEL,sha256=cVxcB9AmuTcXqmwrtPhNK88dr7IR_b6qagTj0UvIEbY,91
-stjames-0.0.43.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
-stjames-0.0.43.dist-info/RECORD,,
+stjames/workflows/workflow.py,sha256=tIu5naADYgYS7kdW8quvGEWHWosBcrIdcD7L86v-uMQ,976
+stjames-0.0.44.dist-info/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
+stjames-0.0.44.dist-info/METADATA,sha256=WxNrF-JxZt7kqljgnu2Ou8i-1lSWefeX3q2GNFDe6Io,1628
+stjames-0.0.44.dist-info/WHEEL,sha256=GV9aMThwP_4oNCtvEC2ec3qUYutgWeAzklro_0m4WJQ,91
+stjames-0.0.44.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
+stjames-0.0.44.dist-info/RECORD,,

{stjames-0.0.43.dist-info → stjames-0.0.44.dist-info}/WHEEL

@@ -1,5 +1,5 @@
 Wheel-Version: 1.0
-Generator: setuptools (74.1.2)
+Generator: setuptools (75.1.0)
 Root-Is-Purelib: true
 Tag: py3-none-any