stjames 0.0.38__tar.gz → 0.0.39__tar.gz
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Potentially problematic release.
This version of stjames might be problematic. Click here for more details.
- {stjames-0.0.38/stjames.egg-info → stjames-0.0.39}/PKG-INFO +1 -1
- {stjames-0.0.38 → stjames-0.0.39}/pyproject.toml +1 -1
- {stjames-0.0.38 → stjames-0.0.39}/stjames/base.py +1 -1
- {stjames-0.0.38 → stjames-0.0.39}/stjames/method.py +1 -1
- {stjames-0.0.38 → stjames-0.0.39}/stjames/molecule.py +5 -5
- {stjames-0.0.38 → stjames-0.0.39}/stjames/settings.py +1 -0
- {stjames-0.0.38 → stjames-0.0.39/stjames.egg-info}/PKG-INFO +1 -1
- {stjames-0.0.38 → stjames-0.0.39}/LICENSE +0 -0
- {stjames-0.0.38 → stjames-0.0.39}/README.md +0 -0
- {stjames-0.0.38 → stjames-0.0.39}/setup.cfg +0 -0
- {stjames-0.0.38 → stjames-0.0.39}/stjames/__init__.py +0 -0
- {stjames-0.0.38 → stjames-0.0.39}/stjames/_deprecated_solvent_settings.py +0 -0
- {stjames-0.0.38 → stjames-0.0.39}/stjames/basis_set.py +0 -0
- {stjames-0.0.38 → stjames-0.0.39}/stjames/calculation.py +0 -0
- {stjames-0.0.38 → stjames-0.0.39}/stjames/constraint.py +0 -0
- {stjames-0.0.38 → stjames-0.0.39}/stjames/correction.py +0 -0
- {stjames-0.0.38 → stjames-0.0.39}/stjames/diis_settings.py +0 -0
- {stjames-0.0.38 → stjames-0.0.39}/stjames/grid_settings.py +0 -0
- {stjames-0.0.38 → stjames-0.0.39}/stjames/int_settings.py +0 -0
- {stjames-0.0.38 → stjames-0.0.39}/stjames/message.py +0 -0
- {stjames-0.0.38 → stjames-0.0.39}/stjames/mode.py +0 -0
- {stjames-0.0.38 → stjames-0.0.39}/stjames/opt_settings.py +0 -0
- {stjames-0.0.38 → stjames-0.0.39}/stjames/py.typed +0 -0
- {stjames-0.0.38 → stjames-0.0.39}/stjames/scf_settings.py +0 -0
- {stjames-0.0.38 → stjames-0.0.39}/stjames/solvent.py +0 -0
- {stjames-0.0.38 → stjames-0.0.39}/stjames/status.py +0 -0
- {stjames-0.0.38 → stjames-0.0.39}/stjames/task.py +0 -0
- {stjames-0.0.38 → stjames-0.0.39}/stjames/thermochem_settings.py +0 -0
- {stjames-0.0.38 → stjames-0.0.39}/stjames/workflows/__init__.py +0 -0
- {stjames-0.0.38 → stjames-0.0.39}/stjames/workflows/conformer.py +0 -0
- {stjames-0.0.38 → stjames-0.0.39}/stjames/workflows/descriptors.py +0 -0
- {stjames-0.0.38 → stjames-0.0.39}/stjames/workflows/fukui.py +0 -0
- {stjames-0.0.38 → stjames-0.0.39}/stjames/workflows/pka.py +0 -0
- {stjames-0.0.38 → stjames-0.0.39}/stjames/workflows/redox_potential.py +0 -0
- {stjames-0.0.38 → stjames-0.0.39}/stjames/workflows/scan.py +0 -0
- {stjames-0.0.38 → stjames-0.0.39}/stjames/workflows/tautomer.py +0 -0
- {stjames-0.0.38 → stjames-0.0.39}/stjames/workflows/workflow.py +0 -0
- {stjames-0.0.38 → stjames-0.0.39}/stjames.egg-info/SOURCES.txt +0 -0
- {stjames-0.0.38 → stjames-0.0.39}/stjames.egg-info/dependency_links.txt +0 -0
- {stjames-0.0.38 → stjames-0.0.39}/stjames.egg-info/requires.txt +0 -0
- {stjames-0.0.38 → stjames-0.0.39}/stjames.egg-info/top_level.txt +0 -0
|
@@ -18,7 +18,7 @@ class Base(pydantic.BaseModel):
|
|
|
18
18
|
|
|
19
19
|
|
|
20
20
|
class LowercaseStrEnum(str, Enum):
|
|
21
|
-
"""Enum where hyphens and case are ignored."""
|
|
21
|
+
"""Enum where hyphens, underscores, and case are ignored."""
|
|
22
22
|
|
|
23
23
|
@classmethod
|
|
24
24
|
def _missing_(cls, value: str) -> str | None: # type: ignore
|
|
@@ -10,7 +10,7 @@ from .base import Base
|
|
|
10
10
|
|
|
11
11
|
|
|
12
12
|
class VibrationalMode(Base):
|
|
13
|
-
frequency: float
|
|
13
|
+
frequency: float # in cm-1
|
|
14
14
|
reduced_mass: float
|
|
15
15
|
force_constant: float
|
|
16
16
|
displacements: list[list[float]]
|
|
@@ -18,7 +18,7 @@ class VibrationalMode(Base):
|
|
|
18
18
|
|
|
19
19
|
class Atom(Base):
|
|
20
20
|
atomic_number: NonNegativeInt
|
|
21
|
-
position: list[float]
|
|
21
|
+
position: list[float] # in Å
|
|
22
22
|
|
|
23
23
|
|
|
24
24
|
class Molecule(Base):
|
|
@@ -26,10 +26,10 @@ class Molecule(Base):
|
|
|
26
26
|
multiplicity: PositiveInt
|
|
27
27
|
atoms: list[Atom]
|
|
28
28
|
|
|
29
|
-
energy: Optional[float] = None
|
|
29
|
+
energy: Optional[float] = None # in Hartree
|
|
30
30
|
scf_iterations: Optional[NonNegativeInt] = None
|
|
31
31
|
scf_completed: Optional[bool] = None
|
|
32
|
-
elapsed: Optional[float] = None
|
|
32
|
+
elapsed: Optional[float] = None # in seconds
|
|
33
33
|
|
|
34
34
|
homo_lumo_gap: Optional[float] = None # in eV
|
|
35
35
|
|
|
@@ -37,7 +37,7 @@ class Molecule(Base):
|
|
|
37
37
|
|
|
38
38
|
mulliken_charges: Optional[list[float]] = None
|
|
39
39
|
mulliken_spin_densities: Optional[list[float]] = None
|
|
40
|
-
dipole: Optional[list[float]] = None
|
|
40
|
+
dipole: Optional[list[float]] = None # in Debye
|
|
41
41
|
|
|
42
42
|
vibrational_modes: Optional[list[VibrationalMode]] = None
|
|
43
43
|
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|