stuff

docs/source/helpers.rst

@@ -5,3 +5,4 @@ Helpers
   :maxdepth: 1
 
   MAEExtractor <_autosummary/stko.MAEExtractor>
+  XTBExtractor <_autosummary/stko.XTBExtractor>

src/stko/__init__.py

@@ -2,23 +2,31 @@
 
 from stko import functional_groups, molecule_analysis
 from stko._internal.calculators.extractors.orca_extractor import OrcaExtractor
+from stko._internal.calculators.extractors.xtb_extractor import XTBExtractor
 from stko._internal.calculators.open_babel_calculators import OpenBabelEnergy
 from stko._internal.calculators.orca_calculators import OrcaEnergy
 from stko._internal.calculators.planarity_calculators import (
     PlanarityCalculator,
 )
 from stko._internal.calculators.rdkit_calculators import MMFFEnergy, UFFEnergy
 from stko._internal.calculators.results.energy_results import EnergyResults
+from stko._internal.calculators.results.orca_results import OrcaResults
+from stko._internal.calculators.results.planarity_results import (
+    PlanarityResults,
+)
+from stko._internal.calculators.results.rmsd_results import RmsdResults
+from stko._internal.calculators.results.shape_results import ShapeResults
 from stko._internal.calculators.results.torsion_results import (
     ConstructedMoleculeTorsionResults,
+    TorsionResults,
 )
+from stko._internal.calculators.results.xtb_results import XTBResults
 from stko._internal.calculators.rmsd_calculators import (
     RmsdCalculator,
     RmsdMappedCalculator,
 )
 from stko._internal.calculators.shape_calculators import (
     ShapeCalculator,
-    ShapeResults,
 )
 from stko._internal.calculators.torsion_calculators import (
     ConstructedMoleculeTorsionCalculator,
@@ -38,6 +46,11 @@
 )
 from stko._internal.molecular.networkx.network import Network
 from stko._internal.molecular.periodic.unitcell import UnitCell
+from stko._internal.molecular.periodic.utilities import (
+    cap_absolute_value,
+    get_approximate_cell_size,
+    get_from_parameters,
+)
 from stko._internal.molecular.topology_extractor.topology_extractor import (
     TopologyExtractor,
 )
@@ -64,11 +77,33 @@
 from stko._internal.optimizers.xtb import XTB, XTBCREST, XTBFF, XTBFFCREST
 from stko._internal.types import ConstructedMoleculeT, MoleculeT
 from stko._internal.utilities.exceptions import (
+    CalculatorError,
+    ConvergenceError,
+    ConversionError,
     DifferentAtomError,
     DifferentMoleculeError,
+    ExpectedMetalError,
+    ForceFieldError,
+    ForceFieldSetupError,
+    InputError,
+    InvalidSolventError,
+    LewisStructureError,
+    NotCompletedError,
+    NotStartedError,
+    OptimizerError,
+    PathError,
+    SettingConflictError,
     WrapperNotInstalledError,
 )
-from stko._internal.utilities.utilities import get_torsion_info_angles
+from stko._internal.utilities.utilities import (
+    calculate_angle,
+    calculate_dihedral,
+    get_atom_distance,
+    get_torsion_info_angles,
+    is_valid_xtb_solvent,
+    unit_vector,
+    vector_angle,
+)
 
 MoleculeT = MoleculeT  # noqa: PLW0127
 """Type parameter matching any :class:`stk.Molecule` or subclasses."""
@@ -87,13 +122,19 @@
     "UFFEnergy",
     "EnergyResults",
     "ConstructedMoleculeTorsionResults",
+    "TorsionResults",
+    "XTBResults",
     "RmsdCalculator",
     "RmsdMappedCalculator",
     "ShapeCalculator",
+    "OrcaResults",
+    "PlanarityResults",
+    "RmsdResults",
     "ShapeResults",
     "ConstructedMoleculeTorsionCalculator",
     "MatchedTorsionCalculator",
     "TorsionCalculator",
+    "XTBExtractor",
     "XTBEnergy",
     "Du",
     "PositionedAtom",
@@ -103,6 +144,9 @@
     "MoleculeTransformer",
     "Network",
     "UnitCell",
+    "cap_absolute_value",
+    "get_approximate_cell_size",
+    "get_from_parameters",
     "TopologyExtractor",
     "TopologyInfo",
     "Torsion",
@@ -133,5 +177,25 @@
     "WrapperNotInstalledError",
     "DifferentMoleculeError",
     "DifferentAtomError",
+    "InputError",
+    "PathError",
+    "ConvergenceError",
+    "CalculatorError",
+    "ConversionError",
+    "ExpectedMetalError",
+    "ForceFieldError",
+    "ForceFieldSetupError",
+    "LewisStructureError",
+    "NotCompletedError",
+    "NotStartedError",
+    "SettingConflictError",
+    "InvalidSolventError",
+    "OptimizerError",
     "get_torsion_info_angles",
+    "calculate_angle",
+    "calculate_dihedral",
+    "vector_angle",
+    "unit_vector",
+    "is_valid_xtb_solvent",
+    "get_atom_distance",
 ]