CMakeLists.txt
LICENSE
MANIFEST.in
README.md
pyproject.toml
requirements.txt
setup.py
molbar/__init__.py
molbar/barcode.py
molbar/main.py
molbar.egg-info/PKG-INFO
molbar.egg-info/SOURCES.txt
molbar.egg-info/dependency_links.txt
molbar.egg-info/entry_points.txt
molbar.egg-info/requires.txt
molbar.egg-info/top_level.txt
molbar/barcodes/__init__.py
molbar/barcodes/diagonalization.py
molbar/barcodes/molbar.py
molbar/barcodes/run_calc.py
molbar/chirality/__init__.py
molbar/chirality/chirality.py
molbar/chirality/chirality_index.py
molbar/chirality/opd.f90
molbar/constraints/__init__.py
molbar/constraints/allene_constraints.py
molbar/constraints/bond_constraints.py
molbar/constraints/double_bond_constraints.py
molbar/constraints/geometry_constraints.py
molbar/constraints/input_constraint.py
molbar/constraints/ring_constraints.py
molbar/data/__init__.py
molbar/data/config.json
molbar/data/config.py
molbar/data/convert_model_weights.py
molbar/force_field/__init__.py
molbar/force_field/a_angle_derivatives.f90
molbar/force_field/a_dihedral_derivatives.f90
molbar/force_field/analytical_derivatives.f90
molbar/force_field/ancopt_optimizer.f90
molbar/force_field/angle_derivatives.f90
molbar/force_field/b_angle_derivatives.f90
molbar/force_field/b_dihedral_derivatives.f90
molbar/force_field/bond_derivatives.f90
molbar/force_field/c_angle_derivatives.f90
molbar/force_field/c_dihedral_derivatives.f90
molbar/force_field/d_dihedral_derivatives.f90
molbar/force_field/dihedral_derivatives.f90
molbar/force_field/energy.f90
molbar/force_field/fortran_helper.f90
molbar/force_field/inv_rij_derivatives.f90
molbar/force_field/repulsion_derivatives.f90
molbar/geometry/__init__.py
molbar/geometry/geometry.py
molbar/molecule/__init__.py
molbar/molecule/molecule.py
molbar/topography/__init__.py
molbar/topography/steric_hinderance.py
molbar/topography/steric_model.py
molbar/topography/topography.py
molbar/topology/__init__.py
molbar/topology/priorities.py
molbar/topology/rings.py
molbar/topology/topology.py
molbar/topology/wbo.py
molbar/topology/wbo_model.py
molbar/utils/__init__.py
molbar/utils/debug.py
molbar/utils/debug_optimizer.py
molbar/utils/ensemble_splitter.py
molbar/utils/fragcount.py
molbar/utils/input.py
molbar/utils/invstruc.py
molbar/utils/logger.py
molbar/utils/mbslice.py
molbar/utils/molbaropt.py
molbar/utils/moldiff.py
molbar/utils/optimizer.py
molbar/utils/parser.py
molbar/utils/printer.py
molbar/utils/symcheck.py
molbar/utils/vector.py
tests/test_allene_constraints.py
tests/test_allene_constraints_integration.py
tests/test_atom_count_independence.py
tests/test_atropisomerism.py
tests/test_barcode.py
tests/test_bond_constraints.py
tests/test_bond_constraints_integration.py
tests/test_chiral_core_isolation.py
tests/test_chirality.py
tests/test_chirality_index.py
tests/test_core_focused_chirality.py
tests/test_debug.py
tests/test_diagonalization.py
tests/test_double_bond_constraints.py
tests/test_double_bond_constraints_integration.py
tests/test_ensemble_splitter.py
tests/test_examples.py
tests/test_fragcount.py
tests/test_fullerene_size_independence.py
tests/test_geometry.py
tests/test_geometry_constraints.py
tests/test_geometry_constraints_integration.py
tests/test_geometry_integration.py
tests/test_input.py
tests/test_integration.py
tests/test_invstruc.py
tests/test_main.py
tests/test_main_logging.py
tests/test_mbslice.py
tests/test_molbar_core.py
tests/test_moldiff.py
tests/test_molecule.py
tests/test_molecule_integration.py
tests/test_parser.py
tests/test_printer.py
tests/test_priorities.py
tests/test_priorities_integration.py
tests/test_rigid_bonds.py
tests/test_ring_constraints.py
tests/test_ring_constraints_integration.py
tests/test_rings.py
tests/test_run_calc.py
tests/test_steric_hinderance.py
tests/test_symcheck.py
tests/test_topography.py
tests/test_topology.py
tests/test_topology_integration.py
tests/test_vector.py
tests/test_wbo.py
tests/test_wbo_model.py