.gitignore
CMakeLists.txt
LICENSE
MANIFEST.in
README.md
logo.png
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/barcodes.py
molbar/barcodes/spectrum.py
molbar/data/element_data.json
molbar/data/ideal_geometries.json
molbar/data/soap.json
molbar/data/ideal_geometries/bent.xyz
molbar/data/ideal_geometries/data.py
molbar/data/ideal_geometries/ferrocene.xyz
molbar/data/ideal_geometries/formate.xyz
molbar/data/ideal_geometries/ideal_geometries.py
molbar/data/ideal_geometries/linear_cn1.xyz
molbar/data/ideal_geometries/linear_cn2.xyz
molbar/data/ideal_geometries/octahedral.xyz
molbar/data/ideal_geometries/pentagonal_bipyramidal.xyz
molbar/data/ideal_geometries/pentagonal_bipyramidal_formate.xyz
molbar/data/ideal_geometries/seesaw.xyz
molbar/data/ideal_geometries/square_antiprismatic.xyz
molbar/data/ideal_geometries/square_planar.xyz
molbar/data/ideal_geometries/square_pyramidal.xyz
molbar/data/ideal_geometries/t_shaped.xyz
molbar/data/ideal_geometries/tetrahedral.xyz
molbar/data/ideal_geometries/trigonal_bipyramidal.xyz
molbar/data/ideal_geometries/trigonal_planar.xyz
molbar/data/ideal_geometries/trigonal_planar_squeezed.xyz
molbar/data/ideal_geometries/trigonal_pyramidal.xyz
molbar/exceptions/error.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/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/helper/debug.py
molbar/helper/input.py
molbar/helper/parser.py
molbar/helper/printer.py
molbar/helper/rank.py
molbar/helper/vector.py
molbar/indices/absolute_conf.py
molbar/indices/opd.f90
molbar/indices/relative_conf.py
molbar/io/filereader.py
molbar/misc/metal_topology.py
molbar/molgraph/cycles.py
molbar/molgraph/fraggraph.py
molbar/molgraph/molgraph.py
molbar/molgraph/repulsion.py
molbar/molgraph/edges/bo_matrix.f90
molbar/molgraph/edges/bond_order.py
molbar/molgraph/edges/coordination.py
molbar/molgraph/edges/dihedral.py
molbar/molgraph/edges/edges.py
molbar/molgraph/edges/unsaturated_edges.f90
molbar/molgraph/edges/unsaturated_graph.f90
molbar/molgraph/edges/valence_conditions.f90
molbar/molgraph/nodes/nodes.py
molbar/molgraph/nodes/priorities.py
molbar/molgraph/nodes/vsepr.py
molbar/topography/geomopt.py
molbar/topography/index_constraints.py
molbar/topography/newton_cg.py
molbar/topography/unification.py