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MANIFEST.in
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MANIFEST.in
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include .gitignore
include LICENSE
include README.md
include pyproject.toml
include CMakeLists.txt
include logo.png
include molbar/__init__.py
include molbar/barcode.py
include molbar/barcodes/barcodes.py
include molbar/barcodes/spectrum.py
include molbar/data/element_data.json
include molbar/data/ideal_geometries.json
include molbar/data/ideal_geometries/bent.xyz
include molbar/data/ideal_geometries/data.py
include molbar/data/ideal_geometries/ferrocene.xyz
include molbar/data/ideal_geometries/formate.xyz
include molbar/data/ideal_geometries/ideal_geometries.py
include molbar/data/ideal_geometries/linear_cn1.xyz
include molbar/data/ideal_geometries/linear_cn2.xyz
include molbar/data/ideal_geometries/octahedral.xyz
include molbar/data/ideal_geometries/pentagonal_bipyramidal.xyz
include molbar/data/ideal_geometries/pentagonal_bipyramidal_formate.xyz
include molbar/data/ideal_geometries/seesaw.xyz
include molbar/data/ideal_geometries/square_antiprismatic.xyz
include molbar/data/ideal_geometries/square_planar.xyz
include molbar/data/ideal_geometries/square_pyramidal.xyz
include molbar/data/ideal_geometries/t_shaped.xyz
include molbar/data/ideal_geometries/tetrahedral.xyz
include molbar/data/ideal_geometries/trigonal_bipyramidal.xyz
include molbar/data/ideal_geometries/trigonal_planar.xyz
include molbar/data/ideal_geometries/trigonal_planar_squeezed.xyz
include molbar/data/ideal_geometries/trigonal_pyramidal.xyz
include molbar/data/soap.json
include molbar/exceptions/error.py
include molbar/force_field/__init__.py
include molbar/force_field/a_angle_derivatives.f90
include molbar/force_field/a_dihedral_derivatives.f90
include molbar/force_field/analytical_derivatives.f90
include molbar/force_field/angle_derivatives.f90
include molbar/force_field/b_angle_derivatives.f90
include molbar/force_field/b_dihedral_derivatives.f90
include molbar/force_field/bond_derivatives.f90
include molbar/force_field/c_angle_derivatives.f90
include molbar/force_field/c_dihedral_derivatives.f90
include molbar/force_field/d_dihedral_derivatives.f90
include molbar/force_field/dihedral_derivatives.f90
include molbar/force_field/energy.f90
include molbar/force_field/fortran_helper.f90
include molbar/force_field/inv_rij_derivatives.f90
include molbar/force_field/repulsion_derivatives.f90
include molbar/fortranlib
include molbar/helper/debug.py
include molbar/helper/input.py
include molbar/helper/parser.py
include molbar/helper/printer.py
include molbar/helper/rank.py
include molbar/helper/fragcount.py
include molbar/helper/symcheck.py
include molbar/helper/ensemble_splitter.py
include molbar/helper/invstruc.py
include molbar/helper/vector.py
include molbar/indices/determine_chirality.py
include molbar/indices/absolute_conf.py
include molbar/indices/opd.f90
include molbar/indices/relative_conf.py
include molbar/io/filereader.py
include molbar/main.py
include molbar/misc/metal_topology.py
include molbar/molgraph/cycles.py
include molbar/molgraph/edges/bo_matrix.f90
include molbar/molgraph/edges/bond_order.py
include molbar/molgraph/edges/coordination.py
include molbar/molgraph/edges/dihedral.py
include molbar/molgraph/edges/edges.py
include molbar/molgraph/edges/unsaturated_edges.f90
include molbar/molgraph/edges/unsaturated_graph.f90
include molbar/molgraph/edges/valence_conditions.f90
include molbar/molgraph/fraggraph.py
include molbar/molgraph/molgraph.py
include molbar/molgraph/modify.py
include molbar/molgraph/nodes/nodes.py
include molbar/molgraph/nodes/priorities.py
include molbar/molgraph/nodes/vsepr.py
include molbar/molgraph/repulsion.py
include molbar/topography/geomopt.py
include molbar/topography/index_constraints.py
include molbar/topography/newton_cg.py
include molbar/topography/unification.py
include molbar/runcalc/runcalc.py
include molbar/idealize.py
include requirements.txt
include setup.py
exclude build_wheels/
exclude _skbuild/
exclude tests/
exclude dist/