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MANIFEST.in
README.md
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pyproject.toml
requirements.txt
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molbar/force_field/a_angle_derivatives.f90
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molbar/force_field/analytical_derivatives.f90
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molbar/force_field/b_angle_derivatives.f90
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molbar/force_field/bond_derivatives.f90
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molbar/force_field/energy.f90
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molbar/force_field/repulsion_derivatives.f90
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molbar/helper/printer.py
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molbar/indices/opd.f90
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molbar/io/filereader.py
molbar/misc/metal_topology.py
molbar/molgraph/cycles.py
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molbar/molgraph/edges/bo_matrix.f90
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molbar/topography/geomopt.py
molbar/topography/index_constraints.py
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tests/test_barcode.py