A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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Aditya Wibawa Sakti be5cb3dce0 add XTB1 to the DFTB+ module 2 years ago
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__pycache__ add XTB1 to the DFTB+ module 2 years ago
cmmde_adsorbate.py mod README 2 years ago
cmmde_array.py mod README 2 years ago
cmmde_atoms.py mod README 2 years ago
cmmde_bravais.py mod README 2 years ago
cmmde_bulk.py mod README 2 years ago
cmmde_cell.py mod README 2 years ago
cmmde_clusterutil.py mod README 2 years ago
cmmde_compounds.py mod README 2 years ago
cmmde_cubic.py mod README 2 years ago
cmmde_data.py mod README 2 years ago
cmmde_dcdftb.py mod README 2 years ago
cmmde_decahedron.py mod README 2 years ago
cmmde_density.py mod README 2 years ago
cmmde_dftb.py add XTB1 to the DFTB+ module 2 years ago
cmmde_dock.py mod README 2 years ago
cmmde_fit.py mod README 2 years ago
cmmde_formats.py mod README 2 years ago
cmmde_gen2poscar.py mod README 2 years ago
cmmde_hexagonal.py mod README 2 years ago
cmmde_hubbard.py added non-slurm calculations 2 years ago
cmmde_icosahedron.py mod README 2 years ago
cmmde_mass.py mod README 2 years ago
cmmde_mdpro.py mod README 2 years ago
cmmde_monoclinic.py mod README 2 years ago
cmmde_msd_com.py mod README 2 years ago
cmmde_nw.py mod README 2 years ago
cmmde_octahedron.py mod README 2 years ago
cmmde_orca.py mod README 2 years ago
cmmde_orthorhombic.py mod README 2 years ago
cmmde_parallel.py mod README 2 years ago
cmmde_poscar2gen.py mod README 2 years ago
cmmde_qe.py mod README 2 years ago
cmmde_rdf.py mod README 2 years ago
cmmde_solution.py mod README 2 years ago
cmmde_spacegroup.py mod README 2 years ago
cmmde_stress.py mod README 2 years ago
cmmde_surface.py mod README 2 years ago
cmmde_surface_with_termination.py mod README 2 years ago
cmmde_symbols.py mod README 2 years ago
cmmde_tetragonal.py mod README 2 years ago
cmmde_tetrahedron.py mod README 2 years ago
cmmde_tools.py mod README 2 years ago
cmmde_triclinic.py mod README 2 years ago
cmmde_unit.py mod README 2 years ago
cmmde_units.py mod README 2 years ago
cmmde_utils.py mod README 2 years ago
cmmde_xtb.py added non-slurm calculations 2 years ago