A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.

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CMMDE/lib

History

Aditya Wibawa Sakti be5cb3dce0 add XTB1 to the DFTB+ module		2 years ago
..
__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