pyphyschemtools.quantumChem_corner package

Submodules

pyphyschemtools.quantumChem_corner.GScan_Analyzis module

pyphyschemtools.quantumChem_corner.GScan_Analyzis.kabsch_rotate(P, Q)[source]: Aligns coordinate matrix P onto reference matrix Q to minimize RMSD. Using the Kabsch algorithm (SVD based).

pyphyschemtools.quantumChem_corner.GScan_Analyzis.main()[source]

pyphyschemtools.quantumChem_corner.cif2pos module

pyphyschemtools.quantumChem_corner.cif2pos.clean_symbol(label)[source]: Extrait le symbole pur sans les chiffres pour ASE.

pyphyschemtools.quantumChem_corner.cif2pos.convert()[source]

pyphyschemtools.quantumChem_corner.pos2cif module

pyphyschemtools.quantumChem_corner.pos2cif.fix_cif(output, full_symbols)[source]

pyphyschemtools.quantumChem_corner.pos2cif.fix_xyz(output, full_symbols)[source]

pyphyschemtools.quantumChem_corner.pos2cif.main()[source]

pyphyschemtools.quantumChem_corner.pos2xxx module

pyphyschemtools.quantumChem_corner.pos2xxx.fix_cif(output, full_symbols)[source]

pyphyschemtools.quantumChem_corner.pos2xxx.fix_xyz(output, full_symbols)[source]

pyphyschemtools.quantumChem_corner.pos2xxx.main()[source]

pyphyschemtools.quantumChem_corner.pos2xyz module

pyphyschemtools.quantumChem_corner.pos2xyz.fix_cif(output, full_symbols)[source]

pyphyschemtools.quantumChem_corner.pos2xyz.fix_xyz(output, full_symbols)[source]

pyphyschemtools.quantumChem_corner.pos2xyz.main()[source]

pyphyschemtools.quantumChem_corner.wrappers module

pyphyschemtools.quantumChem_corner.wrappers.clean_vasp()[source]

pyphyschemtools.quantumChem_corner.wrappers.cp_g()[source]

pyphyschemtools.quantumChem_corner.wrappers.cp_vasp()[source]

pyphyschemtools.quantumChem_corner.wrappers.g_parser()[source]

pyphyschemtools.quantumChem_corner.wrappers.gp2bw()[source]

pyphyschemtools.quantumChem_corner.wrappers.h_vasp()[source]

pyphyschemtools.quantumChem_corner.wrappers.manip_cell()[source]

pyphyschemtools.quantumChem_corner.wrappers.restart_vasp()[source]

pyphyschemtools.quantumChem_corner.wrappers.run_script(subfolder, filename)[source]: Fonction générique pour lancer un script Bash ou un binaire Fortran.

pyphyschemtools.quantumChem_corner.wrappers.sel4vib_vasp()[source]

pyphyschemtools.quantumChem_corner.wrappers.select_lobster()[source]

pyphyschemtools.quantumChem_corner.wrappers.thermo_vasp()[source]

pyphyschemtools.quantumChem_corner.wrappers.vasp_cv()[source]

pyphyschemtools.quantumChem_corner.wrappers.vib_vasp()[source]