dpdata.vasp package

Submodules

dpdata.vasp.outcar module

dpdata.vasp.outcar.analyze_block(lines, ntot, nelm, ml=False)[source]
dpdata.vasp.outcar.get_frames(fname, begin=0, step=1, ml=False, convergence_check=True)[source]
dpdata.vasp.outcar.get_outcar_block(fp, ml=False)[source]
dpdata.vasp.outcar.system_info(lines, type_idx_zero=False)[source]

dpdata.vasp.poscar module

dpdata.vasp.poscar.from_system_data(system, f_idx=0, skip_zeros=True)[source]
dpdata.vasp.poscar.to_system_data(lines)[source]

dpdata.vasp.xml module

dpdata.vasp.xml.analyze(fname, type_idx_zero=False, begin=0, step=1)[source]

Deal with broken xml file.

dpdata.vasp.xml.analyze_atominfo(atominfo_xml)[source]
dpdata.vasp.xml.analyze_calculation(cc)[source]
dpdata.vasp.xml.check_name(item, name)[source]
dpdata.vasp.xml.formulate_config(eles, types, posi, cell, ener, forc, strs_)[source]
dpdata.vasp.xml.get_varray(varray)[source]