dpdata.abacus package

Submodules

dpdata.abacus.md module

dpdata.abacus.md.get_coord_dump_freq(inlines)

dpdata.abacus.md.get_coords_from_dump(dumplines, natoms)

dpdata.abacus.md.get_energy(outlines, ndump, dump_freq)

dpdata.abacus.md.get_frame(fname)

dpdata.abacus.md.get_path_out(fname, inlines)

dpdata.abacus.relax module

dpdata.abacus.relax.get_coords_from_log(loglines, natoms)

NOTICE: unit of coords and cells is Angstrom order:

coordinate cell (no output if cell is not changed) energy (no output, if SCF is not converged) force (no output, if cal_force is not setted or abnormal ending) stress (no output, if set cal_stress is not setted or abnormal ending).

dpdata.abacus.relax.get_frame(fname)

dpdata.abacus.relax.get_log_file(fname, inlines)

dpdata.abacus.scf module

dpdata.abacus.scf.CheckFile(ifile)

dpdata.abacus.scf.collect_force(outlines)

dpdata.abacus.scf.collect_stress(outlines)

dpdata.abacus.scf.get_block(lines, keyword, skip=0, nlines=None)

dpdata.abacus.scf.get_cell(geometry_inlines)

dpdata.abacus.scf.get_coords(celldm, cell, geometry_inlines, inlines=None)

dpdata.abacus.scf.get_energy(outlines)

dpdata.abacus.scf.get_force(outlines, natoms)

dpdata.abacus.scf.get_frame(fname)

dpdata.abacus.scf.get_frame_from_stru(fname)

dpdata.abacus.scf.get_geometry_in(fname, inlines)

dpdata.abacus.scf.get_nele_from_stru(geometry_inlines)

dpdata.abacus.scf.get_path_out(fname, inlines)

dpdata.abacus.scf.get_stress(outlines)

dpdata.abacus.scf.get_stru_block(lines, keyword)

dpdata.abacus.scf.make_unlabeled_stru(data, frame_idx, pp_file=None, numerical_orbital=None, numerical_descriptor=None, mass=None)