dpdata.siesta package#

Submodules#

dpdata.siesta.aiMD_output module#

dpdata.siesta.aiMD_output.covert_dimension(arr, num)[source]#
dpdata.siesta.aiMD_output.extract_keyword(fout, keyword, down_line_num, begin_column, read_column_num, is_repeated_read, column_num)[source]#
dpdata.siesta.aiMD_output.get_aiMD_frame(fname)[source]#
dpdata.siesta.aiMD_output.get_atom_name(fout)[source]#
dpdata.siesta.aiMD_output.get_atom_numbs(atomtypes)[source]#
dpdata.siesta.aiMD_output.get_atom_types(fout, atomnums)[source]#
dpdata.siesta.aiMD_output.get_single_line_tail(fin, keyword, num=1)[source]#
dpdata.siesta.aiMD_output.get_virial(fout, cell)[source]#
dpdata.siesta.aiMD_output.obtain_nframe(fname)[source]#

dpdata.siesta.output module#

dpdata.siesta.output.extract_keyword(fout, keyword, down_line_num, begin_column, column_num)[source]#
dpdata.siesta.output.get_atom_name(fout)[source]#
dpdata.siesta.output.get_atom_numbs(atomtypes)[source]#
dpdata.siesta.output.get_atom_types(fout, atomnums)[source]#
dpdata.siesta.output.get_single_line_tail(fin, keyword, num=1)[source]#
dpdata.siesta.output.get_virial(fout, cells)[source]#
dpdata.siesta.output.obtain_frame(fname)[source]#