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PublicationsGitHubdpdata.siesta package
dpdata.siesta.aiMD_output module
- dpdata.siesta.aiMD_output.covert_dimension(arr, 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.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]