diff --git a/python/converters/plovasp/__init__.py b/python/converters/plovasp/__init__.py new file mode 100644 index 00000000..e69de29b diff --git a/python/converters/plovasp/main.py b/python/converters/plovasp/main.py index bb4cd5c7..7dc1c6c1 100644 --- a/python/converters/plovasp/main.py +++ b/python/converters/plovasp/main.py @@ -14,6 +14,29 @@ from inpconf import ConfigParameters from elstruct import ElectronicStructure from plotools import generate_plo, output_as_text +def generate_and_output_as_text(conf_filename, vasp_dir): + """ + Parse config file, process VASP data, and store as text. + """ +# Prepare input-file parameters + pars = ConfigParameters(conf_filename, verbosity=0) + pars.parse_input() + +# Read VASP data + if 'efermi' in pars.general: + efermi_required = False + else: + efermi_required = True + vasp_data = vaspio.VaspData(vasp_dir, efermi_required=efermi_required) + el_struct = ElectronicStructure(vasp_data) + el_struct.debug_density_matrix() + if 'efermi' in pars.general: + el_struct.efermi = pars.general['efermi'] + +# Generate and store PLOs + pshells, pgroups = generate_plo(pars, el_struct) + output_as_text(pars, el_struct, pshells, pgroups) + if __name__ == '__main__': narg = len(sys.argv) if narg < 2: @@ -27,15 +50,5 @@ if __name__ == '__main__': else: vasp_dir = './' -# Prepare input-file parameters - pars = ConfigParameters(filename, verbosity=0) - pars.parse_input() + generate_and_output_as_text(conf_filename, vasp_dir) -# Read VASP data - vasp_data = vaspio.VaspData(vasp_dir) - el_struct = ElectronicStructure(vasp_data) - el_struct.debug_density_matrix() - -# Generate and store PLOs - pshells, pgroups = generate_plo(pars, el_struct) - output_as_text(pars, el_struct, pshells, pgroups)