mirror of
https://github.com/triqs/dft_tools
synced 2024-08-28 23:12:02 +02:00
Modified main routine to make it importable
It is now possible to import a function 'generate_and_output_as_text()' from another Python script to process VASP data.
This commit is contained in:
parent
fe88b37515
commit
3478db8a90
0
python/converters/plovasp/__init__.py
Normal file
0
python/converters/plovasp/__init__.py
Normal file
@ -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)
|
||||
|
Loading…
Reference in New Issue
Block a user