mirror of
https://github.com/triqs/dft_tools
synced 2024-06-26 15:12:18 +02:00
3478db8a90
It is now possible to import a function 'generate_and_output_as_text()' from another Python script to process VASP data.
55 lines
1.5 KiB
Python
55 lines
1.5 KiB
Python
r"""
|
|
vasp.main
|
|
=========
|
|
|
|
Main script of PLOVasp.
|
|
|
|
Runs routines in proper order to generate and store PLOs.
|
|
|
|
Usage: python main.py <conf-file> [<path-to-vasp-calcultaion>]
|
|
"""
|
|
import sys
|
|
import vaspio
|
|
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:
|
|
raise SystemExit(" Usage: python main.py <conf-file> [<path-to-vasp-calcultaion>]")
|
|
else:
|
|
filename = sys.argv[1]
|
|
if narg > 2:
|
|
vasp_dir = sys.argv[2]
|
|
if vasp_dir[-1] != '/':
|
|
vasp_dir += '/'
|
|
else:
|
|
vasp_dir = './'
|
|
|
|
generate_and_output_as_text(conf_filename, vasp_dir)
|
|
|