From d0a75edec347aeef379869df5d5068232607edb8 Mon Sep 17 00:00:00 2001 From: Oleg Peil Date: Sun, 1 Mar 2015 11:30:24 +0100 Subject: [PATCH] Added a simplest workflow to 'main.py' Simplest workflow: read config-file, vasp data, generate PLOs, and output them to text files. --- python/converters/vasp/python/main.py | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/python/converters/vasp/python/main.py b/python/converters/vasp/python/main.py index dea7d833..fcd92ed1 100644 --- a/python/converters/vasp/python/main.py +++ b/python/converters/vasp/python/main.py @@ -2,6 +2,8 @@ import sys import vaspio from inpconf import ConfigParameters +from elstruct import ElectronicStructure +from plotools import generate_ortho_plos if __name__ == '__main__': narg = len(sys.argv) @@ -17,5 +19,9 @@ if __name__ == '__main__': vasp_dir = './' - pars = ConfigParameters(filename) + pars = ConfigParameters(filename, verbosity=0) + pars.parse_input() vasp_data = vaspio.VaspData(vasp_dir) + el_struct = ElectronicStructure(vasp_data) + pshells, pgroups = generate_ortho_plos(pars, el_struct) + plo_output(pars, pshells, pgroups)