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Restructured text-output routines

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'main()' now calls a function 'output_as_text()' responsible for storing
both a ctrl- and plo-files ('ctrl_output()' and 'plo_output()', respectively).
This commit is contained in:
Oleg E. Peil 2015-08-13 11:50:49 +02:00 committed by Michel Ferrero
parent 99f87cc70f
commit 207c637be2
2 changed files with 15 additions and 3 deletions
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2
python/converters/vasp/python/main.py
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@ -24,4 +24,4 @@ if __name__ == '__main__':
vasp_data = vaspio.VaspData(vasp_dir) vasp_data = vaspio.VaspData(vasp_dir)
el_struct = ElectronicStructure(vasp_data) el_struct = ElectronicStructure(vasp_data)
pshells, pgroups = generate_ortho_plos(pars, el_struct) pshells, pgroups = generate_ortho_plos(pars, el_struct)
plo_output(pars, el_struct, pshells, pgroups) output_to_ascii(pars, el_struct, pshells, pgroups)

16
python/converters/vasp/python/plotools.py
View File

@ -378,6 +378,7 @@ def ctrl_output(conf_pars, el_struct, ng):
ctrl_fname = conf_pars.general['basename'] + '.ctrl' ctrl_fname = conf_pars.general['basename'] + '.ctrl'
head_dict = {} head_dict = {}
# TODO: Add output of tetrahedra
# Construct the header dictionary # Construct the header dictionary
head_dict['ngroups'] = ng head_dict['ngroups'] = ng
head_dict['nk'] = el_struct.kmesh['nktot'] head_dict['nk'] = el_struct.kmesh['nktot']
@ -407,7 +408,6 @@ def ctrl_output(conf_pars, el_struct, ng):
# plo_output # plo_output
# #
################################################################################ ################################################################################
# TODO: k-points with weights should be stored once and for all
def plo_output(conf_pars, el_struct, pshells, pgroups): def plo_output(conf_pars, el_struct, pshells, pgroups):
""" """
Outputs PLO groups into text files. Outputs PLO groups into text files.
@ -444,5 +444,17 @@ def plo_output(conf_pars, el_struct, pshells, pgroups):
... ...
""" """
ctrl_output(conf_pars, el_struct, len(pgroups)) pass
################################################################################
#
# output_as_text
#
################################################################################
def output_as_text(pars, el_struct, pshells, pgroups):
"""
Output all information necessary for the converter as text files.
"""
ctrl_output(conf_pars, el_struct, len(pgroups))
plo_output(conf_pars, el_struct, pshells, pgroups):