mirror of
https://github.com/triqs/dft_tools
synced 2024-12-22 12:23:41 +01:00
47 lines
1.4 KiB
Python
47 lines
1.4 KiB
Python
import h5py
|
|
import sys
|
|
import numpy
|
|
import subprocess
|
|
|
|
if len(sys.argv) < 2:
|
|
print "Usage: python update_archive.py old_archive"
|
|
sys.exit()
|
|
|
|
print """
|
|
This script is an attempt to update your archive to TRIQS 1.2.
|
|
Please keep a copy of your old archive as this script is
|
|
** not guaranteed ** to work for your archive.
|
|
If you encounter any problem please report it on github!
|
|
"""
|
|
|
|
filename = sys.argv[1]
|
|
A = h5py.File(filename)
|
|
|
|
old_to_new = {'SumK_LDA':'lda_input', 'SumK_LDA_ParProj':'lda_parproj_input',
|
|
'SymmCorr':'lda_symmcorr_input', 'SymmPar':'lda_symmpar_input', 'SumK_LDA_Bands':'lda_bands_input'}
|
|
|
|
for old, new in old_to_new.iteritems():
|
|
if old not in A.keys(): continue
|
|
print "Changing %s to %s ..."%(old, new)
|
|
A.copy(old,new)
|
|
del(A[old])
|
|
|
|
move_to_output = ['gf_struct_solver','map_inv','map',
|
|
'chemical_potential','dc_imp','dc_energ','deg_shells',
|
|
'h_field']
|
|
for obj in move_to_output:
|
|
if obj in A['lda_input'].keys():
|
|
if not 'lda_output' in A: A.create_group('lda_output')
|
|
print "Moving %s to lda_output ..."%obj
|
|
A.copy('lda_input/'+obj,'lda_output/'+obj)
|
|
del(A['lda_input'][obj])
|
|
|
|
A.close()
|
|
|
|
# Repack to reclaim disk space
|
|
retcode = subprocess.call(["h5repack","-i%s"%filename, "-otemphgfrt.h5"])
|
|
if retcode != 0:
|
|
print "h5repack failed!"
|
|
else:
|
|
subprocess.call(["mv","-f","temphgfrt.h5","%s"%filename])
|