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Code Issues Releases Wiki Activity

Corrects a bug in convert_misc_input

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This commit is contained in:
Manuel Zingl 2015-02-24 18:14:05 +01:00
parent 8db46b16b5
commit a24c7869b1
1 changed files with 5 additions and 2 deletions
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7
python/converters/wien2k_converter.py
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@ -380,6 +380,7 @@ class Wien2kConverter(ConverterTools):
"""
if not (mpi.is_master_node()): return
things_to_save = []
# Read relevant data from .oubwin/up/dn files
#############################################
@ -397,7 +398,6 @@ class Wien2kConverter(ConverterTools):
for isp, f in enumerate(files):
if os.path.exists(f):
mpi.report("Reading input from %s..."%f)
R = ConverterTools.read_fortran_file(self, f, self.fortran_to_replace)
assert int(R.next()) == n_k, "convert_misc_input: Number of k-points is inconsistent in oubwin file!"
assert int(R.next()) == SO, "convert_misc_input: SO is inconsistent in oubwin file!"
@ -406,6 +406,7 @@ class Wien2kConverter(ConverterTools):
band_window[isp][ik,0] = R.next() # lowest band
band_window[isp][ik,1] = R.next() # highest band
R.next()
things_to_save.append('band_window')
R.close() # Reading done!
@ -426,6 +427,7 @@ class Wien2kConverter(ConverterTools):
temp = R.readline().strip().split()
lattice_constants = numpy.array([float(t) for t in temp[0:3]])
lattice_angles = numpy.array([float(t) for t in temp[3:6]]) * numpy.pi / 180.0
things_to_save.extend(['lattice_type', 'lattice_constants', 'lattice_angles'])
except IOError:
raise "convert_misc_input: reading file %s failed" %self.struct_file
@ -454,13 +456,14 @@ class Wien2kConverter(ConverterTools):
sym_i[ir, ic] = float(temp[ic])
R.readline()
rot_symmetries.append(sym_i)
things_to_save.extend(['n_symmetries', 'rot_symmetries'])
things_to_save.append('rot_symmetries')
except IOError:
raise "convert_misc_input: reading file %s failed" %self.outputs_file
# Save it to the HDF:
ar=HDFArchive(self.hdf_file,'a')
if not (misc_subgrp in ar): ar.create_group(misc_subgrp)
things_to_save = ['band_window', 'lattice_type', 'lattice_constants', 'lattice_angles', 'n_symmetries', 'rot_symmetries']
for it in things_to_save: ar[misc_subgrp][it] = locals()[it]
del ar