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Merge pull request #206 from Lidra1/unstable

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BUGFIX: negative k vectors in QE nscf.out
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Alexander Hampel 2022-03-01 12:51:39 -05:00 committed by GitHub
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python/triqs_dft_tools/converters/wannier90.py
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@ -1006,7 +1006,7 @@ class Wannier90Converter(ConverterTools):
if line.strip() == 'End of band structure calculation':
break
assert 'k = ' in out_data[ct + 2], 'Cannot read occupations. Set verbosity = "high" in {}'.format(out_filename)
assert 'k =' in out_data[ct + 2], 'Cannot read occupations. Set verbosity = "high" in {}'.format(out_filename)
out_data = out_data[ct+2:]
# block size of eigenvalues + occupations per k-point