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add symm kpath to test
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@the-hampel
the-hampel committed Jun 3, 2024
1 parent b523e32 commit 7b9dd66
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6 changes: 4 additions & 2 deletions python/triqs_dft_tools/converters/wannier90.py
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Expand Up @@ -683,9 +683,11 @@ def read_wannier90_blochbasis_data(wannier_seed, n_wannier_spin):
def read_wannier90_centres(wannier_seed):
centres_filename = wannier_seed + '_centres.xyz'
if not os.path.isfile(centres_filename):
mpi.report('Wannier centres file, {}, does not exist. Please set: '
'write_xyz = true, translate_home_cell = false'.format(centres_filename))
mpi.report(f'Wannier centres file, {centres_filename}, does not exist. Please set: '
'write_xyz = true, translate_home_cell = false if you want to use the centres.')
return None
else:
mpi.report(f'Wannier centres read from file: {centres_filename}')

centres = []
with open(centres_filename, 'r') as c_file:
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343 changes: 343 additions & 0 deletions test/python/w90_convert/SrVO3_col_band.kpt
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4 changes: 4 additions & 0 deletions test/python/w90_convert/SrVO3_col_band.labelinfo.dat
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G 1 0.0000000000 0.0000000000 0.0000000000 0.0000000000
X 101 0.8140161212 0.5000000000 0.0000000000 0.0000000000
M 201 1.6280322423 0.5000000000 0.5000000000 0.0000000000
G 342 2.7792248809 0.0000000000 0.0000000000 0.0000000000
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Binary file modified test/python/w90_convert/SrVO3_col_wannierbasis.ref.h5
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