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This commit is contained in:
Kevin Gasperich 2020-09-11 14:38:01 -05:00
parent 56a41e6eef
commit 8d2782903b
1 changed files with 0 additions and 1 deletions
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bin/qp_convert_h5_to_ezfio
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@ -277,7 +277,6 @@ def convert_kpts(filename,qph5path,qmcpack=True):
if qmcpack: if qmcpack:
try: try:
with h5py.File(qph5path,'r') as qph5: with h5py.File(qph5path,'r') as qph5:
ezfio.set_qmcpack_qmc_nshell(qph5['qmcpack'].attrs['qmc_nshell'])
ezfio.set_qmcpack_qmc_nshell(qph5['qmcpack'].attrs['qmc_nshell']) ezfio.set_qmcpack_qmc_nshell(qph5['qmcpack'].attrs['qmc_nshell'])
ezfio.set_qmcpack_qmc_prim_num_max(qph5['qmcpack'].attrs['qmc_prim_num_max']) ezfio.set_qmcpack_qmc_prim_num_max(qph5['qmcpack'].attrs['qmc_prim_num_max'])
ezfio.set_qmcpack_qmc_nucl(qph5['qmcpack/qmc_nucl'][()].tolist()) ezfio.set_qmcpack_qmc_nucl(qph5['qmcpack/qmc_nucl'][()].tolist())