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fixed byte vs str handling in converter

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This commit is contained in:
Kevin Gasperich 2020-06-23 13:09:26 -05:00
parent 1b298d083d
commit 008fc4be2b
1 changed files with 4 additions and 0 deletions
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4
src/utils_complex/create_ezfio_complex_3idx.py
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@ -72,6 +72,8 @@ def convert_kpts(filename,qph5path):
ezfio.set_nuclei_nucl_charge(nucl_charge) ezfio.set_nuclei_nucl_charge(nucl_charge)
ezfio.set_nuclei_nucl_coord(nucl_coord) ezfio.set_nuclei_nucl_coord(nucl_coord)
if isinstance(nucl_label[0],bytes):
nucl_label = list(map(lambda x:x.decode(),nucl_label))
ezfio.set_nuclei_nucl_label(nucl_label) ezfio.set_nuclei_nucl_label(nucl_label)
ezfio.set_nuclei_io_nuclear_repulsion('Read') ezfio.set_nuclei_io_nuclear_repulsion('Read')
@ -260,6 +262,8 @@ def convert_cplx(filename,qph5path):
ezfio.set_nuclei_nucl_charge(nucl_charge) ezfio.set_nuclei_nucl_charge(nucl_charge)
ezfio.set_nuclei_nucl_coord(nucl_coord) ezfio.set_nuclei_nucl_coord(nucl_coord)
if isinstance(nucl_label[0],bytes):
nucl_label = list(map(lambda x:x.decode(),nucl_label))
ezfio.set_nuclei_nucl_label(nucl_label) ezfio.set_nuclei_nucl_label(nucl_label)
ezfio.set_nuclei_io_nuclear_repulsion('Read') ezfio.set_nuclei_io_nuclear_repulsion('Read')