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set default nuclei/is_complex in converter

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This commit is contained in:
Kevin Gasperich 2020-06-24 16:00:37 -05:00
parent 9242555008
commit cffb5cd7f6
1 changed files with 1 additions and 0 deletions
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1
bin/qp_convert_output_to_ezfio
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@ -89,6 +89,7 @@ def write_ezfio(res, filename):
# W r i t e # # W r i t e #
# ~#~#~#~#~ # # ~#~#~#~#~ #
ezfio.set_nuclei_is_complex(False)
ezfio.set_nuclei_nucl_num(len(res.geometry)) ezfio.set_nuclei_nucl_num(len(res.geometry))
ezfio.set_nuclei_nucl_charge(charge) ezfio.set_nuclei_nucl_charge(charge)