From 008fc4be2b4930d9be2e2eadb87bab74d17ac50c Mon Sep 17 00:00:00 2001 From: Kevin Gasperich Date: Tue, 23 Jun 2020 13:09:26 -0500 Subject: [PATCH] fixed byte vs str handling in converter --- src/utils_complex/create_ezfio_complex_3idx.py | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/src/utils_complex/create_ezfio_complex_3idx.py b/src/utils_complex/create_ezfio_complex_3idx.py index 05399a7b..afbe33e2 100755 --- a/src/utils_complex/create_ezfio_complex_3idx.py +++ b/src/utils_complex/create_ezfio_complex_3idx.py @@ -72,6 +72,8 @@ def convert_kpts(filename,qph5path): ezfio.set_nuclei_nucl_charge(nucl_charge) 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_io_nuclear_repulsion('Read') @@ -260,6 +262,8 @@ def convert_cplx(filename,qph5path): ezfio.set_nuclei_nucl_charge(nucl_charge) 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_io_nuclear_repulsion('Read')