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API change

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edoapra 2024-11-21 17:02:37 -08:00
parent 6c25532789
commit 1a2ea34ff2
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1 changed files with 2 additions and 2 deletions
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4
src/basis/getlibr.py
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@ -1,4 +1,4 @@
#!/usr/bin/python3
#!/usr/bin/env python
# This script downloads the basis set library data from www.basissetexchange.org
# into the directory $NWCHEM_TOP/src/basis/libraries.bse
# To run, cd $NWCHEM_TOP/src/basis/libraries.bse/ && ../getlibr.py
@ -48,7 +48,7 @@ def writebs(md, bas_name, summary_file, get_aux=0):
file_name = file_name + "-autoaux"
print(' file name is '+file_name+"\n")
output_file = open(file_name,'w')
output_file.write('# BSE Version '+bse.version()+'\n')
output_file.write('# BSE Version '+bse.get_version()+'\n')
output_file.write('# Data downloaded on '+today+'\n')
if get_aux==0: