diff --git a/dlpolyparser/dlPolyParser.py b/dlpolyparser/dlPolyParser.py index 4b8fa3af6adec601c5a83eeefe20864a6f40bf8c..ba06166174ee67733bac1ae831096b65fe2d56db 100644 --- a/dlpolyparser/dlPolyParser.py +++ b/dlpolyparser/dlPolyParser.py @@ -169,16 +169,16 @@ def parse_without_class(output_file_name, backend, parser_info): unit_energy = top['energy_units'].As(str).lower().replace(' ','').replace('/','_').replace('(','_').replace(')','') UNITCONV_DLPOLY_TO_SI['energy'] = UNITCONV_DLPOLY_CUSTOM_TO_SI['energy_%s' % unit_energy] - ofs = open('parser.keys.log', 'w') - for quantity, conv in UNITCONV_DLPOLY_TO_SI.items(): - ofs.write('Unit [%s] = %e SI\n' % (quantity, conv)) - ofs.write('\n') - for t in terminals: - keys = sorted(t.data.keys()) - for key in keys: - ofs.write('[%s] %s = %s\n' % (t.logtag, key, t[key].As(str))) - ofs.write('\n') - ofs.close() + # ofs = open('parser.keys.log', 'w') + # for quantity, conv in UNITCONV_DLPOLY_TO_SI.items(): + # ofs.write('Unit [%s] = %e SI\n' % (quantity, conv)) + # ofs.write('\n') + # for t in terminals: + # keys = sorted(t.data.keys()) + # for key in keys: + # ofs.write('[%s] %s = %s\n' % (t.logtag, key, t[key].As(str))) + # ofs.write('\n') + # ofs.close() # PUSH TO BACKEND with open_section(jbe, 'section_run') as gid_run: