diff --git a/normalizer/normalizer-prototypes/classify4me_prototypes.py b/normalizer/normalizer-prototypes/classify4me_prototypes.py index 5605f33c4a93197741460635e7aba4ae1e53d734..cacb6ca8013bc49e2d3e068ad0ba8fae100247d4 100644 --- a/normalizer/normalizer-prototypes/classify4me_prototypes.py +++ b/normalizer/normalizer-prototypes/classify4me_prototypes.py @@ -40,7 +40,7 @@ from nomadcore.parser_backend import JsonParseEventsWriterBackend import sys #print(sys.path) -sys.path.append('/home/beaker/py3k/lib/python3.5/') +#sys.path.append('/home/beaker/py3k/lib/python3.5/') import spglib import logging @@ -190,7 +190,7 @@ def updatePrototypesWyckoff(protos): wy = protoNormalizeWycoff(protoDict) protoDict['normalized_wyckoff_spg'] = wy except: - logging.exception("Failed to compute normalized wyckoffs for %s", protoDict) + logging.exception("Failed to compute normalized wyckoffs for %s", json.dumps(protoDict)) def systemToSpg(cell, atomSpecies, atomPos): """uses spg to calculate the symmetry of the given system""" @@ -279,15 +279,15 @@ def main(): dictReader = ParseStreamedDicts(sys.stdin) while True: sectSys = dictReader.readNextDict() + if sectSys is None: + break try: - if sectSys is None: - break - label = classify_by_norm_wyckoff(sectSys) - if label: - backend.openContext(sectSys['uri']) - backend.addValue("prototype_label", label) - backend.closeContext(sectSys['uri']) - sys.stdout.flush() + label = classify_by_norm_wyckoff(sectSys) + if label: + backend.openContext(sectSys['uri']) + backend.addValue("prototype_label", label) + backend.closeContext(sectSys['uri']) + sys.stdout.flush() except: logging.exception("exception trying to calculate prototype for %s",sectSys)