Commit 8eea4f80 authored by Daria M. Tomecka's avatar Daria M. Tomecka

update normalizer

parent bd6e8e14
......@@ -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"""
......@@ -279,9 +279,9 @@ def main():
dictReader = ParseStreamedDicts(sys.stdin)
while True:
sectSys = dictReader.readNextDict()
try:
if sectSys is None:
break
try:
label = classify_by_norm_wyckoff(sectSys)
if label:
backend.openContext(sectSys['uri'])
......
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