Pontential bug in FHI AIMS parser
The folling fhi aims calculation
/nomad/repository/data/extracted/04730676f23cce2a5d875d9eb8c41d4a/mnt/lxfs2/scratch/xunhuazhao/CHx_Ru_0001/for-upload/CHx_Ru/step_Ru/CH2_step/firstly/aims.out
fails with
Traceback (most recent call last):
File "/usr/local/lib/python3.6/site-packages/nomadcore/parser_backend.py", line 36, in valueForStrValue
return float(strValue.replace("d","e").replace("D", "e"))
ValueError: could not convert string to float: 'e'
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "/app/nomad/processing/data.py", line 162, in parsing
self.upload_files.raw_file_object(self.mainfile).os_path, logger=logger)
File "/app/nomad/parsing/parser.py", line 122, in run
backend = self.parser.parse(mainfile)
File "/usr/local/lib/python3.6/site-packages/nomadcore/baseclasses.py", line 198, in parse
self.main_parser.parse(main_file)
File "/usr/local/lib/python3.6/site-packages/nomadcore/baseclasses.py", line 444, in parse
mainFile=filepath)
File "/usr/local/lib/python3.6/site-packages/nomadcore/simple_parser.py", line 1516, in mainFunction
parseFile(parserBuilder, uri, fileToParse, backend, superContext)
File "/usr/local/lib/python3.6/site-packages/nomadcore/simple_parser.py", line 1335, in parseF
parsingStats = runParser(parserBuilder, backend, superContext, fIn, uri, path)
File "/usr/local/lib/python3.6/site-packages/nomadcore/simple_parser.py", line 1327, in runParser
parser.parse()
File "/usr/local/lib/python3.6/site-packages/nomadcore/simple_parser.py", line 1285, in parse
while self.parseStep():
File "/usr/local/lib/python3.6/site-packages/nomadcore/simple_parser.py", line 1281, in parseStep
self.lastMatch = currentCtx.compiledMatcher.handleStartMatch(self)
File "/usr/local/lib/python3.6/site-packages/nomadcore/simple_parser.py", line 667, in handleStartMatch
k_converted, v_converted = self.addStrValue(parser.backend, k, v)
File "/usr/local/lib/python3.6/site-packages/nomadcore/simple_parser.py", line 626, in addStrValue
value = backend.convertScalarStringValue(metaName, strValue)
File "/usr/local/lib/python3.6/site-packages/nomadcore/caching_backend.py", line 511, in convertScalarStringValue
return parser_backend.valueForStrValue(strValue, dtypeStr)
File "/usr/local/lib/python3.6/site-packages/nomadcore/parser_backend.py", line 50, in valueForStrValue
raise Exception("Error when converting %r to dtypeStr %r" % (strValue, dtypeStr), e)
Exception: ("Error when converting 'd' to dtypeStr 'f'", ValueError("could not convert string to float: 'e'",))