Skip to content

GitLab

Closed
Created by Markus Scheidgen@mscheidgOwner

Exception in Quantum Espresse parser

Look at the logs here: https://labdev-nomad.esc.rzg.mpg.de/fairdi/nomad/reprocess/gui/entry/id/HsID1v_GQsWFHvg0h-YHUA/fAtUoYvyQzDUacwcXV1kb--0KkZJ

Traceback (most recent call last):
  File "/app/nomad/processing/data.py", line 309, in parsing
    self.upload_files.raw_file_object(self.mainfile).os_path, logger=logger)
  File "/app/nomad/parsing/parser.py", line 205, in run
    backend = self.parser.parse(mainfile)
  File "/usr/local/lib/python3.6/site-packages/quantumespressoparser/QuantumEspressoCommon.py", line 128, in parse
    mainFile=mainfile)
  File "/usr/local/lib/python3.6/site-packages/nomadcore/simple_parser.py", line 1598, in mainFunction
    parseFile(parserBuilder, uri, fileToParse, backend, superContext)
  File "/usr/local/lib/python3.6/site-packages/nomadcore/simple_parser.py", line 1415, in parseF
    parserBuilder, backend, superContext, fIn, uri, path)
  File "/usr/local/lib/python3.6/site-packages/nomadcore/simple_parser.py", line 1405, in runParser
    parser.parse()
  File "/usr/local/lib/python3.6/site-packages/nomadcore/simple_parser.py", line 1360, in parse
    while self.parseStep():
  File "/usr/local/lib/python3.6/site-packages/nomadcore/simple_parser.py", line 1347, in parseStep
    self.goToMatcher(matcherNew, startEnd)
  File "/usr/local/lib/python3.6/site-packages/nomadcore/simple_parser.py", line 1321, in goToMatcher
    self.enterInState(tMatcher.index)
  File "/usr/local/lib/python3.6/site-packages/nomadcore/simple_parser.py", line 1236, in enterInState
    gIndex = self.backend.openSection(s)
  File "/usr/local/lib/python3.6/site-packages/nomadcore/caching_backend.py", line 388, in openSection
    manager.openSectionWithGIndex(self, newGIndex)
  File "/usr/local/lib/python3.6/site-packages/nomadcore/caching_backend.py", line 204, in openSectionWithGIndex
    onOpenF(backend, gIndex, opened)
  File "/usr/local/lib/python3.6/site-packages/quantumespressoparser/parser_quantum_espresso.py", line 261, in onOpen_section_single_configuration_calculation
    raise Exception('running MD/relax calculation, but no new cell or atom coordinates found')
Exception: running MD/relax calculation, but no new cell or atom coordinates found