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parser-charmm
Commit e15abb8b authored by Mohamed, Fawzi Roberto (fawzi)'s avatar Mohamed, Fawzi Roberto (fawzi)
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Make at least the enertest pass

parent e1a54afa
Pipeline #29333 passed with stage
    in 10 minutes and 15 seconds
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    parser/parser-charmm/CHARMMParser.py
    View file @ e15abb8b
    ......@@ -250,7 +250,8 @@ class CHARMMParser(SmartParser.ParserBase):
    self.metaStorage.updateBackend(backend.superBackend,
    startsection=['section_frame_sequence'],
    autoopenclose=False)
    backend.addValue("frame_sequence_to_sampling_ref", self.secSamplingGIndex)
    if self.secSamplingGIndex is not None:
    backend.addValue("frame_sequence_to_sampling_ref", self.secSamplingGIndex)
    backend.addArrayValues("frame_sequence_local_frames_ref", np.asarray(self.singleConfCalcs))
    backend.closeSection("section_frame_sequence", frameSequenceGIndex)
    ......
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