Skip to content

GitLab

P
parser-charmm
Commit e15abb8b authored by Mohamed, Fawzi Roberto (fawzi)'s avatar Mohamed, Fawzi Roberto (fawzi)
Browse files
Options

Make at least the enertest pass

parent e1a54afa
Pipeline #29333 passed with stage
    in 10 minutes and 15 seconds
    Hide whitespace changes
    Inline Side-by-side
    Showing with 2 additions and 1 deletion
    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)
    ......
    Markdown is supported
    0% or .
    You are about to add 0 people to the discussion. Proceed with caution.
    Finish editing this message first!
    Please register or to comment