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Rework DLPoly parser to support more diverse inputs

Open oerc0122 opened this issue 9 months ago • 0 comments

Description of work Rewrite DLPoly FIELD and HISTORY parser to improve maintainability in line with LAMMPS parser.

Fixes

  • Can load awkward file (Fixes #794)
  • Can parse "bonds" from DLP files (but not ANGLES+). Should probably make these RIGIDs rather than BONDS?
  • Add more powerful strip_comments function.

To test New test (dlp-awkward) containing data files from #794

oerc0122 avatar May 22 '25 15:05 oerc0122