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ONETEP interface: performance and various bug fixes

TomD requested to merge tomdemeyere/ase:onetep into master

Checklist

An updated version of the ONETEP interface

  • Regex is used to make the search more robust (thanks to errors pointed by @ndmhine)
  • There is a presearch using regex "|" that speed up file search by ~ 20
  • 'Onetep species' are retrieved only when necessary and if integers are used, tags are used instead.
  • Various bug fixes when reading geometry optimisation (some geometries were missing)
  • Fixed a bug when the reader would fail if used on a unique atom calculation.
  • Cell is correctly retrieved.
  • Stress case removed for now.
  • Full Backward compatibility with the old 'ASE_ONETEP_COMMAND' for now.

Tests are passing

Edited by TomD

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