Skip to content

ENH: custom atoms-arrays in database

Many calculators and parsers introduce custom arrays in ase.Atoms. These are not yet supported in ase.db.

This merge request introduces a small way of achieving the same.

Changes:

  • The row object writes the custom arrays into its _data
  • When row.toatoms method is called, it checks its _data for custom arrays and adds them to atoms object
  • When writing new db entries, the data is updated with row._data, to ensure custom arrays are passed
  • When updating db with an atoms object the custom arrays in oldrow are popped.

This merge request also adds unit test for the same.

Edited by Yashasvi S. Ranawat

Merge request reports