CASMcode icon indicating copy to clipboard operation
CASMcode copied to clipboard

Properties are not always mapped with --include-equivalents

Open xivh opened this issue 1 year ago • 0 comments

After setting calculated configs on with casm select -c CALCULATED --set selected, the following commands produce different outputs:

  1. casm query -k energy --include-equivalents -o one.json does not map energy, i.e. the energy field is null for every config with equivalent_index != 0
  2. casm query -c CALCULATED -k energy --include-equivalents -o two.json maps the energy to the equivalent configs.

The same happens in csv output, except energy is 'unknown' instead of 'null'.

A similar thing happened with relaxation strain. When I queried relaxation strain, the strain did not map unless I used -c CALCULATED, and then the mapped strains were all identical for equivalent configs. However, when I initialized a new project with dof_strain and imported properties.calc.json, the strain mapped to equivalent structures as expected (not unknown/null, and equivalent structures have symmetrically equivalent strain instead of identical strain).

xivh avatar Aug 18 '23 20:08 xivh