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Super fix

Open xivh opened this issue 1 year ago • 0 comments

This pull request fixes the following bugs in casm super (#289):

  1. casm super --scelnames scel1 --get-transf-mat crashes
  2. casm super --scelnames scel1 --get-transf-mat --unitcell SCEL1_1_1_1_0_0_0 always returns the identity matrix
  3. The --confignames and --scelnames options were only supposed to take one argument if --duper was not passed. This check was failing, so I fixed it, which also fixed some other --duper checks.

I also reformatted the --help output to match query.cc.

Two more comments:

  1. By default, casm super --scelnames scel --transf-mat T or casm super --duper write to the supercell database, which I think should be optional. I can try to implement this if it sounds like a good idea.
  2. The error handling is not consistent, e.g empty casm super --duper, casm super --get-transf-mat, and casm super --transf-mat all have different behavior. But, I think fixing this should be part of standardizing the app interfaces in general.

xivh avatar Jul 25 '23 02:07 xivh