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Super fix
This pull request fixes the following bugs in casm super
(#289):
-
casm super --scelnames scel1 --get-transf-mat
crashes -
casm super --scelnames scel1 --get-transf-mat --unitcell SCEL1_1_1_1_0_0_0
always returns the identity matrix - 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:
- By default,
casm super --scelnames scel --transf-mat T
orcasm 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. - The error handling is not consistent, e.g empty
casm super --duper
,casm super --get-transf-mat
, andcasm super --transf-mat
all have different behavior. But, I think fixing this should be part of standardizing the app interfaces in general.