Skip parser matching when parser is already specified
From a discussion with @ladinesa we came with the following proposal:
atm, running nomad parse --parser <parser name> --show-archive
will still perform the parser matching.
We know this, since some auxiliary files (e.g. OUTCAR
) are not being picked up on in the presence of the main file (e.g. vasprun.xml
).
nomad
then just returns assert parser is not None, 'there is no parser matching %s' % mainfile
.
I'd argue that this behavior is counterintuitive in light of the --parser <parser name>
option.
If we change this, I'd also request to add further specification in nomad parse --help
on how to formulate <parser name>
.
Trial-and-error doesn't work in guessing the naming format, and I eventually only figured it out thx to @ladinesa .
If the naming can be customized via a settings file, just pointing to its location is also fine.
@mscheidg I'd really like your feedback, given that this touches on the command line behavior.