add config for options fine tuning selections

[alinelena]

this just adds --config to mace_finetunning (which selects samples despite the name).

add --atomic_numbers option

rename it to something more sensible?

[bernstei]

rename it to something more sensible?

absolutely - what about just prepending mace_ to the name of the function, which is fine_tuning_select? Also, we should make sure that anyplace else in the code we are consistent with finetuning vs. fine_tuning.

[bernstei]

Do you want to merge this with #965 ?

[alinelena]

Do you want to merge this with #965 ?

yes do you want to merge it in? I suspect you can PR it to my fork/branch

[alinelena]

Do you want to merge this with #965 ?

@ilyes319 shall we merge that one before?

[ilyes319]

@alinelena @bernstei Can you both remind me what's the target of that PR, and how that fits in the latest Noam's PRs pipeline?

[bernstei]

I'm not planning to use this (just filter from inside mace_run_train), although I think it wouldn't be a bad idea for this to exist as a standalone command line interface that does the same data filtering and processing as mace_run_train.

But I think that if there are both, it'd be good to make those command line arguments as consistent as possible.

[alinelena]

@bernstei when you filter from mace_run_train, can be quite expensive, especially if you want or have to do the descriptors too. I will rebase and try to get it done

[bernstei]

Other than the few comments I put in, it looks fine, except there are random spacing changes that lead to more diffs than are actually relevant.

[bernstei]

Looks mostly good now, except some random spacing changes in tests/test_run_train_dipole_polar.py and tests/test_run_train.py that aren't meaningful.

Also, is there a test for this CLI script?