filter_outlier_* does not work for the test data (phonon workflow)

[JaGeo]

filter_outlier_* does not work correctly on test data. I am wondering if we need this at all.

It actually writes data into the test.extxyz here as it only has a replace function for "train":

autoplex/src/autoplex/data/common/utils.py

Line 480 in 3e0b5c5

path = Path(in_file).with_name(Path(in_file).name.replace("train", suffix))

If we use this, a different output name for the test data would need to be introduced.

Related to errors in #306 .

Overall, better tests need to be added to this part of the code.

[QuantumChemist]

Are you sure it really writes data into the test.extxyz file? It is only supposed to write the files "filtered_in_energy.extxyz", "filtered_out_energy.extxyz" and "outliers_energy.extxyz". The line of code you mention is just for the file name (which assumes train.extxyz and test.extxyz are always together in the same folder).

[JaGeo]

I am sure and I fixed it in #314 and #306 . It did not change anything on the fitting procedure as it takes the files from a step before.

[QuantumChemist]

ah ok, thank you for fixing it!