Path to gap_files is not added in new make_gap_files.py

[Rinochek]

Hi,

in the generated potential.gap file, the path to gap_files/ is not added. For example,
gap_beg distance_2b
species1 = H
species2 = H
delta = 0.5
sigma = 0.5
rcut = 4.0
desc_sparse = "CH.xml.sparseX.GAP_2022_3_16_120_6_53_52_4881"
alphas_sparse = "alphas_distance_2b_1.dat"
gap_end
@richardjana

[richardjana]

@Rinochek Try giving an output file that starts with "gap_files/", e.g. "gap_files/CH.gap". The script should make the directory and place all the files there (see lines 193-199).

[Rinochek]

@richardjana
This partially solves the problem, all sparse files remain without a path. The short example of the output:

gap_beg distance_2b
species1 = H
species2 = H
delta = 0.5
sigma = 0.5
rcut = 4.0
desc_sparse = "CH.xml.sparseX.GAP_2022_3_16_120_6_53_52_4881"
alphas_sparse = "gap_files/alphas_distance_2b_1.dat"
gap_end

[richardjana]

Well, yes. Those sparse files are your original files. The script could move/copy them into the directory ... but I am not sure if that should be the expected behavior. @mcaroba What is your opinion on where the sparseX files should be?

[mcaroba]

The canonical behavior should be that gap files are always in a gap_files directory. This is not meant to be left as a user's choice.

[mcaroba]

@richardjana I gave you write access to the repo. Don't bother making a pull request, just push the changes directly when you've fixed the script.

[richardjana]

So, CH.gap should be placed in the current directory, all alphas files in gap_files, right? Is the script supposed to copy the sparseX files into gap_files?

[mcaroba]

Everything should be in the gap_files directory, including the sparse files and the original .xml file.

[richardjana]

Except the .gap file, right?

Edit: Never mind. It should also be placed there, so that all the paths are actually working. Before, they only worked when the .gap file was in the current working directory (directly above gap_files).