search

mcaroba / turbogap

The TurboGAP code
Other
16 stars 9 forks source link

Path to gap_files is not added in new make_gap_files.py #4

Open Rinochek opened 2 years ago

Rinochek commented 2 years ago

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" gapend @richardjana

richardjana commented 2 years ago

@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 commented 2 years ago

@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" gapend

richardjana commented 2 years ago

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 commented 2 years ago

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 commented 2 years ago

@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 commented 2 years ago

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 commented 2 years ago

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

richardjana commented 2 years ago

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).