Filippo Bigi
Filippo Bigi
Indeed, that was the issue! Thanks a lot for the reply and for the library!
Example: ``` import rascaline import ase import numpy as np from sphericart import SphericalHarmonics from rascaline.utils import GtoBasis import matplotlib.pyplot as plt atoms = ase.Atoms("OH2", positions=[(0, 0, 0), (0, 0,...
I could be wrong, but I believe the solution is to provide labels here: ``` descriptor_moved = descriptor_ps.keys_to_properties( ["species_neighbor_1", "species_neighbor_2"] ) ``` instead of a list of strings. If you...
I'm looking into the bug
@nickjbrowning @Luthaf what's the status of this?
I checked and I managed to reproduce the bug
@Luthaf what do you think about this PR? Part of me feels that Marcel should have just requested more memory on his HPC node
Are we sure it's a good idea to have an undocumented environment variable? I think `min(cpu_count, 8)` is sufficient and simple enough
Querying the RAM is probably the proper fix for the original issue, so I will try to implement it
EDIT: it seems that there isn't a reliable way to get the RAM from the Python standard library, we're now doing two jobs