search

libAtoms / workflow

python workflow toolkit
GNU General Public License v2.0
32 stars 18 forks source link

MACE calculator remote #273

Closed Felixrccs closed 9 months ago

Felixrccs commented 10 months ago

So I tried to the ASE-MACE calculator (v. 0.2.0 dev-branch) remote [GPU], while my local system has only [CPUs]. The problem is when it constructs the pickle save calculator locally, it fails to construct it because I have no GPU locally.

Any idea how to solve this issue? Further is this a US/WFL problem or is this a MACE-guys problem?

I currently circumvent this problem by using expyre to sync my mace_model to my remote and then calling the wfl function there via expyre as well.

bernstei commented 10 months ago

Are you passing a calculator, or the 3-tuple (constructor, args, kwargs)? The latter should work, because it doesn't actually run the constructor until it's inside the autoparallelized job

Felixrccs commented 9 months ago

Ok I managed to get it to work, I had an error in my script.