search

Acellera / htmd

HTMD: Programming Environment for Molecular Discovery
https://software.acellera.com/docs/latest/htmd/index.html
Other
253 stars 58 forks source link

Mps adaptive #1091

Closed AdriaPerezCulubret closed 4 weeks ago

AdriaPerezCulubret commented 4 weeks ago

Added compatibility with latest jobqueues update to use nividia_mps with Slurm in Adaptive sampling.

AdriaPerezCulubret commented 4 weeks ago

Forgot there's two submits, so now I moved the mps part into a function, it's a bit cleaner now