Issues

• systemd-run not available on LUMI compute nodes

  molmod/psiflow#101 · Filter by author pdobbelaere opened on May 5, 2026

• Default error_thresholds_for_discard is too tight

  molmod/psiflow#98 · Filter by author mbocus opened on Mar 23, 2026

• No forces are read, but training is running

  molmod/psiflow#93 · Filter by author wilkek opened on Sep 30, 2025
  1

• Default dtype MACEHamiltonian

  molmod/psiflow#83 · Filter by author tbraeckevelt opened on May 9, 2025
  3

• Mirror mirror on the wall, who is the fairest optimisation module of them all?

  molmod/psiflow#82 · Filter by author pdobbelaere opened on May 7, 2025
  1

• Reference (GPAW) apps fighting for cores on node (SLURM)

  molmod/psiflow#76 · Filter by author pdobbelaere opened on Mar 14, 2025

• Adding initial data to Learning

  molmod/psiflow#58 · Filter by author svandenhaute opened on Dec 4, 2024

• streamline geometry missing values (energy has None whereas forces as np.nan)

  molmod/psiflow#55 · Filter by author svandenhaute opened on Nov 28, 2024

• local (especially Jupyter Notebook) dev / debug?

  molmod/psiflow#45 · Filter by author m-k-S opened on Oct 19, 2024
  3

• Upload package on PyPI

  molmod/psiflow#39 · Filter by author svandenhaute opened on Aug 8, 2024

• More verbose SLURM config generator + emphasize need for either container or worker_init

  molmod/psiflow#33 · Filter by author svandenhaute opened on Jul 30, 2024