Issues

• Remove/repurpose obsolete modules

  molmod/psiflow#107 · Filter by author pdobbelaere opened on Nov 12, 2026

• Better explain container usage

  molmod/psiflow#106 · Filter by author pdobbelaere opened on Nov 12, 2026

• Update repo examples

  molmod/psiflow#105 · Filter by author pdobbelaere opened on Nov 12, 2026

• Update horribly outdated docs

  molmod/psiflow#104 · Filter by author pdobbelaere opened on Nov 12, 2026

• 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

• 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

• 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
  1