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systemd-run not available on LUMI compute nodes

Status: Open.

#101 In molmod/psiflow;

· pdobbelaere opened on May 5, 2026

Default error_thresholds_for_discard is too tight

Status: Open.

#98 In molmod/psiflow;

· mbocus opened on Mar 23, 2026

No forces are read, but training is running

Status: Open.

#93 In molmod/psiflow;

· wilkek opened on Sep 30, 2025

Default dtype MACEHamiltonian

Status: Open.

#83 In molmod/psiflow;

· tbraeckevelt opened on May 9, 2025

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

Status: Open.

#82 In molmod/psiflow;

· pdobbelaere opened on May 7, 2025

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

Status: Open.

#76 In molmod/psiflow;

· pdobbelaere opened on Mar 14, 2025

Adding initial data to Learning

Status: Open.

#58 In molmod/psiflow;

· svandenhaute opened on Dec 4, 2024

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

Status: Open.

#55 In molmod/psiflow;

· svandenhaute opened on Nov 28, 2024

local (especially Jupyter Notebook) dev / debug?

Status: Open.

#45 In molmod/psiflow;

· m-k-S opened on Oct 19, 2024

Upload package on PyPI

Status: Open.

#39 In molmod/psiflow;

· svandenhaute opened on Aug 8, 2024

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

Status: Open.

#33 In molmod/psiflow;

· svandenhaute opened on Jul 30, 2024