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No forces are read, but training is running

Status: Open.

#93 In molmod/psiflow;

· wilkek opened on Sep 30, 2025

Psiflow occupies the /tmp folder and does not properly clean it

Status: Open.

#92 In molmod/psiflow;

· wilkek opened on Sep 30, 2025

dataset.save does not return a datafuture

Status: Open.

#86 In molmod/psiflow;

· tbraeckevelt opened on May 24, 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

Serialization disagrees with typing for recent Python versions

Status: Open.

#78 In molmod/psiflow;

· pdobbelaere opened on Apr 1, 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 <code>Learning</code>

Status: Open.

#58 In molmod/psiflow;

· svandenhaute opened on Dec 4, 2024

streamline geometry missing values (energy has <code>None</code> whereas forces as <code>np.nan</code>)

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