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dataset.save does not return a datafuture

#86

· tbraeckevelt opened

on May 24, 2025

Default dtype MACEHamiltonian

#83

· tbraeckevelt opened

on May 9, 2025

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

#82

· pdobbelaere opened

on May 7, 2025

Serialization disagrees with typing for recent Python versions

#78

· pdobbelaere opened

on Apr 1, 2025

NaN energy written to xyz after failed CP2K evaluation

#77

· armaet opened

on Mar 28, 2025

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

#76

· pdobbelaere opened

on Mar 14, 2025

Adding initial data to <code>Learning</code>

#58

· svandenhaute opened

on Dec 4, 2024

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

#55

· svandenhaute opened

on Nov 28, 2024

local (especially Jupyter Notebook) dev / debug?

#45

· m-k-S opened

on Oct 19, 2024

Upload package on PyPI

#39

· svandenhaute opened

on Aug 8, 2024

Scale masses for PIMD

#36

· tbraeckevelt opened

on Aug 7, 2024

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

#33

· svandenhaute opened

on Jul 30, 2024

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