Synchronise with devel#77

Merged

lohedges merged 66 commits into

mainfrom

May 5, 2026

Commits on Sep 13, 2025

Commits on Sep 26, 2025

Commits on Oct 9, 2025

Fix total charge not passes to MACEEMLEJoint
kzinovjev
committed

Commits on Oct 12, 2025

Added methods to parse energy and forces from ORCA output
Laetitia Kantin
committed
Added Eh/a0 to eV/A conversion factor and import units in parser
Laetitia Kantin
committed
Added tarball-to-extxyz conversion tool
Laetitia Kantin
committed

Commits on Dec 19, 2025

Commits on Feb 18, 2026

Merge pull request #2 from lkantin/emle-mace
kzinovjev
authored

Commits on Feb 19, 2026

Commits on Feb 20, 2026

Commits on Feb 26, 2026

Add missing cell argument to MACEEMLEJoint.forward
kzinovjev
committed

Commits on Feb 28, 2026

Fix plot_data in EMLETrainer broken due to Thole loss returning tuples
kzinovjev
committed

Commits on Mar 2, 2026

Commits on Mar 3, 2026

Commits on Mar 11, 2026

Commits on Mar 24, 2026

Merge pull request #74 from kzinovjev/devel
lohedges
authored

Commits on Apr 11, 2026

Merge branch 'devel' into emle-mace
kzinovjev
committed

Commits on Apr 13, 2026

Commits on Apr 18, 2026

Commits on Apr 24, 2026

Commits on Apr 27, 2026

Cleanup
kzinovjev
committed

Commits on Apr 28, 2026

Merge pull request #75 from kzinovjev/mace-emle-joint
lohedges
authored

Commits on May 5, 2026

Merge branch 'main' into sync_devel
lohedges
committed