0.0.17

What's Changed

• support ASE .db files by @jla-gardner in #99
• Add information on conda-forge availability by @awvwgk in #98
• graph-pes-test by @jla-gardner in #100
• add others_to_include by @jla-gardner in #101

New Contributors

• @awvwgk made their first contribution in #98

Full Changelog: 0.0.16...0.0.17

Add support for ASE .db files for backing datasets.

Simplified the logic for distributed training set ups.

Added the graph-pes-test command.

0.0.14

What's Changed

• explicit .cutoff, .batch and .ptr by @jla-gardner in #90
• graph-pes-resume CLI tool by @jla-gardner in #92
• update MACE by @jla-gardner in #93
• misc. bug fixes by @jla-gardner in #94

Changelog

Added

Added the graph-pes-resume script.

Flushed logging for the LoggedProgressBar callback.

Changed

Use explicit .cutoff, .batch and .ptr properties on AtomicGraph objects

Aligned the graph-pes implementation of MACE with that of ACEsuite/mace.

Fixed

Fixed a bug whereby some parameters were being duplicated within a single parameter group.

---

Full Diff: 0.0.13...0.0.14

0.0.13

What's Changed

• fix publish.yaml by @jla-gardner in #87
• move ruff to pre-commit by @jla-gardner in #89

Full Changelog: 0.0.12...0.0.13

v0.0.12

Changed

Updated the minimum Python version to 3.9.

Un-pinned the ase==3.22 dependency.

Migrate to using data2objects>=0.1

PRs

• update dependencies by @jla-gardner in #85
• bump data2objects by @jla-gardner in #86

Full Diff: 0.0.11...0.0.12