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.

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Full Diff: 0.0.13...0.0.14