Fixes for subset issues and removing torch-scatter.

What's Changed

• Fix checkpoint_model by @janosh in #85
• Checkpoint every 10 by @CompRhys in #86
• Allow checkpoint name to be set explicitly. by @CompRhys in #87
• Add due.dcite to address #67 by @CompRhys in #89
• Remove torch scatter dep by @CompRhys in #88
• Added normalization for predictions. by @karannb in #91
• Added predictions for classification task. Fixed the check for normalizer presence. by @karannb in #93
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #94
• Address subset issue highlighted in #95 by @CompRhys in #97

New Contributors

• @karannb made their first contribution in #91

Full Changelog: v1.0.0...v1.1.1

v1.0.0

What's Changed

• Breaking: rename robust loss functions by @janosh in #77
• Follow get_crystal_sys->crystal_sys_from_spg_num rename in pymatviz by @janosh in #78
• Allow InMemoryDataLoader to store tensors in RAM by @CompRhys in #81
• Improvements to the Wyckoff manipulation functions by @CompRhys in #83
• Adopt protostructure naming by @CompRhys in #84

Full Changelog: v0.1.1...v1.0.0

v0.1.1

What's Changed

• Pyproject by @janosh in #68
• Fix setuptools.packages.find by @janosh in #70
• Fix get_aflow_label_from_spglib by @janosh in #75

Full Changelog: v0.1.0...v0.1.1

v0.1.0

Release of code as used for matbench-discovery.

v0.0.4

Release tagged version due to git surgery.

Science Advances Code Release

This is a tag of the code used to generate results shown in science advances.

After this tag in order to make the LOC more realistic git surgery was performed. This release is therefore also serves as a backup of the code before the clean-up commands were carried out.