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stfc / janus-core

Tools for machine learnt interatomic potentials
https://stfc.github.io/janus-core/
BSD 3-Clause "New" or "Revised" License
17 stars 8 forks source link

Update chgnet to 0.4.0 #312

Open ElliottKasoar opened 1 month ago

ElliottKasoar commented 1 month ago

See changelog, but nothing obvious should break.

ElliottKasoar commented 1 month ago

Actually it 3.10+, which means we'd need split versions

chgnet = [
    {version = "0.4.0", python = ">=3.10", optional = true},
    {version = "0.3.8", python = ">=3.9,<3.10", optional = true}
]

but is probably fine.

It also now requires torch 2.4.1, which is more problematic, as we've pinned torch due to dgl issues (for matgl).