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add fairchem fixes #420 #421

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add fairchem fixes #420 #421

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alinelena
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@alinelena alinelena self-assigned this Feb 13, 2025
@alinelena alinelena marked this pull request as draft February 13, 2025 20:04
@ElliottKasoar
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I think this is the one that'll conflict with mace due to e3nn

@ElliottKasoar ElliottKasoar added the enhancement New/improved feature or request label Feb 13, 2025
@ElliottKasoar ElliottKasoar linked an issue Feb 14, 2025 that may be closed by this pull request
@@ -55,11 +57,19 @@ m3gnet = [
sevennet = [
"sevenn == 0.10.3",
]
fairchem = [
"fairchem-core == 1.4.0",
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@ElliottKasoar ElliottKasoar Feb 14, 2025

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If we want the version with stresses, run uv add git+https://github.com/FAIR-Chem/fairchem#subdirectory=packages/fairchem-core --rev omat24 (this will need to be resolved by uv, so we need to deal with torch/e3nn first, but I can also figure out what it would look like if it helps)

I'm also fine keeping this as is, and adding this as an instruction somewhere (including regular pip alternative)

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(Quoting #420 for visibility)

(For context, fairchem "requires" torch==2.4, which will conflict with chgnet==0.4.0 but it seems to work with 2.5.1)

Ah, we can also manually specify the metadata: https://docs.astral.sh/uv/concepts/resolution/#dependency-metadata

See also: astral-sh/uv#2686

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Also to do:

  • Update README (dependencies, features)
  • Update docs (getting_started)

@alinelena alinelena marked this pull request as ready for review February 14, 2025 18:02
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add support for fairchem
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