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Atom-chunked evaluation of Skala 1.1#85

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klaas/chunked-skala
Jun 29, 2026
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Atom-chunked evaluation of Skala 1.1#85
tvogels merged 8 commits into
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klaas/chunked-skala

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@kjh-giesbertz

@kjh-giesbertz kjh-giesbertz commented Jun 29, 2026 •
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This PR does two things:

  • adds evaluation of Skala 1.1 (exc, vxc, fxc) chunked by atom-grid. AO computation, feature computation and model evaluation are now chunked together, lowering peak memory.
    • For performance: Exc and vxc the atom chunks are packed together in larger chunks while still fitting in memory, for second order it is faster to run per atom chunk.
    • When on gpu: a helper routine sets the maximum chunk size specific for skala 1.1 based on number of AOs, grid size and order of the derivative of Exc. When on cpu: the available memory needs to set wchi goes via the usual max_memory parameter in PySCF
  • Updates nuclear gradients to work with gpu4pyscf 1.6. With this update gpu4pyscf 1.5 is not supported anymore.

Atom-chunked evaluation of Skala 1.1
bc53a7b 
This does two things:
- adds evaluation of Skala 1.1 (exc, vxc, fxc) chunked by atom. Ao
  computation, feature computation and model evaluation are now chunked
together, lowering peak memory.
- updates nuclear gradients to work with gpu4pyscf 1.6.
@kjh-giesbertz kjh-giesbertz requested a review from tvogels June 29, 2026 11:32
@kjh-giesbertz kjh-giesbertz self-assigned this Jun 29, 2026
awvwgk
awvwgk reviewed Jun 29, 2026
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Comment thread environment-gpu.yml Outdated
awvwgk
awvwgk reviewed Jun 29, 2026
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Comment thread environment-cpu.yml Outdated
awvwgk
awvwgk approved these changes Jun 29, 2026
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Looks good to me now.

@awvwgk awvwgk linked an issue Jun 29, 2026 that may be closed by this pull request
Newer versions of GPU4PySCF break the nuclear gradient implementation #80
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@tvogels tvogels merged commit 029975d into main Jun 29, 2026
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@tvogels tvogels deleted the klaas/chunked-skala branch June 29, 2026 14:14
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Newer versions of GPU4PySCF break the nuclear gradient implementation

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