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@awvwgk awvwgk commented Jan 7, 2026

Before PySCF 2.10

  • density fitting would always use jkfit auxbasis independent of whether xc functional is hybrid or not

PySCF 2.10 or later

  • auxbasis now detected based on whether xc functional is hybrid or not, jfit used for non-hybrids and jkfit used for hybrids

Updates:

  • specify auxbasis explicitly in tests where the auxbasis change will give a significant change in result
  • remove constraint on PySCF version (maybe add PySCF<2.12 just to be safe?)
  • test PySCF<2.10 and PySCF>=2.10 in CI
  • add a warning if skala is used with auxbasis=None?

Closes #16

@awvwgk awvwgk requested a review from DerkKooi January 7, 2026 08:22
@awvwgk awvwgk self-assigned this Jan 7, 2026
@awvwgk awvwgk force-pushed the pyscf2.10 branch 3 times, most recently from ec3b1b9 to c5b79af Compare January 7, 2026 08:40
@awvwgk awvwgk closed this Jan 7, 2026
@awvwgk awvwgk deleted the pyscf2.10 branch January 7, 2026 09:12
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Allow newer version of PySCF

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