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SkalaUKS does not converge to spin-symmetry-broken solutions; PBE-UKS converges from the same initial guess

Status: Open.

#113 In microsoft/skala;

· Ezra (xieziren) opened on Aug 14, 2026

Unconstrained e3nn dependency allows a broken install (import fails under e3nn 0.4.4 + torch >= 2.6)

Status: Open.

#109 In microsoft/skala;

· Ezra (xieziren) opened on Aug 14, 2026

Document usage of Skala in C++

documentationImprovements or additions to documentationImprovements or additions to documentation

Status: Open.

#91 In microsoft/skala;

· Sebastian Ehlert (awvwgk) opened on Jul 15, 2026

Type checking fails due to new version of numpy

bugSomething isn't workingSomething isn't working

Status: Open.

#83 In microsoft/skala;

· Sebastian Ehlert (awvwgk) opened on Jun 23, 2026

Newer versions of GPU4PySCF break the nuclear gradient implementation

Status: Open.

#80 In microsoft/skala;

· kjh-giesbertz opened on Jun 17, 2026

Document usage in CP2K

documentationImprovements or additions to documentationImprovements or additions to documentation

Status: Open.

#74 In microsoft/skala;

· Sebastian Ehlert (awvwgk) opened on May 19, 2026