python3Packages.pyscf: 2.9.0 -> 2.10.0 (#428564)

commit 6df405512d33d432bb45553ddcffbc70edec51f6

Author: Lein Matsumaru <applePrincess@applePrincess.io>

Date:   Sun Jun 29 12:59:57 2025 +0000

    Coerce int

diff --git a/pyscf/ci/gcisd.py b/pyscf/ci/gcisd.py

index d58e0364c..050f83962 100644

--- a/pyscf/ci/gcisd.py

+++ b/pyscf/ci/gcisd.py

@@ -197,7 +197,7 @@ def from_fcivec(ci0, nelec, orbspin, frozen=None):

              numpy.count_nonzero(orbspin[:nelec] == 1))

     ucisdvec = ucisd.from_fcivec(ci0, norb//2, nelec, frozen)

     nocc = numpy.count_nonzero(~frozen_mask[:sum(nelec)])

-    return from_ucisdvec(ucisdvec, nocc, orbspin[~frozen_mask])

+    return from_ucisdvec(ucisdvec, int(nocc), orbspin[~frozen_mask])

 def make_rdm1(myci, civec=None, nmo=None, nocc=None, ao_repr=False):

buildPythonPackage rec {

  pname = "pyscf";

  version = "2.9.0";

  version = "2.10.0";

  format = "setuptools";

  src = fetchFromGitHub {

    owner = "pyscf";

    repo = "pyscf";

    tag = "v${version}";

    hash = "sha256-UTeZXlNuSWDOcBRVbUUWJ3mQnZZQr17aTw6rRA5DRNI=";

    hash = "sha256-lFYSWCe5THlivpBB6nFBR2zfCIKJ0YJeuY2rCKoXUq8=";

  };

  patches = [

    # Converts numpy.int64 to int where necessary.

    # Upstream issue: https://github.com/pyscf/pyscf/issues/2878

    ./coerce-numpy-to-int.patch

  ];

  # setup.py calls Cmake and passes the arguments in CMAKE_CONFIGURE_ARGS to cmake.

  build-system = [ cmake ];

  dontUseCmakeConfigure = true;