pyscf: 2.1.1 -> 2.2.0

{ buildPythonPackage

, lib

, fetchFromGitHub

, fetchpatch

, cmake

, blas

, libcint

buildPythonPackage rec {

  pname = "pyscf";

  version = "2.1.1";

  version = "2.2.0";

  src = fetchFromGitHub {

    owner = "pyscf";

    repo = pname;

    rev = "v${version}";

    hash = "sha256-KMxwyAK00Zc0i76zWTMznfXQCVCt+4HOH8SlwuOCORk=";

    hash = "sha256-3ylFz5j176hBQLklLmVKltE8whynzojsoBEWjEL2M14=";

  };

  patches = [ (fetchpatch {

    name = "libxc-6";  # https://github.com/pyscf/pyscf/pull/1467

    url = "https://github.com/pyscf/pyscf/commit/ebcfacc90e119cd7f9dcdbf0076a84660349fc79.patch";

    hash = "sha256-O+eDlUKJeThxQcHrMGqxjDfRCmCNP+OCgv/L72jAF/o=";

  })];

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

  nativeBuildInputs = [ cmake ];

  dontUseCmakeConfigure = true;