Unverified Commit b3f561a7 authored by markuskowa's avatar markuskowa Committed by GitHub
Browse files

Merge pull request #196376 from sheepforce/pyscf-update

pyscf: 2.0.1 -> 2.1.1
parents ff3ab5b3 663b4219
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+2 −2
Original line number Diff line number Diff line
@@ -9,13 +9,13 @@

stdenv.mkDerivation rec {
  pname = "libcint";
  version = "4.4.6";
  version = "5.1.6";

  src = fetchFromGitHub {
    owner = "sunqm";
    repo = "libcint";
    rev = "v${version}";
    sha256 = "sha256-eWUuORMZs6Bl/zFGYZkpgNAgJPIei+k0cQoWl+v+zxo=";
    hash = "sha256-vhi/VzT/WmkfWi+hliN60o7eT+XgDr7T/k8DG3N1moc=";
  };

  nativeBuildInputs = [ cmake ];
+1 −1
Original line number Diff line number Diff line
@@ -8,7 +8,7 @@ stdenv.mkDerivation rec {
    owner = "libxc";
    repo = "libxc";
    rev = version;
    sha256 = "sha256-PuLpwhyyht+kkPUTrJTH+VTY5WuOhi2mIUDrFqubF+w=";
    hash = "sha256-PuLpwhyyht+kkPUTrJTH+VTY5WuOhi2mIUDrFqubF+w=";
  };

  nativeBuildInputs = [ perl cmake gfortran ];
+3 −2
Original line number Diff line number Diff line
@@ -16,13 +16,13 @@

buildPythonPackage rec {
  pname = "pyscf";
  version = "2.0.1";
  version = "2.1.1";

  src = fetchFromGitHub {
    owner = "pyscf";
    repo = pname;
    rev = "v${version}";
    sha256 = "sha256-nwnhaqSn/9WHBjUPaEabK4x23fJ83WwEYvz6aCcvsDw=";
    hash = "sha256-KMxwyAK00Zc0i76zWTMznfXQCVCt+4HOH8SlwuOCORk=";
  };

  # setup.py calls Cmake and passes the arguments in CMAKE_CONFIGURE_ARGS to cmake.
@@ -74,6 +74,7 @@ buildPythonPackage rec {
      -e test_jk_hermi0 \
      -e test_j_kpts \
      -e test_k_kpts \
      -e test_lda \
      -e high_cost \
      -e skip \
      -e call_in_background \