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

pkgs/development/libraries/libcint/default.nix

+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 ];

pkgs/development/libraries/libxc/default.nix

+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 ];

pkgs/development/python-modules/pyscf/default.nix

+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 \