Unverified Commit 3a758144 authored by markuskowa's avatar markuskowa Committed by GitHub
Browse files

Merge pull request #221292 from sheepforce/pyscf 

pyscf: 2.1.1 -> 2.2.0
parents a12204ed ac7245fe

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 = "5.1.6";

  version = "5.2.1";



  src = fetchFromGitHub {

    owner = "sunqm";

    repo = "libcint";

    rev = "v${version}";

    hash = "sha256-vhi/VzT/WmkfWi+hliN60o7eT+XgDr7T/k8DG3N1moc=";

    hash = "sha256-sFdigOlS5fAi2dV4dhcPg3roqFdvpnh580WDqTA6DGg=";

  };



  nativeBuildInputs = [ cmake ];

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

+2 −9
Original line number Diff line number Diff line 
{ buildPythonPackage

, lib

, fetchFromGitHub

, fetchpatch

, cmake

, blas

, libcint
@@ -17,21 +16,15 @@ 


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;