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Merge pull request #221292 from sheepforce/pyscf

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pyscf: 2.1.1 -> 2.2.0
This commit is contained in:
markuskowa 2023-03-17 14:56:47 +01:00 committed by GitHub
commit 3a7581444b
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2 changed files with 4 additions and 11 deletions
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4
pkgs/development/libraries/libcint/default.nix
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@ -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 ];

11
pkgs/development/python-modules/pyscf/default.nix
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@ -1,7 +1,6 @@
{ 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;