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Merge pull request #196376 from sheepforce/pyscf-update

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pyscf: 2.0.1 -> 2.1.1
This commit is contained in:
markuskowa 2022-10-17 13:28:13 +02:00 committed by GitHub
parent ff3ab5b325 663b4219f0
commit b3f561a749
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GPG key ID: 4AEE18F83AFDEB23
3 changed files with 6 additions and 5 deletions
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4
pkgs/development/libraries/libcint/default.nix
View file

@ -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 ];

2
pkgs/development/libraries/libxc/default.nix
View file

@ -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 ];

5
pkgs/development/python-modules/pyscf/default.nix
View file

@ -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 \