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Merge pull request #129663 from sheepforce/dkh

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dkh: init at 1.2
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markuskowa 2021-07-09 11:09:17 +02:00 committed by GitHub
commit 3f92843767
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2 changed files with 34 additions and 0 deletions
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32
pkgs/applications/science/chemistry/dkh/default.nix Normal file
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@ -0,0 +1,32 @@
{ lib, stdenv, gfortran, fetchFromGitHub, cmake } :
stdenv.mkDerivation rec {
pname = "dkh";
version = "1.2";
src = fetchFromGitHub {
owner = "psi4";
repo = pname;
rev = "v${version}";
sha256= "1wb4qmb9f8rnrwnnw1gdhzx1fmhy628bxfrg56khxy3j5ljxkhck";
};
nativeBuildInputs = [
gfortran
cmake
];
cmakeFlags = [ "-DBUILD_SHARED_LIBS=ON" ];
hardeningDisable = [
"format"
];
meta = with lib; {
description = "Arbitrary-order scalar-relativistic Douglas-Kroll-Hess module";
license = licenses.lgpl3Only;
homepage = "https://github.com/psi4/dkh";
platforms = platforms.unix;
maintainers = [ maintainers.sheepforce ];
};
}

2
pkgs/top-level/all-packages.nix
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@ -29639,6 +29639,8 @@ in
gstreamerSupport = true;
});
dkh = callPackage ../applications/science/chemistry/dkh { };
openmolcas = callPackage ../applications/science/chemistry/openmolcas { };
pymol = callPackage ../applications/science/chemistry/pymol { };