pyrox.dev
openorbitaloptimizer: init at 0.1.0
+51
pkgs/by-name/op/openorbitaloptimizer/package.nix
+51
pkgs/by-name/op/openorbitaloptimizer/package.nix
···
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{
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stdenv,
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lib,
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fetchFromGitHub,
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gfortran,
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cmake,
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pkg-config,
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armadillo,
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blas,
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lapack,
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}:
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stdenv.mkDerivation rec {
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pname = "OpenOrbitalOptimizer";
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version = "0.1.0";
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src = fetchFromGitHub {
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owner = "susilethola";
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repo = "openorbitaloptimizer";
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rev = "v${version}";
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hash = "sha256-otIs2Y79KoEL4ut8YQe7Y27LpmpId8h/X8B6GIg8l+E=";
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};
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nativeBuildInputs = [
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pkg-config
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cmake
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gfortran
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];
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buildInputs = [
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armadillo
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blas
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lapack
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];
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outputs = [
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"out"
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"dev"
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];
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# Uses a hacky python setup run by cmake, which is hard to get running
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doCheck = false;
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meta = with lib; {
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description = "Common orbital optimisation algorithms for quantum chemistry";
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license = [ licenses.mpl20 ];
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homepage = "https://github.com/susilehtola/OpenOrbitalOptimizer";
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platforms = platforms.linux;
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maintainers = [ maintainers.sheepforce ];
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};
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}