87 lines
1.4 KiB
Nix
87 lines
1.4 KiB
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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buildType ? "meson",
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meson,
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ninja,
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cmake,
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pkg-config,
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python3,
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blas,
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lapack,
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mctc-lib,
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mstore,
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}:
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assert !blas.isILP64 && !lapack.isILP64;
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assert (
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builtins.elem buildType [
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"meson"
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"cmake"
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]
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);
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stdenv.mkDerivation rec {
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pname = "multicharge";
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version = "0.3.1";
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src = fetchFromGitHub {
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owner = "grimme-lab";
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repo = "multicharge";
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rev = "v${version}";
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hash = "sha256-8qwM3dpvFoL2WrMWNf14zYtRap0ijdfZ95XaTlkHhqQ=";
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};
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patches = [
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# Fix wrong generation of package config include paths
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./pkgconfig.patch
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];
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nativeBuildInputs = [
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gfortran
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pkg-config
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python3
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]
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++ lib.optionals (buildType == "meson") [
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meson
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ninja
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]
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++ lib.optional (buildType == "cmake") cmake;
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buildInputs = [
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blas
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lapack
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];
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propagatedBuildInputs = [
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mctc-lib
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mstore
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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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doCheck = true;
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postPatch = ''
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patchShebangs --build config/install-mod.py
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'';
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preCheck = ''
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export OMP_NUM_THREADS=2
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'';
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meta = with lib; {
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description = "Electronegativity equilibration model for atomic partial charges";
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mainProgram = "multicharge";
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license = licenses.asl20;
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homepage = "https://github.com/grimme-lab/multicharge";
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platforms = platforms.linux;
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maintainers = [ maintainers.sheepforce ];
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};
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}
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