64 lines
1.4 KiB
Nix
64 lines
1.4 KiB
Nix
{ stdenv
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, lib
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, fetchFromGitHub
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, fetchpatch2
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, gfortran
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, meson
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, ninja
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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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stdenv.mkDerivation rec {
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pname = "multicharge";
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version = "0.2.0";
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src = fetchFromGitHub {
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owner = "grimme-lab";
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repo = pname;
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rev = "v${version}";
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hash = "sha256-oUI5x5/Gd0EZBb1w+0jlJUF9X51FnkHFu8H7KctqXl0=";
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};
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patches = [
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# Fix finding of MKL for Intel 2021 and newer
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# Also fix finding mstore
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# https://github.com/grimme-lab/multicharge/pull/20
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(fetchpatch2 {
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url = "https://github.com/grimme-lab/multicharge/commit/98a11ac524cd2a1bd9e2aeb8f4429adb2d76ee8.patch";
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hash = "sha256-zZ2pcbyaHjN2ZxpMhlqUtIXImrVsLk/8WIcb9IYPgBw=";
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})
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];
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nativeBuildInputs = [ gfortran meson ninja pkg-config python3 ];
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buildInputs = [ blas lapack mctc-lib mstore ];
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outputs = [ "out" "dev" ];
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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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