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multicharge: init at 0.2.0
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@ -0,0 +1,46 @@
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{ stdenv
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, lib
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, fetchFromGitHub
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, cmake
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, gfortran
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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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nativeBuildInputs = [ cmake gfortran ];
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buildInputs = [ blas lapack mctc-lib mstore ];
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postInstall = ''
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substituteInPlace $out/lib/pkgconfig/${pname}.pc \
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--replace "''${prefix}" ""
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'';
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doCheck = true;
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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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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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@ -22423,6 +22423,8 @@ with pkgs;
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mstore = callPackage ../development/libraries/science/chemistry/mstore { };
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multicharge = callPackage ../development/libraries/science/chemistry/multicharge { };
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## libGL/libGLU/Mesa stuff
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# Default libGL implementation, should provide headers and
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