44 lines
833 B
Nix
44 lines
833 B
Nix
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{ stdenv
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, lib
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, gfortran
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, fetchFromGitHub
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, cmake
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, blas
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, lapack
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, python3Packages
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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 = "mopac";
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version = "22.0.6";
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src = fetchFromGitHub {
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owner = "openmopac";
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repo = pname;
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rev = "v${version}";
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hash = "sha256-j4AP3tki+Ep9Pv+pDg8TwCiJvpF2j5npW3Kpat+7gGg=";
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};
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nativeBuildInputs = [ gfortran cmake ];
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buildInputs = [ blas lapack ];
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checkInputs = with python3Packages; [ python numpy ];
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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 = "Semiempirical quantum chemistry";
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homepage = "https://github.com/openmopac/mopac";
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license = licenses.lgpl3Plus;
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platforms = platforms.linux;
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maintainers = with maintainers; [ sheepforce markuskowa ];
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};
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}
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