57 lines
889 B
Nix
57 lines
889 B
Nix
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{
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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 = "23.2";
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src = fetchFromGitHub {
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owner = "openmopac";
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repo = "mopac";
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rev = "v${version}";
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hash = "sha256-P2BEXzclHJHSoaIIgCKVC3j63Af+J6rO0acwjv9ybbA=";
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};
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nativeBuildInputs = [
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gfortran
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cmake
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];
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buildInputs = [
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blas
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lapack
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];
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checkInputs = with python3Packages; [
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python
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numpy
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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 = "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; [
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sheepforce
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markuskowa
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];
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};
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}
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