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57 lines
1.4 KiB
Nix
57 lines
1.4 KiB
Nix
{
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stdenv,
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lib,
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fetchFromGitHub,
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cmake,
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blas,
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# Check Inputs
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python3,
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}:
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stdenv.mkDerivation rec {
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pname = "libcint";
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version = "6.1.3";
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src = fetchFromGitHub {
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owner = "sunqm";
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repo = "libcint";
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rev = "v${version}";
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hash = "sha256-k9luTarszZAqh33SzPMM3BYj01HT7cfTipt44nSC+2A=";
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};
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postPatch = ''
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sed -i 's/libcint.so/libcint${stdenv.hostPlatform.extensions.sharedLibrary}/g' testsuite/*.py
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'';
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nativeBuildInputs = [ cmake ];
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buildInputs = [ blas ];
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cmakeFlags = [
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"-DENABLE_TEST=1"
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"-DQUICK_TEST=1"
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"-DCMAKE_INSTALL_PREFIX=" # ends up double-adding /nix/store/... prefix, this avoids issue
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"-DWITH_RANGE_COULOMB:STRING=1"
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"-DWITH_FORTRAN:STRING=1"
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"-DMIN_EXPCUTOFF:STRING=20"
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];
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strictDeps = true;
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doCheck = true;
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nativeCheckInputs = [ python3.pkgs.numpy ];
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meta = with lib; {
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description = "General GTO integrals for quantum chemistry";
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longDescription = ''
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libcint is an open source library for analytical Gaussian integrals.
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It provides C/Fortran API to evaluate one-electron / two-electron
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integrals for Cartesian / real-spheric / spinor Gaussian type functions.
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'';
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homepage = "http://wiki.sunqm.net/libcint";
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downloadPage = "https://github.com/sunqm/libcint";
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changelog = "https://github.com/sunqm/libcint/blob/master/ChangeLog";
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license = licenses.bsd2;
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maintainers = [ ];
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platforms = platforms.unix;
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};
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}
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