2020-04-24 23:36:52 +00:00
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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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, python2
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}:
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stdenv.mkDerivation rec {
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pname = "libcint";
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2020-05-29 06:06:01 +00:00
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version = "3.0.20";
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2020-04-24 23:36:52 +00:00
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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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2020-05-29 06:06:01 +00:00
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sha256 = "0iqqq568q9sxppr08rvmpyjq0n82pm04x9rxhh3mf20x1ds7ngj5";
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2020-04-24 23:36:52 +00:00
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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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];
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doCheck = true;
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# Test syntax (like print statements) is written in python2. Fixed when #33 merged: https://github.com/sunqm/libcint/pull/33
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checkInputs = [ python2.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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license = licenses.bsd2;
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maintainers = with maintainers; [ drewrisinger ];
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};
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}
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