diff options
Diffstat (limited to 'nixpkgs/pkgs/development/libraries/libcint')
-rw-r--r-- | nixpkgs/pkgs/development/libraries/libcint/default.nix | 45 |
1 files changed, 45 insertions, 0 deletions
diff --git a/nixpkgs/pkgs/development/libraries/libcint/default.nix b/nixpkgs/pkgs/development/libraries/libcint/default.nix new file mode 100644 index 000000000000..8415b964bb99 --- /dev/null +++ b/nixpkgs/pkgs/development/libraries/libcint/default.nix @@ -0,0 +1,45 @@ +{ stdenv +, lib +, fetchFromGitHub +, cmake +, blas + # Check Inputs +, python +}: + +stdenv.mkDerivation rec { + pname = "libcint"; + version = "4.0.6"; + + src = fetchFromGitHub { + owner = "sunqm"; + repo = "libcint"; + rev = "v${version}"; + sha256 = "1bgzsyz1i0hvla5ax0lawp1kw25fkhzh9ddhq92mplizrj9y05c1"; + }; + + nativeBuildInputs = [ cmake ]; + buildInputs = [ blas ]; + cmakeFlags = [ + "-DENABLE_TEST=1" + "-DQUICK_TEST=1" + "-DCMAKE_INSTALL_PREFIX=" # ends up double-adding /nix/store/... prefix, this avoids issue + ]; + + doCheck = true; + checkInputs = [ python.pkgs.numpy ]; + + meta = with lib; { + description = "General GTO integrals for quantum chemistry"; + longDescription = '' + libcint is an open source library for analytical Gaussian integrals. + It provides C/Fortran API to evaluate one-electron / two-electron + integrals for Cartesian / real-spheric / spinor Gaussian type functions. + ''; + homepage = "http://wiki.sunqm.net/libcint"; + downloadPage = "https://github.com/sunqm/libcint"; + changelog = "https://github.com/sunqm/libcint/blob/master/ChangeLog"; + license = licenses.bsd2; + maintainers = with maintainers; [ drewrisinger ]; + }; +} |