1 files changed, 50 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..e90078b0c840
--- /dev/null
+++ b/nixpkgs/pkgs/development/libraries/libcint/default.nix
@@ -0,0 +1,50 @@
+{ stdenv
+, lib
+, fetchFromGitHub
+, cmake
+, blas
+  # Check Inputs
+, python3
+}:
+
+stdenv.mkDerivation rec {
+  pname = "libcint";
+  version = "5.4.0";
+
+  src = fetchFromGitHub {
+    owner = "sunqm";
+    repo = "libcint";
+    rev = "v${version}";
+    hash = "sha256-U+ZlD/I7RHtdYNbFhAmeU4qREe45dYJDIAC3Bup2tr0=";
+  };
+
+  nativeBuildInputs = [ cmake ];
+  buildInputs = [ blas ];
+  cmakeFlags = [
+    "-DENABLE_TEST=1"
+    "-DQUICK_TEST=1"
+    "-DCMAKE_INSTALL_PREFIX=" # ends up double-adding /nix/store/... prefix, this avoids issue
+    "-DWITH_RANGE_COULOMB:STRING=1"
+    "-DWITH_FORTRAN:STRING=1"
+    "-DMIN_EXPCUTOFF:STRING=20"
+  ];
+
+  strictDeps = true;
+
+  doCheck = true;
+  nativeCheckInputs = [ python3.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 ];
+  };
+}