libcint: init at 3.0.19

C library of general GTO integrals for quantum chemistry.

Requirement for pyscf, which is a requirement for qiskit-aqua.

2 files changed, 47 insertions, 0 deletions

diff --git a/pkgs/development/libraries/libcint/default.nix b/pkgs/development/libraries/libcint/default.nix
new file mode 100644
index 000000000000..e56583e45ba9
--- /dev/null
+++ b/pkgs/development/libraries/libcint/default.nix
@@ -0,0 +1,45 @@
+{ stdenv
+, lib
+, fetchFromGitHub
+, cmake
+, openblas
+  # Check Inputs
+, python2
+}:
+
+stdenv.mkDerivation rec {
+  pname = "libcint";
+  version = "3.0.19";
+
+  src = fetchFromGitHub {
+    owner = "sunqm";
+    repo = "libcint";
+    rev = "v${version}";
+    sha256 = "0x613f2hiqi2vbhp20fcl7rhxb07f2714lplzd0vkvv07phagip9";
+  };
+
+  nativeBuildInputs = [ cmake ];
+  buildInputs = [ openblas ];
+  cmakeFlags = [
+    "-DENABLE_TEST=1"
+    "-DQUICK_TEST=1"
+    "-DCMAKE_INSTALL_PREFIX=" # ends up double-adding /nix/store/... prefix, this avoids issue
+  ];
+
+  doCheck = true;
+  # Test syntax (like print statements) is written in python2. Fixed when #33 merged: https://github.com/sunqm/libcint/pull/33
+  checkInputs = [ python2.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";
+    license = licenses.bsd2;
+    maintainers = with maintainers; [ drewrisinger ];
+  };
+}
diff --git a/pkgs/top-level/all-packages.nix b/pkgs/top-level/all-packages.nix
index c0c475483078..d93e933a8d04 100644
--- a/pkgs/top-level/all-packages.nix
+++ b/pkgs/top-level/all-packages.nix
@@ -12289,6 +12289,8 @@ in
 
   libchop = callPackage ../development/libraries/libchop { };
 
+  libcint = callPackage ../development/libraries/libcint { };
+
   libclc = callPackage ../development/libraries/libclc { };
 
   libcli = callPackage ../development/libraries/libcli { };