1 files changed, 43 insertions, 0 deletions
diff --git a/infra/libkookie/nixpkgs/pkgs/applications/science/chemistry/quantum-espresso/default.nix b/infra/libkookie/nixpkgs/pkgs/applications/science/chemistry/quantum-espresso/default.nix
new file mode 100644
index 000000000000..2443e6b23aba
--- /dev/null
+++ b/infra/libkookie/nixpkgs/pkgs/applications/science/chemistry/quantum-espresso/default.nix
@@ -0,0 +1,43 @@
+{ stdenv, fetchurl
+, gfortran, fftw, blas, lapack
+, mpi ? null
+}:
+
+stdenv.mkDerivation rec {
+  version = "6.5";
+  pname = "quantum-espresso";
+
+  src = fetchurl {
+    url = "https://gitlab.com/QEF/q-e/-/archive/qe-${version}/q-e-qe-${version}.tar.gz";
+    sha256 = "00nnsq1vq579xsmkvwrgs6bdqdcbdlsmcp4yfynnvs40ca52m2r5";
+  };
+
+  passthru = {
+    inherit mpi;
+  };
+
+  preConfigure = ''
+    patchShebangs configure
+  '';
+
+  buildInputs = [ fftw blas lapack gfortran ]
+    ++ (stdenv.lib.optionals (mpi != null) [ mpi ]);
+
+configureFlags = if (mpi != null) then [ "LD=${mpi}/bin/mpif90" ] else [ "LD=${gfortran}/bin/gfortran" ];
+
+  makeFlags = [ "all" ];
+
+  meta = with stdenv.lib; {
+    description = "Electronic-structure calculations and materials modeling at the nanoscale";
+    longDescription = ''
+        Quantum ESPRESSO is an integrated suite of Open-Source computer codes for
+        electronic-structure calculations and materials modeling at the
+        nanoscale. It is based on density-functional theory, plane waves, and
+        pseudopotentials.
+      '';
+    homepage = "https://www.quantum-espresso.org/";
+    license = licenses.gpl2;
+    platforms = [ "x86_64-linux" ];
+    maintainers = [ maintainers.costrouc ];
+  };
+}