1 files changed, 50 insertions, 0 deletions
diff --git a/nixpkgs/pkgs/by-name/tr/trexio/package.nix b/nixpkgs/pkgs/by-name/tr/trexio/package.nix
new file mode 100644
index 000000000000..2e61c9f41ea5
--- /dev/null
+++ b/nixpkgs/pkgs/by-name/tr/trexio/package.nix
@@ -0,0 +1,50 @@
+{ stdenv
+, lib
+, fetchFromGitHub
+, cmake
+, gfortran
+, hdf5
+, python3
+, emacs
+, swig
+}:
+
+stdenv.mkDerivation rec {
+  pname = "trexio";
+  version = "2.4.2";
+
+  src = fetchFromGitHub {
+    owner = "TREX-CoE";
+    repo = pname;
+    rev = "v${version}";
+    hash = "sha256-SE5cylLThpwDWyAcQZgawcdYGc/8iiIwL6EyQ+hOIYY=";
+  };
+
+  postPatch = ''
+    patchShebangs tools/*
+  '';
+
+  nativeBuildInputs = [
+    cmake
+    gfortran
+    emacs
+    swig
+    python3
+  ];
+
+  buildInputs = [
+    hdf5
+  ];
+
+  outputs = [ "out" "dev" ];
+
+  doCheck = true;
+
+  meta = with lib; {
+    description = "File format and library for the storage of quantum chemical wave functions";
+    homepage = "https://trex-coe.github.io/trexio/";
+    downloadPage = "https://github.com/TREX-CoE/trexio";
+    license = licenses.bsd3;
+    maintainers = [ maintainers.sheepforce ];
+  };
+}