d-seams: init at 1.0.1

pkgs/applications/science/chemistry/d-seams/default.nix

@@ -0,0 +1,34 @@
+{ clangStdenv, stdenv, fetchFromGitHub, catch2, rang, fmt, libyamlcpp, cmake
+, eigen, lua, luaPackages, liblapack, blas, lib, boost, gsl }:
+
+clangStdenv.mkDerivation rec {
+  version = "v1.0.1";
+  pname = "d-SEAMS";
+
+  src = fetchFromGitHub {
+    owner = "d-SEAMS";
+    repo = "seams-core";
+    rev = "v1.0.1";
+    sha256 = "03zhhl9vhi3rhc3qz1g3zb89jksgpdlrk15fcr8xcz8pkj6r5b1i";
+  };
+
+  enableParallelBuilding = true;
+  nativeBuildInputs = [ cmake lua luaPackages.luafilesystem ];
+  buildInputs = [ fmt rang libyamlcpp eigen catch2 boost gsl liblapack blas ];
+
+  meta = with stdenv.lib; {
+    description =
+      "d-SEAMS: Deferred Structural Elucidation Analysis for Molecular Simulations";
+    longDescription = ''
+      d-SEAMS, is a free and open-source postprocessing engine for the analysis
+      of molecular dynamics trajectories, which is specifically able to
+      qualitatively classify ice structures in both strong-confinement and bulk
+      systems. The engine is in C++, with extensions via the Lua scripting
+      interface.
+    '';
+    homepage = "https://dseams.info";
+    license = licenses.gpl3Plus;
+    platforms = [ "x86_64-linux" ];
+    maintainers = [ maintainers.HaoZeke ];
+  };
+}

pkgs/top-level/all-packages.nix

@@ -25131,6 +25131,8 @@ in
     eigen = eigen2;
   };
 
+  d-seams = callPackage ../applications/science/chemistry/d-seams {};
+
   gwyddion = callPackage ../applications/science/chemistry/gwyddion {};
 
   jmol = callPackage ../applications/science/chemistry/jmol { };