From 7717a2b844967ab1f53b7b89de7a35596fa9616d Mon Sep 17 00:00:00 2001
From: Chris Ostrouchov <chris.ostrouchov@gmail.com>
Date: Fri, 14 Sep 2018 02:08:48 -0400
Subject: [PATCH] dl-poly-classic: init 1.10

only mpi version provided
---
 .../dl-poly-classic/default.nix               | 37 +++++++++++++++++++
 pkgs/top-level/all-packages.nix               |  4 ++
 2 files changed, 41 insertions(+)
 create mode 100644 pkgs/applications/science/molecular-dynamics/dl-poly-classic/default.nix

diff --git a/pkgs/applications/science/molecular-dynamics/dl-poly-classic/default.nix b/pkgs/applications/science/molecular-dynamics/dl-poly-classic/default.nix
new file mode 100644
index 000000000000..1986f3b75ec1
--- /dev/null
+++ b/pkgs/applications/science/molecular-dynamics/dl-poly-classic/default.nix
@@ -0,0 +1,37 @@
+{ stdenv, fetchurl
+, gfortran, mpi
+}:
+
+stdenv.mkDerivation rec {
+  version = "1.10";
+  name = "DL_POLY_Classic-${version}";
+
+  src = fetchurl {
+    url = "https://ccpforge.cse.rl.ac.uk/gf/download/frsrelease/574/8924/dl_class_1.10.tar.gz";
+    sha256 = "1r76zvln3bwycxlmqday0sqzv5j260y7mdh66as2aqny6jzd5ld7";
+  };
+
+  buildInputs = [ mpi gfortran ];
+
+  configurePhase = ''
+    cd source
+    cp -v ../build/MakePAR Makefile
+  '';
+
+  buildPhase = ''
+    make dlpoly
+  '';
+
+  installPhase = ''
+    mkdir -p $out/bin
+    cp -v ../execute/DLPOLY.X $out/bin
+  '';
+
+  meta = with stdenv.lib; {
+    homepage = https://www.ccp5.ac.uk/DL_POLY_C;
+    description = "DL_POLY Classic is a general purpose molecular dynamics simulation package";
+    license = licenses.bsdOriginal;
+    platforms = [ "x86_64-linux" ];
+    maintainers = [ maintainers.costrouc ];
+  };
+}
diff --git a/pkgs/top-level/all-packages.nix b/pkgs/top-level/all-packages.nix
index aaa8da74333d..661bf5086c02 100644
--- a/pkgs/top-level/all-packages.nix
+++ b/pkgs/top-level/all-packages.nix
@@ -21138,6 +21138,10 @@ with pkgs;
 
   ### SCIENCE/MOLECULAR-DYNAMICS
 
+  dl-poly-classic-mpi = callPackage ../applications/science/molecular-dynamics/dl-poly-classic {
+    mpi = openmpi;
+  };
+
   lammps = callPackage ../applications/science/molecular-dynamics/lammps {
     fftw = fftw;
   };