2 files changed, 57 insertions, 0 deletions
diff --git a/pkgs/development/python-modules/lammps-cython/default.nix b/pkgs/development/python-modules/lammps-cython/default.nix
new file mode 100644
index 000000000000..501e4adc21d6
--- /dev/null
+++ b/pkgs/development/python-modules/lammps-cython/default.nix
@@ -0,0 +1,53 @@
+{ lib
+, fetchurl
+, buildPythonPackage
+, lammps-mpi
+, mpi
+, mpi4py
+, numpy
+, cython
+, pymatgen
+, ase
+, pytestrunner
+, pytest
+, pytestcov
+, isPy3k
+, openssh
+}:
+
+buildPythonPackage rec {
+  pname = "lammps-cython";
+  version = "0.5.7";
+  disabled = (!isPy3k);
+
+  src = fetchurl {
+     url = "https://gitlab.com/costrouc/${pname}/-/archive/v${version}/${pname}-v${version}.tar.gz";
+     sha256 = "1wj9scmjdl00af13b5ihfccrjpikrdgkzd88ialam1nkxvxi42bl";
+  };
+
+  buildInputs = [ cython pytestrunner ];
+  checkInputs = [ pytest pytestcov openssh ];
+  propagatedBuildInputs = [ mpi4py pymatgen ase numpy ];
+
+  preBuild = ''
+    echo "Creating lammps.cfg file..."
+    cat << EOF > lammps.cfg
+    [lammps]
+    lammps_include_dir = ${lammps-mpi}/include
+    lammps_library_dir = ${lammps-mpi}/lib
+    lammps_library = lammps_mpi
+
+    [mpi]
+    mpi_include_dir = ${mpi}/include
+    mpi_library_dir = ${mpi}/lib
+    mpi_library     = mpi
+    EOF
+  '';
+
+  meta = {
+    description = "Pythonic Wrapper to LAMMPS using cython";
+    homepage = https://gitlab.com/costrouc/lammps-cython;
+    license = lib.licenses.mit;
+    maintainers = with lib.maintainers; [ costrouc ];
+  };
+}
diff --git a/pkgs/top-level/python-packages.nix b/pkgs/top-level/python-packages.nix
index a74d0bc8579a..f1499b5d42a5 100644
--- a/pkgs/top-level/python-packages.nix
+++ b/pkgs/top-level/python-packages.nix
@@ -308,6 +308,10 @@ in {
 
   jira = callPackage ../development/python-modules/jira { };
 
+  lammps-cython = callPackage ../development/python-modules/lammps-cython {
+    mpi = pkgs.openmpi;
+  };
+
   lmtpd = callPackage ../development/python-modules/lmtpd { };
 
   logster = callPackage ../development/python-modules/logster { };