1 files changed, 47 insertions, 0 deletions
diff --git a/nixpkgs/pkgs/development/python-modules/dftfit/default.nix b/nixpkgs/pkgs/development/python-modules/dftfit/default.nix
new file mode 100644
index 000000000000..9095eb962fec
--- /dev/null
+++ b/nixpkgs/pkgs/development/python-modules/dftfit/default.nix
@@ -0,0 +1,47 @@
+{ lib
+, fetchPypi
+, buildPythonPackage
+, pymatgen
+, marshmallow
+, pyyaml
+, pygmo
+, pandas
+, scipy
+, numpy
+, scikitlearn
+, lammps-cython
+, pymatgen-lammps
+, pytestrunner
+, pytest
+, pytestcov
+, pytest-benchmark
+, isPy3k
+, openssh
+}:
+
+buildPythonPackage rec {
+  pname = "dftfit";
+  version = "0.5.1";
+  disabled = (!isPy3k);
+
+  src = fetchPypi {
+     inherit pname version;
+     sha256 = "4dcbde48948835dcf2d49d6628c9df5747a8ec505d517e374b8d6c7fe95892df";
+  };
+
+  buildInputs = [ pytestrunner ];
+  checkInputs = [ pytest pytestcov pytest-benchmark openssh ];
+  propagatedBuildInputs = [ pymatgen marshmallow pyyaml pygmo
+                            pandas scipy numpy scikitlearn
+                            lammps-cython pymatgen-lammps ];
+
+  # tests require git lfs download. and is quite large so skip tests
+  doCheck = false;
+
+  meta = {
+    description = "Ab-Initio Molecular Dynamics Potential Development";
+    homepage = https://gitlab.com/costrouc/dftfit;
+    license = lib.licenses.mit;
+    maintainers = with lib.maintainers; [ costrouc ];
+  };
+}