1 files changed, 46 insertions, 0 deletions
diff --git a/pkgs/development/python-modules/dscribe/default.nix b/pkgs/development/python-modules/dscribe/default.nix
new file mode 100644
index 000000000000..59ff3cdd88d3
--- /dev/null
+++ b/pkgs/development/python-modules/dscribe/default.nix
@@ -0,0 +1,46 @@
+{ buildPythonPackage
+, lib
+, fetchFromGitHub
+, numpy
+, scipy
+, ase
+, joblib
+, sparse
+, pybind11
+, scikit-learn
+}:
+
+buildPythonPackage rec {
+  name = "dscribe";
+  version = "2.1.1";
+
+  src = fetchFromGitHub {
+    owner = "singroup";
+    repo = "dscribe";
+    rev = "v${version}";
+    fetchSubmodules = true; # Bundles a specific version of Eigen
+    hash = "sha256-2JY24cR2ie4+4svVWC4rm3Iy6Wfg0n2vkINz032kPWc=";
+  };
+
+  pyproject = true;
+
+  build-system = [
+    pybind11
+  ];
+
+  dependencies = [
+    numpy
+    scipy
+    ase
+    joblib
+    sparse
+    scikit-learn
+  ];
+
+  meta = with lib; {
+    description = "Machine learning descriptors for atomistic systems";
+    homepage = "https://github.com/SINGROUP/dscribe";
+    license = licenses.asl20;
+    maintainers = [ maintainers.sheepforce ];
+  };
+}