python3.pkgs.dscribe: init at 2.1.1

pkgs/development/python-modules/dscribe/default.nix

@@ -0,0 +1,47 @@
+{ buildPythonPackage
+, lib
+, fetchFromGitHub
+, numpy
+, scipy
+, ase
+, joblib
+, sparse
+, pybind11
+, scikit-learn
+, pytestCheckHook
+}:
+
+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 ];
+  };
+}

pkgs/top-level/python-packages.nix

@@ -3592,6 +3592,8 @@ self: super: with self; {
 
   dropmqttapi = callPackage ../development/python-modules/dropmqttapi { };
 
+  dscribe  = callPackage ../development/python-modules/dscribe { };
+
   ds-store = callPackage ../development/python-modules/ds-store { };
 
   ds4drv = callPackage ../development/python-modules/ds4drv { };