tjh.dev
1{
2 buildPythonPackage,
3 lib,
4 fetchFromGitHub,
5 numpy,
6 scipy,
7 ase,
8 joblib,
9 sparse,
10 pybind11,
11 scikit-learn,
12}:
13
14buildPythonPackage rec {
15 pname = "dscribe";
16 version = "2.1.1";
17
18 src = fetchFromGitHub {
19 owner = "singroup";
20 repo = "dscribe";
21 rev = "v${version}";
22 fetchSubmodules = true; # Bundles a specific version of Eigen
23 hash = "sha256-2JY24cR2ie4+4svVWC4rm3Iy6Wfg0n2vkINz032kPWc=";
24 };
25
26 pyproject = true;
27
28 build-system = [
29 pybind11
30 ];
31
32 dependencies = [
33 numpy
34 scipy
35 ase
36 joblib
37 sparse
38 scikit-learn
39 ];
40
41 meta = with lib; {
42 description = "Machine learning descriptors for atomistic systems";
43 homepage = "https://github.com/SINGROUP/dscribe";
44 license = licenses.asl20;
45 maintainers = [ maintainers.sheepforce ];
46 };
47}