pyrox.dev
1{
2 buildPythonPackage,
3 lib,
4 gfortran,
5 fetchgit,
6 cmake,
7 ninja,
8 networkx,
9 numpy,
10 pandas,
11 scipy,
12 tqdm,
13 joblib,
14 numba,
15 ase,
16 scikit-build,
17 dscribe,
18 pyyaml,
19 pytestCheckHook,
20}:
21
22buildPythonPackage rec {
23 pname = "MolBar";
24 version = "1.1.3";
25
26 src = fetchgit {
27 url = "https://git.rwth-aachen.de/bannwarthlab/molbar";
28 rev = "release_v${version}";
29 hash = "sha256-wHvsj1/BJpfbSKEB7Fk8PkH6laN/VMKoluZo+4bprlo=";
30 };
31
32 pyproject = true;
33
34 nativeBuildInputs = [
35 gfortran
36 ];
37
38 pythonRelaxDeps = [ "networkx" ];
39
40 build-system = [
41 cmake
42 scikit-build
43 ninja
44 ];
45
46 dependencies = [
47 networkx
48 numpy
49 pandas
50 scipy
51 tqdm
52 joblib
53 numba
54 ase
55 dscribe
56 pyyaml
57 ];
58
59 nativeCheckInputs = [ pytestCheckHook ];
60
61 dontUseCmakeConfigure = true;
62
63 doCheck = false; # Doesn't find the fortran libs before installation
64
65 meta = with lib; {
66 description = "Unique molecular identifiers for molecular barcoding";
67 homepage = "https://git.rwth-aachen.de/bannwarthlab/molbar";
68 license = licenses.mit;
69 maintainers = [ maintainers.sheepforce ];
70 };
71}