tjh.dev
1{ buildPythonPackage
2, python
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 name = "MolBar";
24 version = "1.1.1";
25
26 src = fetchgit {
27 url = "https://git.rwth-aachen.de/bannwarthlab/molbar";
28 rev = "release_v${version}";
29 hash = "sha256-AFp2x8gil6nbZbgTZmuv+QAMImUMryyCc1by9U/ukYE=";
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}