pyrox.dev
1{
2 buildPythonPackage,
3 simple-dftd3,
4 cffi,
5 numpy,
6 toml,
7 qcengine,
8 pyscf,
9 ase,
10 pytestCheckHook,
11}:
12
13buildPythonPackage {
14 format = "setuptools";
15 inherit (simple-dftd3)
16 pname
17 version
18 src
19 meta
20 ;
21
22 # pytest is also required for installation, not only testing
23 nativeBuildInputs = [ pytestCheckHook ];
24
25 buildInputs = [ simple-dftd3 ];
26
27 propagatedBuildInputs = [
28 cffi
29 numpy
30 toml
31 ];
32
33 checkInputs = [
34 ase
35 qcengine
36 pyscf
37 ];
38
39 preConfigure = ''
40 cd python
41 '';
42
43 # The compiled CFFI is not placed correctly before pytest invocation
44 preCheck = ''
45 find . -name "_libdftd3*" -exec cp {} ./dftd3/. \;
46 '';
47}