pyrox.dev
1{
2 buildPythonPackage,
3 meson,
4 ninja,
5 pkg-config,
6 tblite,
7 numpy,
8 simple-dftd3,
9 cffi,
10 gfortran,
11 blas,
12 lapack,
13 mctc-lib,
14 mstore,
15 toml-f,
16 multicharge,
17 dftd4,
18 setuptools,
19}:
20
21buildPythonPackage {
22 inherit (tblite)
23 pname
24 version
25 src
26 meta
27 ;
28
29 nativeBuildInputs = [
30 tblite
31 meson
32 ninja
33 pkg-config
34 gfortran
35 mctc-lib
36 setuptools
37 ];
38
39 buildInputs = [
40 tblite
41 simple-dftd3
42 blas
43 lapack
44 mctc-lib
45 mstore
46 toml-f
47 multicharge
48 dftd4
49 ];
50
51 propagatedBuildInputs = [
52 tblite
53 simple-dftd3
54 cffi
55 numpy
56 ];
57
58 patches = [
59 # Add multicharge to the meson deps; otherwise we get missing mod_multicharge errors
60 ./0001-fix-multicharge-dep-needed-for-static-compilation.patch
61 ];
62
63 format = "other";
64 pythonImportsCheck = [
65 "tblite"
66 "tblite.interface"
67 ];
68 mesonFlags = [ "-Dpython=true" ];
69}