tjh.dev
1{
2 lib,
3 buildPythonPackage,
4 meson,
5 ninja,
6 pkg-config,
7 tblite,
8 numpy,
9 simple-dftd3,
10 cffi,
11 gfortran,
12 blas,
13 lapack,
14 mctc-lib,
15 mstore,
16 toml-f,
17 multicharge,
18 dftd4,
19 setuptools,
20}:
21
22buildPythonPackage {
23 inherit (tblite)
24 pname
25 version
26 src
27 meta
28 ;
29
30 nativeBuildInputs = [
31 tblite
32 meson
33 ninja
34 pkg-config
35 gfortran
36 mctc-lib
37 setuptools
38 ];
39
40 buildInputs = [
41 tblite
42 simple-dftd3
43 blas
44 lapack
45 mctc-lib
46 mstore
47 toml-f
48 multicharge
49 dftd4
50 ];
51
52 propagatedBuildInputs = [
53 tblite
54 simple-dftd3
55 cffi
56 numpy
57 ];
58
59 patches = [
60 # Add multicharge to the meson deps; otherwise we get missing mod_multicharge errors
61 ./0001-fix-multicharge-dep-needed-for-static-compilation.patch
62 ];
63
64 format = "other";
65 pythonImportsCheck = [
66 "tblite"
67 "tblite.interface"
68 ];
69 mesonFlags = [ "-Dpython=true" ];
70}