blob: becd876ee8606a1eb3144ba69d835ec05f65ad07 (
plain) (
blame)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
|
{ buildPythonPackage
, lib
, fetchFromGitHub
, fetchpatch
, networkx
, numpy
, scipy
, six
, pytestCheckHook
}:
buildPythonPackage rec {
pname = "geometric";
version = "1.0.2";
format = "setuptools";
src = fetchFromGitHub {
owner = "leeping";
repo = "geomeTRIC";
rev = "refs/tags/${version}";
hash = "sha256-DmrKLVQrPQDzTMxqEImnvRr3Wb2R3+hxtDVCN9XUcFM=";
};
patches = [ (fetchpatch {
name = "ase-is-optional";
url = "https://github.com/leeping/geomeTRIC/commit/aff6e4411980ac9cbe112a050c3a34ba7e305a43.patch";
hash = "sha256-JGGPX+JwkQ8Imgmyx+ReRTV+k6mxHYgm+Nd8WUjbFEg=";
}) ];
propagatedBuildInputs = [
networkx
numpy
scipy
six
];
preCheck = ''
export OMP_NUM_THREADS=2
'';
nativeCheckInputs = [ pytestCheckHook ];
meta = with lib; {
description = "Geometry optimization code for molecular structures";
mainProgram = "geometric-optimize";
homepage = "https://github.com/leeping/geomeTRIC";
license = [ licenses.bsd3 ];
maintainers = [ maintainers.markuskowa ];
};
}
|