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
52
53
54
55
56
57
58
59
60
61
62
63
64
|
{
lib,
buildPythonPackage,
fetchPypi,
ipykernel,
msgpack,
networkx,
nglview,
numpy,
psutil,
py-cpuinfo,
pydantic,
pytestCheckHook,
pyyaml,
qcelemental,
scipy,
setuptools,
}:
buildPythonPackage rec {
pname = "qcengine";
version = "0.33.0";
pyproject = true;
src = fetchPypi {
inherit pname version;
hash = "sha256-Ute8puO2qc679ttZgzQRnVO8OuBmYnqLT3y7faHpRgA=";
};
build-system = [ setuptools ];
dependencies = [
msgpack
numpy
psutil
py-cpuinfo
pydantic
pyyaml
qcelemental
];
optional-dependencies = {
align = [
networkx
scipy
];
viz = [
ipykernel
nglview
];
};
nativeCheckInputs = [ pytestCheckHook ] ++ lib.concatAttrValues optional-dependencies;
pythonImportsCheck = [ "qcengine" ];
meta = {
description = "Quantum chemistry program executor and IO standardizer (QCSchema) for quantum chemistry";
homepage = "https://molssi.github.io/QCElemental/";
license = lib.licenses.bsd3;
maintainers = with lib.maintainers; [ sheepforce ];
mainProgram = "qcengine";
};
}
|
