blob: bb3c41e5b02c1eaada9dc8d316557ee5e1f6dde1 (
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
|
{
lib,
buildPythonPackage,
fetchPypi,
psutil,
py-cpuinfo,
pydantic,
pytestCheckHook,
pythonOlder,
pyyaml,
qcelemental,
msgpack,
}:
buildPythonPackage rec {
pname = "qcengine";
version = "0.29.0";
format = "setuptools";
disabled = pythonOlder "3.7";
src = fetchPypi {
inherit pname version;
hash = "sha256-cIfX9MpRMXtBfLKHKTzCLkv31fBIyanTQHEs8hHk7aQ=";
};
propagatedBuildInputs = [
psutil
py-cpuinfo
pydantic
pyyaml
qcelemental
msgpack
];
nativeCheckInputs = [ pytestCheckHook ];
pythonImportsCheck = [ "qcengine" ];
meta = with lib; {
description = "Quantum chemistry program executor and IO standardizer (QCSchema) for quantum chemistry";
mainProgram = "qcengine";
homepage = "http://docs.qcarchive.molssi.org/projects/qcelemental/";
license = licenses.bsd3;
maintainers = with maintainers; [ sheepforce ];
};
}
|