pyrox.dev
python312Packages.qcelemental: 0.28.0 -> 0.29.0
https://github.com/MolSSI/QCElemental/blob/v0.29.0/docs/changelog.rst
+20
-7
pkgs/development/python-modules/qcelemental/default.nix
+20
-7
pkgs/development/python-modules/qcelemental/default.nix
···
4
lib,
5
fetchPypi,
6
poetry-core,
7
networkx,
8
numpy,
9
pint,
10
pydantic,
11
pytestCheckHook,
12
pythonOlder,
13
}:
14
15
buildPythonPackage rec {
16
pname = "qcelemental";
17
-
version = "0.28.0";
18
-
19
pyproject = true;
20
21
disabled = pythonOlder "3.7";
22
23
src = fetchPypi {
24
inherit pname version;
25
-
hash = "sha256-2pb924jBcB+BKyU2mmoWnTXy1URsN8YuhgSMsPGxaKI=";
26
};
27
28
-
nativeBuildInputs = [ poetry-core ];
29
30
-
propagatedBuildInputs = [
31
-
networkx
32
numpy
33
pint
34
pydantic
35
];
36
37
-
nativeCheckInputs = [ pytestCheckHook ];
38
39
pythonImportsCheck = [ "qcelemental" ];
40
···
4
lib,
5
fetchPypi,
6
poetry-core,
7
+
ipykernel,
8
networkx,
9
numpy,
10
+
packaging,
11
pint,
12
pydantic,
13
pytestCheckHook,
14
pythonOlder,
15
+
scipy,
16
}:
17
18
buildPythonPackage rec {
19
pname = "qcelemental";
20
+
version = "0.29.0";
21
pyproject = true;
22
23
disabled = pythonOlder "3.7";
24
25
src = fetchPypi {
26
inherit pname version;
27
+
hash = "sha256-v2NO5lLn2V6QbikZiVEyJCM7HXBcJq/qyG5FHzFrPAQ=";
28
};
29
30
+
build-system = [ poetry-core ];
31
32
+
dependencies = [
33
numpy
34
+
packaging
35
pint
36
pydantic
37
];
38
39
+
optional-dependencies = {
40
+
viz = [
41
+
# TODO: nglview
42
+
ipykernel
43
+
];
44
+
align = [
45
+
networkx
46
+
scipy
47
+
];
48
+
};
49
+
50
+
nativeCheckInputs = [ pytestCheckHook ] ++ lib.flatten (lib.attrValues optional-dependencies);
51
52
pythonImportsCheck = [ "qcelemental" ];
53