pyrox.dev
1{ lib
2, buildPythonPackage
3, cython
4, datamodeldict
5, fetchFromGitHub
6, matplotlib
7, numericalunits
8, numpy
9, pandas
10, potentials
11, pytest
12, pythonOlder
13, scipy
14, toolz
15, xmltodict
16, python
17}:
18
19buildPythonPackage rec {
20 version = "1.4.2";
21 pname = "atomman";
22 format = "setuptools";
23
24 disabled = pythonOlder "3.6";
25
26 src = fetchFromGitHub {
27 owner = "usnistgov";
28 repo = "atomman";
29 rev = "v${version}";
30 sha256 = "sha256-Kq4mDykYf74ylWw2golxc81CYKGokXro64YUsFctLmk=";
31 };
32
33 propagatedBuildInputs = [
34 cython
35 datamodeldict
36 matplotlib
37 numericalunits
38 numpy
39 pandas
40 potentials
41 scipy
42 toolz
43 xmltodict
44 ];
45
46 checkInputs = [
47 pytest
48 ];
49
50 checkPhase = ''
51 # pytestCheckHook doesn't work
52 py.test tests -k "not test_rootdir and not test_version \
53 and not test_atomic_mass and not imageflags"
54 '';
55
56 pythonImportsCheck = [
57 "atomman"
58 ];
59
60 meta = with lib; {
61 description = "Atomistic Manipulation Toolkit";
62 homepage = "https://github.com/usnistgov/atomman/";
63 license = licenses.mit;
64 maintainers = with maintainers; [ costrouc ];
65 };
66}