pyrox.dev
1{
2 lib,
3 buildPythonPackage,
4 cython,
5 datamodeldict,
6 fetchFromGitHub,
7 matplotlib,
8 numericalunits,
9 numpy,
10 pandas,
11 phonopy,
12 potentials,
13 pytestCheckHook,
14 pythonOlder,
15 requests,
16 scipy,
17 setuptools,
18 toolz,
19 xmltodict,
20}:
21
22buildPythonPackage rec {
23 pname = "atomman";
24 version = "1.5.2";
25 pyproject = true;
26
27 disabled = pythonOlder "3.8";
28
29 src = fetchFromGitHub {
30 owner = "usnistgov";
31 repo = "atomman";
32 tag = "v${version}";
33 hash = "sha256-UmvMYVM1YmLvSaVLzWHdxYpRU+Z3z65cy7mfmDZfDG0=";
34 };
35
36 build-system = [
37 setuptools
38 numpy
39 cython
40 ];
41
42 dependencies = [
43 datamodeldict
44 matplotlib
45 numericalunits
46 numpy
47 pandas
48 potentials
49 requests
50 scipy
51 toolz
52 xmltodict
53 ];
54
55 pythonRelaxDeps = [ "atomman" ];
56
57 preCheck = ''
58 # By default, pytestCheckHook imports atomman from the current directory
59 # instead of from where `pip` installs it and fails due to missing Cython
60 # modules. Fix this by removing atomman from the current directory.
61 #
62 rm -r atomman
63 '';
64
65 nativeCheckInputs = [
66 phonopy
67 pytestCheckHook
68 ];
69
70 disabledTests = [
71 "test_unique_shifts_prototype" # needs network access to download database files
72 ];
73
74 pythonImportsCheck = [ "atomman" ];
75
76 meta = with lib; {
77 changelog = "https://github.com/usnistgov/atomman/blob/${src.rev}/UPDATES.rst";
78 description = "Atomistic Manipulation Toolkit";
79 homepage = "https://github.com/usnistgov/atomman/";
80 license = licenses.mit;
81 maintainers = [ ];
82 };
83}