pyrox.dev
1{ lib
2, ase
3, buildPythonPackage
4, cython
5, datamodeldict
6, fetchFromGitHub
7, matplotlib
8, numericalunits
9, numpy
10, pandas
11, phonopy
12, potentials
13, pymatgen
14, pytest
15, pytestCheckHook
16, pythonOlder
17, pythonAtLeast
18, requests
19, scipy
20, setuptools
21, toolz
22, xmltodict
23}:
24
25buildPythonPackage rec {
26 version = "1.4.6";
27 pname = "atomman";
28 format = "pyproject";
29
30 disabled = pythonOlder "3.7";
31
32 src = fetchFromGitHub {
33 owner = "usnistgov";
34 repo = "atomman";
35 rev = "v${version}";
36 hash = "sha256-tcsxtFbBdMC6+ixzqhnR+5UNwcQmnPQSvuyNA2IYelI=";
37 };
38
39 nativeBuildInputs = [
40 setuptools
41 ];
42
43 propagatedBuildInputs = [
44 cython
45 datamodeldict
46 matplotlib
47 numericalunits
48 numpy
49 pandas
50 potentials
51 requests
52 scipy
53 toolz
54 xmltodict
55 ];
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 checkInputs = [
66 ase
67 phonopy
68 pymatgen
69 pytest
70 pytestCheckHook
71 ];
72
73 disabledTests = [
74 "test_unique_shifts_prototype" # needs network access to download database files
75 ];
76
77 pythonImportsCheck = [
78 "atomman"
79 ];
80
81 meta = with lib; {
82 description = "Atomistic Manipulation Toolkit";
83 homepage = "https://github.com/usnistgov/atomman/";
84 license = licenses.mit;
85 maintainers = with maintainers; [ costrouc ];
86 };
87}