tjh.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, pythonRelaxDepsHook
24}:
25
26buildPythonPackage rec {
27 version = "1.4.6";
28 pname = "atomman";
29 format = "pyproject";
30
31 disabled = pythonOlder "3.7";
32
33 src = fetchFromGitHub {
34 owner = "usnistgov";
35 repo = "atomman";
36 rev = "v${version}";
37 hash = "sha256-tcsxtFbBdMC6+ixzqhnR+5UNwcQmnPQSvuyNA2IYelI=";
38 };
39
40 nativeBuildInputs = [
41 setuptools
42 pythonRelaxDepsHook
43 ];
44
45 propagatedBuildInputs = [
46 cython
47 datamodeldict
48 matplotlib
49 numericalunits
50 numpy
51 pandas
52 potentials
53 requests
54 scipy
55 toolz
56 xmltodict
57 ];
58
59 pythonRelaxDeps = [ "potentials" ];
60
61 preCheck = ''
62 # By default, pytestCheckHook imports atomman from the current directory
63 # instead of from where `pip` installs it and fails due to missing Cython
64 # modules. Fix this by removing atomman from the current directory.
65 #
66 rm -r atomman
67 '';
68
69 nativeCheckInputs = [
70 ase
71 phonopy
72 pymatgen
73 pytest
74 pytestCheckHook
75 ];
76
77 disabledTests = [
78 "test_unique_shifts_prototype" # needs network access to download database files
79 ];
80
81 pythonImportsCheck = [
82 "atomman"
83 ];
84
85 meta = with lib; {
86 description = "Atomistic Manipulation Toolkit";
87 homepage = "https://github.com/usnistgov/atomman/";
88 license = licenses.mit;
89 maintainers = with maintainers; [ costrouc ];
90 };
91}