1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
|
{
lib,
stdenv,
ase,
buildPythonPackage,
cython,
fetchFromGitHub,
glibcLocales,
joblib,
matplotlib,
monty,
networkx,
oldest-supported-numpy,
palettable,
pandas,
plotly,
pybtex,
pydispatcher,
pytest-xdist,
pytestCheckHook,
pythonOlder,
requests,
ruamel-yaml,
scipy,
seekpath,
setuptools,
spglib,
sympy,
tabulate,
uncertainties,
}:
buildPythonPackage rec {
pname = "pymatgen";
version = "2024.4.13";
pyproject = true;
disabled = pythonOlder "3.8";
src = fetchFromGitHub {
owner = "materialsproject";
repo = "pymatgen";
rev = "refs/tags/v${version}";
hash = "sha256-vjasWQgwjtoM/6Y1HwK1otMFejRWEj+YBxaIYDDSeeo=";
};
build-system = [ setuptools ];
nativeBuildInputs = [
cython
glibcLocales
];
dependencies = [
matplotlib
monty
networkx
oldest-supported-numpy
palettable
pandas
plotly
pybtex
pydispatcher
requests
ruamel-yaml
scipy
spglib
sympy
tabulate
uncertainties
];
passthru.optional-dependencies = {
ase = [ ase ];
joblib = [ joblib ];
seekpath = [ seekpath ];
};
nativeCheckInputs = [
pytestCheckHook
pytest-xdist
] ++ lib.flatten (builtins.attrValues passthru.optional-dependencies);
preCheck = ''
# hide from tests
mv pymatgen _pymatgen
# ensure tests can find these
export PMG_TEST_FILES_DIR="$(realpath ./tests/files)"
# some tests cover the command-line scripts
export PATH=$out/bin:$PATH
'';
disabledTests = [
# presumably won't work with our dir layouts
"test_egg_sources_txt_is_complete"
# borderline precision failure
"test_thermal_conductivity"
# AssertionError
"test_dict_functionality"
"test_mean_field"
"test_potcar_not_found"
"test_read_write_lobsterin"
"test_snl"
"test_unconverged"
];
pythonImportsCheck = [ "pymatgen" ];
meta = with lib; {
description = "A robust materials analysis code that defines core object representations for structures and molecules";
homepage = "https://pymatgen.org/";
changelog = "https://github.com/materialsproject/pymatgen/releases/tag/v${version}";
license = licenses.mit;
maintainers = with maintainers; [ psyanticy ];
broken = stdenv.isDarwin; # tests segfault. that's bad.
};
}
|
