blob: f9977ec84121887eb9924bfde50419d2732957cc (
plain) (
blame)
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
|
{ lib
, buildPythonPackage
, fetchFromGitHub
, configparser
, pyparsing
, pytestCheckHook
, future
, openpyxl
, wrapt
, scipy
, cexprtk
, deepdiff
, sympy
}:
buildPythonPackage rec {
version = "0.4.1";
pname = "atsim-potentials";
src = fetchFromGitHub {
owner = "mjdrushton";
repo = pname;
rev = "refs/tags/${version}";
hash = "sha256-G7lNqwEUwAT0f7M2nUTCxpXOAl6FWKlh7tcsvbur1eM=";
};
postPatch = ''
# Remove conflicting openpyxl dependency version check
sed -i '/openpyxl==2.6.4/d' setup.py
'';
propagatedBuildInputs = [
cexprtk
configparser
future
openpyxl
pyparsing
scipy
sympy
wrapt
];
nativeCheckInputs = [
deepdiff
pytestCheckHook
];
disabledTests = [
# Missing lammps executable
"eam_tabulate_example2TestCase"
"test_pymath"
];
pythonImportsCheck = [ "atsim.potentials" ];
meta = with lib; {
homepage = "https://github.com/mjdrushton/atsim-potentials";
description = "Provides tools for working with pair and embedded atom method potential models including tabulation routines for DL_POLY and LAMMPS";
license = licenses.mit;
maintainers = [ ];
};
}
|