pyrox.dev
1{
2 lib,
3 buildPythonPackage,
4 pythonAtLeast,
5 fetchFromGitHub,
6 setuptools,
7 configparser,
8 pyparsing,
9 pytestCheckHook,
10 future,
11 openpyxl,
12 wrapt,
13 scipy,
14 cexprtk,
15 deepdiff,
16 sympy,
17}:
18
19buildPythonPackage rec {
20 pname = "atsim-potentials";
21 version = "0.4.1";
22 pyproject = true;
23
24 src = fetchFromGitHub {
25 owner = "mjdrushton";
26 repo = "atsim-potentials";
27 tag = version;
28 hash = "sha256-G7lNqwEUwAT0f7M2nUTCxpXOAl6FWKlh7tcsvbur1eM=";
29 };
30
31 build-system = [ setuptools ];
32
33 dependencies = [
34 cexprtk
35 configparser
36 future
37 openpyxl
38 pyparsing
39 scipy
40 sympy
41 wrapt
42 ];
43
44 nativeCheckInputs = [
45 deepdiff
46 pytestCheckHook
47 ];
48
49 # these files try to import `distutils` removed in Python 3.12
50 disabledTestPaths = lib.optionals (pythonAtLeast "3.12") [
51 "tests/config/test_configuration_eam.py"
52 "tests/config/test_configuration_eam_fs.py"
53 "tests/config/test_configuration_pair.py"
54 "tests/test_dlpoly_writeTABEAM.py"
55 "tests/test_documentation_examples.py"
56 "tests/test_eam_adp_writer.py"
57 "tests/test_gulp_writer.py"
58 "tests/test_lammpsWriteEAM.py"
59 ];
60
61 disabledTests = [
62 # Missing lammps executable
63 "eam_tabulate_example2TestCase"
64 ];
65
66 pythonImportsCheck = [ "atsim.potentials" ];
67
68 meta = with lib; {
69 homepage = "https://github.com/mjdrushton/atsim-potentials";
70 description = "Provides tools for working with pair and embedded atom method potential models including tabulation routines for DL_POLY and LAMMPS";
71 mainProgram = "potable";
72 license = licenses.mit;
73 maintainers = [ ];
74 };
75}