pyrox.dev
1{ lib
2, buildPythonPackage
3, fetchFromGitHub
4, configparser
5, pyparsing
6, pytestCheckHook
7, future
8, openpyxl
9, wrapt
10, scipy
11, cexprtk
12, deepdiff
13, sympy
14}:
15
16buildPythonPackage rec {
17 version = "0.4.1";
18 pname = "atsim-potentials";
19
20 src = fetchFromGitHub {
21 owner = "mjdrushton";
22 repo = pname;
23 rev = "refs/tags/${version}";
24 hash = "sha256-G7lNqwEUwAT0f7M2nUTCxpXOAl6FWKlh7tcsvbur1eM=";
25 };
26
27 postPatch = ''
28 # Remove conflicting openpyxl dependency version check
29 sed -i '/openpyxl==2.6.4/d' setup.py
30 '';
31
32 propagatedBuildInputs = [
33 cexprtk
34 configparser
35 future
36 openpyxl
37 pyparsing
38 scipy
39 sympy
40 wrapt
41 ];
42
43 nativeCheckInputs = [
44 deepdiff
45 pytestCheckHook
46 ];
47
48 disabledTests = [
49 # Missing lammps executable
50 "eam_tabulate_example2TestCase"
51 "test_pymath"
52 ];
53
54 pythonImportsCheck = [ "atsim.potentials" ];
55
56 meta = with lib; {
57 homepage = "https://github.com/mjdrushton/atsim-potentials";
58 description = "Provides tools for working with pair and embedded atom method potential models including tabulation routines for DL_POLY and LAMMPS";
59 license = licenses.mit;
60 maintainers = [ ];
61 };
62}