tjh.dev
1{ lib
2, buildPythonPackage
3, fetchPypi
4, configparser
5, pyparsing
6, pytest
7, future
8, openpyxl
9, wrapt
10}:
11
12buildPythonPackage rec {
13 version = "0.3.0";
14 pname = "atsim.potentials";
15
16 src = fetchPypi {
17 inherit pname version;
18 sha256 = "70082fc40b0ab7565a671c2d764fe3db08bc6ce45da44e1c1e8b77a65d1f7a23";
19 };
20
21 checkInputs = [ pytest ];
22 propagatedBuildInputs = [
23 configparser
24 future
25 openpyxl
26 pyparsing
27 wrapt
28 ];
29
30 postPatch = ''
31 substituteInPlace setup.py \
32 --replace "wrapt==1.11.2" "wrapt~=1.11"
33 '';
34
35 # tests are not included with release
36 doCheck = false;
37
38 checkPhase = ''
39 py.test
40 '';
41
42 meta = with lib; {
43 homepage = "https://github.com/mjdrushton/atsim-potentials";
44 description = "Provides tools for working with pair and embedded atom method potential models including tabulation routines for DL_POLY and LAMMPS";
45 license = licenses.mit;
46 maintainers = [ maintainers.costrouc ];
47 broken = true; # missing cexprtk package
48 };
49}