tjh.dev
1{ stdenv
2, buildPythonPackage
3, fetchPypi
4, xmltodict
5, datamodeldict
6, numpy
7, matplotlib
8, scipy
9, pandas
10, cython
11, numericalunits
12, pytest
13}:
14
15buildPythonPackage rec {
16 version = "1.2.4";
17 pname = "atomman";
18
19 src = fetchPypi {
20 inherit pname version;
21 sha256 = "c204d52cdfb2a7cc4d7d2c4f7a89c215a9fd63b92495a83adf25ae4e820cea3e";
22 };
23
24 checkInputs = [ pytest ];
25 propagatedBuildInputs = [ xmltodict datamodeldict numpy matplotlib scipy pandas cython numericalunits ];
26
27 # tests not included with Pypi release
28 doCheck = false;
29
30 checkPhase = ''
31 py.test tests
32 '';
33
34 meta = with stdenv.lib; {
35 homepage = https://github.com/usnistgov/atomman/;
36 description = "Atomistic Manipulation Toolkit";
37 license = licenses.mit;
38 maintainers = [ maintainers.costrouc ];
39 };
40}