tjh.dev
1{ lib, buildPythonPackage, fetchPypi
2, enum34
3, glibcLocales
4, matplotlib
5, monty
6, networkx
7, numpy
8, palettable
9, pandas
10, plotly
11, pydispatcher
12, requests
13, ruamel_yaml
14, scipy
15, six
16, spglib
17, sympy
18, tabulate
19, uncertainties
20}:
21
22buildPythonPackage rec {
23 pname = "pymatgen";
24 version = "2022.0.5";
25
26 src = fetchPypi {
27 inherit pname version;
28 sha256 = "69c370ebd2ff9aceb15bb6efd364473609ffb23d2b2f02a3eb64fd537df69de0";
29 };
30
31 nativeBuildInputs = [ glibcLocales ];
32
33 propagatedBuildInputs = [
34 enum34
35 matplotlib
36 monty
37 networkx
38 numpy
39 palettable
40 pandas
41 plotly
42 pydispatcher
43 requests
44 ruamel_yaml
45 scipy
46 six
47 spglib
48 sympy
49 tabulate
50 uncertainties
51 ];
52
53 # No tests in pypi tarball.
54 doCheck = false;
55 pythonImportsCheck = [ "pymatgen" ];
56
57 meta = with lib; {
58 description = "A robust materials analysis code that defines core object representations for structures and molecules";
59 homepage = "https://pymatgen.org/";
60 license = licenses.mit;
61 maintainers = with maintainers; [ psyanticy ];
62 };
63}