tjh.dev
1{ lib
2, fetchPypi
3, buildPythonPackage
4, pymatgen
5, marshmallow
6, pyyaml
7, pygmo
8, pandas
9, scipy
10, numpy
11, scikitlearn
12, lammps-cython
13, pymatgen-lammps
14, pytestrunner
15, pytest
16, pytestcov
17, pytest-benchmark
18, isPy3k
19, openssh
20}:
21
22buildPythonPackage rec {
23 pname = "dftfit";
24 version = "0.5.0";
25 disabled = (!isPy3k);
26
27 src = fetchPypi {
28 inherit pname version;
29 sha256 = "fd9e777157669d004e7c25adce3e7c697234283384c99aa0c23454173a14a7a8";
30 };
31
32 buildInputs = [ pytestrunner ];
33 checkInputs = [ pytest pytestcov pytest-benchmark openssh ];
34 propagatedBuildInputs = [ pymatgen marshmallow pyyaml pygmo
35 pandas scipy numpy scikitlearn
36 lammps-cython pymatgen-lammps ];
37
38 # tests require git lfs download. and is quite large so skip tests
39 doCheck = false;
40
41 meta = {
42 description = "Ab-Initio Molecular Dynamics Potential Development";
43 homepage = https://gitlab.com/costrouc/dftfit;
44 license = lib.licenses.mit;
45 maintainers = with lib.maintainers; [ costrouc ];
46 };
47}