tjh.dev
1{ lib
2, fetchurl
3, buildPythonPackage
4, lammps-mpi
5, mpi
6, mpi4py
7, numpy
8, cython
9, pymatgen
10, ase
11, pytestrunner
12, isPy3k
13}:
14
15buildPythonPackage rec {
16 pname = "lammps-cython";
17 version = "0.5.7";
18 disabled = (!isPy3k);
19
20 src = fetchurl {
21 url = "https://gitlab.com/costrouc/${pname}/-/archive/v${version}/${pname}-v${version}.tar.gz";
22 sha256 = "1wj9scmjdl00af13b5ihfccrjpikrdgkzd88ialam1nkxvxi42bl";
23 };
24
25 buildInputs = [ cython pytestrunner ];
26 propagatedBuildInputs = [ mpi4py pymatgen ase numpy ];
27
28 preBuild = ''
29 echo "Creating lammps.cfg file..."
30 cat << EOF > lammps.cfg
31 [lammps]
32 lammps_include_dir = ${lammps-mpi}/include
33 lammps_library_dir = ${lammps-mpi}/lib
34 lammps_library = lammps_mpi
35
36 [mpi]
37 mpi_include_dir = ${mpi}/include
38 mpi_library_dir = ${mpi}/lib
39 mpi_library = mpi
40 EOF
41 '';
42
43 pythonImportsCheck = [ "lammps" ];
44
45 meta = {
46 description = "Pythonic Wrapper to LAMMPS using cython";
47 homepage = "https://gitlab.com/costrouc/lammps-cython";
48 license = lib.licenses.mit;
49 maintainers = with lib.maintainers; [ costrouc ];
50 # fails import check
51 broken = true;
52 };
53}