File: conftest.py

package info (click to toggle)
python-ase 3.21.1-2
  • links: PTS, VCS
  • area: main
  • in suites: bullseye
  • size: 13,936 kB
  • sloc: python: 122,428; xml: 946; makefile: 111; javascript: 47
file content (14 lines) | stat: -rw-r--r-- 347 bytes parent folder | download 
1
2
3
4
5
6
7
8
9
10
11
12
13
14
 
import pytest


@pytest.fixture
def calc_params_NiH():
    calc_params = {}
    calc_params["lmpcmds"] = [
        "pair_style eam/alloy",
        "pair_coeff * * NiAlH_jea.eam.alloy Ni H",
    ]
    calc_params["atom_types"] = {"Ni": 1, "H": 2}
    calc_params["log_file"] = "test.log"
    calc_params["keep_alive"] = True
    return calc_params