CI/integration_tests/calculators/test_potential_of_mean_force.py
"""
MDSuite: A Zincwarecode package.
License
-------
This program and the accompanying materials are made available under the terms
of the Eclipse Public License v2.0 which accompanies this distribution, and is
available at https://www.eclipse.org/legal/epl-v20.html
SPDX-License-Identifier: EPL-2.0
Copyright Contributors to the Zincwarecode Project.
Contact Information
-------------------
email: zincwarecode@gmail.com
github: https://github.com/zincware
web: https://zincwarecode.com/
Citation
--------
If you use this module please cite us with:
Summary
-------
"""
import os
import pytest
from zinchub import DataHub
import mdsuite as mds
from mdsuite.utils.testing import assertDeepAlmostEqual
@pytest.fixture(scope="session")
def traj_file(tmp_path_factory) -> str:
"""Download trajectory file into a temporary directory and keep it for all tests."""
temporary_path = tmp_path_factory.getbasetemp()
NaCl = DataHub(
url="https://github.com/zincware/DataHub/tree/main/NaCl_gk_i_q", tag="v0.1.1"
)
NaCl.get_file(path=temporary_path)
return (temporary_path / NaCl.file_raw).as_posix()
@pytest.fixture(scope="session")
def true_values() -> dict:
"""Example fixture for downloading analysis results from github."""
NaCl = DataHub(
url="https://github.com/zincware/DataHub/tree/main/NaCl_gk_i_q", tag="v0.1.1"
)
return NaCl.get_analysis(analysis="PotentialOfMeanForce.json")
def test_project(traj_file, true_values, tmp_path):
"""Test the pomf called from the project class."""
os.chdir(tmp_path)
project = mds.Project()
project.add_experiment(
"NaCl", simulation_data=traj_file, timestep=0.002, temperature=1400
)
computation = project.run.PotentialOfMeanForce(
plot=False, savgol_window_length=111, savgol_order=3
)
assertDeepAlmostEqual(computation["NaCl"].data_dict, true_values, decimal=0)
def test_experiment(traj_file, true_values, tmp_path):
"""Test the pomf called from the experiment class."""
os.chdir(tmp_path)
project = mds.Project()
project.add_experiment(
"NaCl", simulation_data=traj_file, timestep=0.002, temperature=1400
)
computation = project.experiments["NaCl"].run.PotentialOfMeanForce(
plot=False, savgol_window_length=111, savgol_order=3
)
assertDeepAlmostEqual(computation.data_dict, true_values, decimal=0)