import unittest
import tempfile
from pygromos.simulations.hpc_queuing.job_scheduling.schedulers import simulation_scheduler
from pygromos.data.simulation_parameters_templates import template_md
from pygromos.data.topology_templates import blank_topo_template
from pygromos.simulations.hpc_queuing.submission_systems import DUMMY
from pygromos.files.gromos_system.gromos_system import Gromos_System
from pygromos.tests.in_testfiles import in_test_file_path
from pygromos.tests.test_files import out_test_root_dir
[docs]class test_MD_scheduler(unittest.TestCase):
submissionSystem = DUMMY
[docs] def setUp(self) -> None:
self.tmp_test_dir = tempfile.mkdtemp(dir=out_test_root_dir, prefix="scheduling_Dummy_")
[docs] def test_do(self):
in_cnf = in_test_file_path + "/cnf/in_cnf1.cnf"
out_dir_path = self.tmp_test_dir
in_simSystem = Gromos_System(
system_name="test_do",
work_folder=out_dir_path,
in_top_path=blank_topo_template,
in_cnf_path=in_cnf,
in_imd_path=template_md,
in_gromosXX_bin_dir=None,
in_gromosPP_bin_dir=None,
verbose=False,
)
submission_system = self.submissionSystem()
simulation_scheduler.do(
in_simSystem=in_simSystem,
out_dir_path=out_dir_path,
submission_system=submission_system,
simulation_run_num=2,
verbose=False,
)