def make_sim_manager(self, n_walkers, apparatus, config):
walkers = self.make_initial_walkers(self.init_state, n_walkers)
snapshot = SimSnapshot(walkers, apparatus)
sim_manager = Orchestrator.gen_sim_manager(snapshot, config)
return sim_manager
def test_apparatus_configuration(datadir_factory, mocker):
config = Configuration()
assert config.apparatus_opts == {}
reparam_config = config.reparametrize(apparatus_opts={
'runner': {
'platform': 'CPU',
},
})
assert reparam_config.apparatus_opts == {
'runner': {
'platform': 'CPU',
},
}
## test that we can change the apparatus parameters in the sim_manager
system_mock = mocker.Mock()
topology_mock = mocker.Mock()
integrator_mock = mocker.Mock()
runner = OpenMMRunner(
system_mock,
topology_mock,
integrator_mock,
)
resampler_mock = mocker.MagicMock() # mocker.patch('WExploreResampler')
apparatus = WepySimApparatus(
runner,
resampler=resampler_mock,
boundary_conditions=None,
)
apparatus._filters = (
runner,
None,
resampler_mock,
)
state_mock = mocker.MagicMock(
) # mocker.patch('wepy.walker.WalkerState', autospec=True)
walkers = [Walker(state_mock, 0.1) for i in range(1)]
snapshot = SimSnapshot(
walkers,
apparatus,
)
snapshot._walkers = walkers
snapshot._apparatus = apparatus
datadir = datadir_factory.mkdatadir()
orch = Orchestrator(orch_path=str(datadir / "test.orch.sqlite3"))
sim_manager = orch.gen_sim_manager(
snapshot,
reparam_config,
)
sim_manager.init()
# sim_mock = mocker.patch('wepy.runners.openmm.omma.Simulation')
# platform_mock = mocker.patch('wepy.runners.openmm.omm.Platform')
# _ = sim_manager.run_cycle(
# walkers,
# 2,
# 0,
# runner_opts={
# 'platform' : 'CPU',
# }
# )
# platform_mock.getPlatformByName.assert_called_with('CPU')
sim_mock = mocker.patch('wepy.runners.openmm.omma.Simulation')
platform_mock = mocker.patch('wepy.runners.openmm.omm.Platform')
platform_mock.getPlatformByName.\
return_value.getPropertyNames.\
return_value = ('Threads',)
_ = sim_manager.run_cycle(walkers,
2,
0,
runner_opts={
'platform': 'CPU',
'platform_kwargs': {
'Threads': '3'
},
})
platform_mock.getPlatformByName.assert_called_with('CPU')
platform_mock.getPlatformByName.\
return_value.getPropertyNames.\
assert_called()
platform_mock.getPlatformByName.\
return_value.setPropertyDefaultValue.\
assert_called_with(
'Threads',
'3'
)
