from diceplayer.shared.interface.dice_interface import DiceInterface from diceplayer.shared.config.player_config import PlayerConfig from diceplayer.shared.environment.molecule import Molecule from diceplayer.shared.environment.system import System from diceplayer.shared.environment.atom import Atom from diceplayer import logger import yaml import io from tests.mocks.mock_inputs import get_config_example from tests.mocks.mock_proc import MockConnection, MockProc from unittest import mock import unittest class TestDiceInterface(unittest.TestCase): def setUp(self): logger.set_logger(stream=io.StringIO()) config = yaml.load(get_config_example(), Loader=yaml.Loader) self.config = PlayerConfig.from_dict(config['diceplayer']) def test_class_instantiation(self): dice = DiceInterface() self.assertIsInstance(dice, DiceInterface) def test_configure(self): dice = DiceInterface() self.assertIsNone(dice.step) self.assertIsNone(dice.system) # Ignoring the types for testing purposes dice.configure(self.config, System()) self.assertIsNotNone(dice.step) self.assertIsNotNone(dice.system) def test_reset(self): dice = DiceInterface() dice.configure(self.config, System()) self.assertTrue(hasattr(dice, 'step')) self.assertTrue(hasattr(dice, 'system')) dice.reset() self.assertFalse(hasattr(dice, 'step')) self.assertFalse(hasattr(dice, 'system')) @mock.patch('diceplayer.shared.interface.dice_interface.Process', MockProc()) @mock.patch('diceplayer.shared.interface.dice_interface.connection', MockConnection) def test_start(self): dice = DiceInterface() dice.configure(self.config, System()) dice.start(1) @mock.patch('diceplayer.shared.interface.dice_interface.connection', MockConnection) @mock.patch('diceplayer.shared.interface.dice_interface.Process', MockProc(exitcode=1)) def test_start_with_process_error(self): dice = DiceInterface() dice.configure(self.config, System()) with self.assertRaises(SystemExit): dice.start(1) def test_simulation_process_raises_exception(self): dice = DiceInterface() with self.assertRaises(SystemExit): dice._simulation_process(1, 1) @mock.patch('diceplayer.shared.interface.dice_interface.DiceInterface._make_proc_dir') @mock.patch('diceplayer.shared.interface.dice_interface.DiceInterface._make_dice_inputs') @mock.patch('diceplayer.shared.interface.dice_interface.DiceInterface._run_dice') def test_simulation_process(self, mock_run_dice, mock_make_dice_inputs, mock_make_proc_dir): dice = DiceInterface() dice._simulation_process(1, 1) self.assertTrue(dice._make_proc_dir.called) self.assertTrue(dice._make_dice_inputs.called) self.assertTrue(dice._run_dice.called) @mock.patch('diceplayer.shared.interface.dice_interface.Path.mkdir') @mock.patch('diceplayer.shared.interface.dice_interface.Path.exists') def test_make_proc_dir_if_simdir_exists(self, mock_path_exists, mock_path_mkdir): dice = DiceInterface() dice.configure(self.config, System()) mock_path_exists.return_value = False dice._make_proc_dir(1, 1) self.assertEqual(mock_path_mkdir.call_count, 2) @mock.patch('diceplayer.shared.interface.dice_interface.Path.mkdir') @mock.patch('diceplayer.shared.interface.dice_interface.Path.exists') def test_make_proc_dir_if_simdir_doesnt_exists(self, mock_path_exists, mock_path_mkdir): dice = DiceInterface() dice.configure(self.config, System()) mock_path_exists.return_value = False dice._make_proc_dir(1, 1) self.assertEqual(mock_path_mkdir.call_count, 2) def test_make_dice_seed(self): seed = DiceInterface._make_dice_seed() self.assertIsInstance(seed, int) def test_make_dice_inputs_nstep_len_two_with_randoninit_first_cycle_one(self): dice = DiceInterface() dice.configure(self.config, System()) dice.step.dice.nstep = [1, 1] dice._make_potentials = mock.Mock() dice._make_init_file = mock.Mock() dice._new_density = mock.Mock() dice._make_nvt_ter = mock.Mock() dice._make_nvt_eq = mock.Mock() dice._make_npt_ter = mock.Mock() dice._make_npt_eq = mock.Mock() dice._make_dice_inputs(1, 1) self.assertTrue(dice._make_potentials.called) self.assertFalse(dice._make_init_file.called) self.assertFalse(dice._new_density.called) self.assertTrue(dice._make_nvt_ter.called) self.assertTrue(dice._make_nvt_eq.called) self.assertFalse(dice._make_npt_ter.called) self.assertFalse(dice._make_npt_eq.called) @mock.patch('builtins.open', new_callable=mock.mock_open, read_data='test') @mock.patch('diceplayer.shared.interface.dice_interface.Path.exists', return_value=True) def test_make_dice_inputs_nstep_len_two_with_randoninit_first_cycle_two(self, mock_path_exists, mock_open): dice = DiceInterface() dice.configure(self.config, System()) dice.step.dice.nstep = [1, 1] dice._make_potentials = mock.Mock() dice._make_init_file = mock.Mock() dice._new_density = mock.Mock() dice._make_nvt_ter = mock.Mock() dice._make_nvt_eq = mock.Mock() dice._make_npt_ter = mock.Mock() dice._make_npt_eq = mock.Mock() dice._make_dice_inputs(2, 1) self.assertTrue(dice._make_potentials.called) self.assertTrue(dice._make_init_file.called) self.assertTrue(dice._new_density.called) self.assertFalse(dice._make_nvt_ter.called) self.assertTrue(dice._make_nvt_eq.called) self.assertFalse(dice._make_npt_ter.called) self.assertFalse(dice._make_npt_eq.called) @mock.patch('diceplayer.shared.interface.dice_interface.Path.exists', return_value=False) def test_make_dice_inputs_raises_exception_on_last_not_found(self, mock_path_exists): dice = DiceInterface() dice.configure(self.config, System()) dice.step.dice.nstep = [1, 1] dice._make_potentials = mock.Mock() dice._make_init_file = mock.Mock() dice._new_density = mock.Mock() dice._make_nvt_ter = mock.Mock() dice._make_nvt_eq = mock.Mock() dice._make_npt_ter = mock.Mock() dice._make_npt_eq = mock.Mock() with self.assertRaises(FileNotFoundError): dice._make_dice_inputs(2, 1) def test_make_dice_inputs_nstep_len_three_with_randoninit_first_cycle_one(self): dice = DiceInterface() dice.configure(self.config, System()) dice._make_potentials = mock.Mock() dice._make_init_file = mock.Mock() dice._new_density = mock.Mock() dice._make_nvt_ter = mock.Mock() dice._make_nvt_eq = mock.Mock() dice._make_npt_ter = mock.Mock() dice._make_npt_eq = mock.Mock() dice._make_dice_inputs(1, 1) self.assertTrue(dice._make_potentials.called) self.assertFalse(dice._make_init_file.called) self.assertFalse(dice._new_density.called) self.assertTrue(dice._make_nvt_ter.called) self.assertFalse(dice._make_nvt_eq.called) self.assertTrue(dice._make_npt_ter.called) self.assertTrue(dice._make_npt_eq.called) @mock.patch('diceplayer.shared.interface.dice_interface.os') @mock.patch('diceplayer.shared.interface.dice_interface.shutil') @mock.patch('diceplayer.shared.interface.dice_interface.Path.exists', return_value=True) def test_run_dice_on_first_cycle_run_successful(self, mock_path_exists, mock_shutils, mock_os): dice = DiceInterface() dice.configure(self.config, System()) dice.step.dice.nstep = [1, 1, 1] dice.run_dice_file = mock.Mock() dice._run_dice(1, 1) self.assertTrue(mock_os.getcwd.called) self.assertTrue(mock_os.chdir.called) self.assertEqual(dice.run_dice_file.call_count, 3) self.assertTrue(mock_shutils.copy.called) dice = DiceInterface() dice.configure(self.config, System()) dice.step.dice.nstep = [1, 1] dice.run_dice_file = mock.Mock() dice._run_dice(1, 1) self.assertTrue(mock_os.getcwd.called) self.assertTrue(mock_os.chdir.called) self.assertEqual(dice.run_dice_file.call_count, 2) self.assertTrue(mock_shutils.copy.called) @mock.patch('diceplayer.shared.interface.dice_interface.os') @mock.patch('diceplayer.shared.interface.dice_interface.shutil') @mock.patch('diceplayer.shared.interface.dice_interface.Path.exists', return_value=True) def test_run_dice_on_second_cycle_run_successful(self, mock_path_exists, mock_shutils, mock_os): dice = DiceInterface() dice.configure(self.config, System()) dice.run_dice_file = mock.Mock() dice._run_dice(2, 1) self.assertTrue(mock_os.getcwd.called) self.assertTrue(mock_os.chdir.called) self.assertEqual(dice.run_dice_file.call_count, 2) self.assertTrue(mock_shutils.copy.called) dice = DiceInterface() dice.configure(self.config, System()) dice.run_dice_file = mock.Mock() dice._run_dice(2, 1) self.assertTrue(mock_os.getcwd.called) self.assertTrue(mock_os.chdir.called) self.assertEqual(dice.run_dice_file.call_count, 1) self.assertTrue(mock_shutils.copy.called) @mock.patch('diceplayer.shared.interface.dice_interface.os') @mock.patch('diceplayer.shared.interface.dice_interface.shutil') @mock.patch('diceplayer.shared.interface.dice_interface.Path.exists', return_value=False) def test_run_dice_on_second_cycle_run_successful(self, mock_path_exists, mock_shutils, mock_os): dice = DiceInterface() dice.configure(self.config, System()) dice.run_dice_file = mock.Mock() with self.assertRaises(FileNotFoundError): dice._run_dice(1, 1) @mock.patch('builtins.open', new_callable=mock.mock_open) def test_make_init_file(self, mock_open): example_atom = Atom( lbl=1, na=1, rx=1.0, ry=1.0, rz=1.0, chg=1.0, eps=1.0, sig=1.0, ) main_molecule = Molecule('main_molecule') main_molecule.add_atom(example_atom) secondary_molecule = Molecule('secondary_molecule') secondary_molecule.add_atom(example_atom) system = System() system.add_type(main_molecule) system.add_type(secondary_molecule) dice = DiceInterface() dice.configure(self.config, system) dice.step.dice.nmol = [1, 1] last_xyz_file = io.StringIO() last_xyz_file.writelines([ ' TEST\n', ' Configuration number : TEST = TEST TEST TEST\n', ' H 1.00000 1.00000 1.00000\n', ' H 1.00000 1.00000 1.00000\n', ]) last_xyz_file.seek(0) dice._make_init_file('test', last_xyz_file) mock_handler = mock_open() calls = mock_handler.write.call_args_list lines = list(map(lambda x: x[0][0], calls)) expected_lines = [ ' 1.000000 1.000000 1.000000\n', ' 1.000000 1.000000 1.000000\n', '$end' ] self.assertEqual(lines, expected_lines) @mock.patch('builtins.open', new_callable=mock.mock_open) def test_new_density(self, mock_open): example_atom = Atom( lbl=1, na=1, rx=1.0, ry=1.0, rz=1.0, chg=1.0, eps=1.0, sig=1.0, ) main_molecule = Molecule('main_molecule') main_molecule.add_atom(example_atom) secondary_molecule = Molecule('secondary_molecule') secondary_molecule.add_atom(example_atom) system = System() system.add_type(main_molecule) system.add_type(secondary_molecule) dice = DiceInterface() dice.configure(self.config, system) last_xyz_file = io.StringIO() last_xyz_file.writelines([ ' TEST\n', ' Configuration number : TEST = 1 1 1\n', ' H 1.00000 1.00000 1.00000\n', ' H 1.00000 1.00000 1.00000\n', ]) last_xyz_file.seek(0) density = dice._new_density(last_xyz_file) self.assertEqual(density, 85.35451545000001) @mock.patch('builtins.open', new_callable=mock.mock_open) @mock.patch('diceplayer.shared.interface.dice_interface.random') def test_make_nvt_ter(self, mock_random, mock_open): mock_random.random.return_value = 1 dice = DiceInterface() dice.configure(self.config, System()) dice._make_nvt_ter(1, 'test') mock_handler = mock_open() calls = mock_handler.write.call_args_list lines = list(map(lambda x: x[0][0], calls)) expected_lines = ['title = Diceplayer run - NVT Thermalization\n', 'ncores = 4\n', 'ljname = phb.ljc\n', 'outname = phb\n', 'nmol = 1 50\n', 'dens = 0.75\n', 'temp = 300.0\n', 'init = yes\n', 'nstep = 2000\n', 'vstep = 0\n', 'mstop = 1\n', 'accum = no\n', 'iprint = 1\n', 'isave = 0\n', 'irdf = 0\n', 'seed = 1000000\n', 'upbuf = 360'] self.assertEqual(lines, expected_lines) @mock.patch('builtins.open', new_callable=mock.mock_open) @mock.patch('diceplayer.shared.interface.dice_interface.random') def test_make_nvt_eq(self, mock_random, mock_open): mock_random.random.return_value = 1 dice = DiceInterface() dice.configure(self.config, System()) dice._make_nvt_eq('test') mock_handler = mock_open() calls = mock_handler.write.call_args_list lines = list(map(lambda x: x[0][0], calls)) expected_lines = ['title = Diceplayer run - NVT Production\n', 'ncores = 4\n', 'ljname = phb.ljc\n', 'outname = phb\n', 'nmol = 1 50\n', 'dens = 0.75\n', 'temp = 300.0\n', 'init = no\n', 'nstep = 3000\n', 'vstep = 0\n', 'mstop = 1\n', 'accum = no\n', 'iprint = 1\n', 'isave = 1000\n', 'irdf = 40\n', 'seed = 1000000\n'] self.assertEqual(lines, expected_lines) @mock.patch('builtins.open', new_callable=mock.mock_open) @mock.patch('diceplayer.shared.interface.dice_interface.random') def test_make_npt_ter(self, mock_random, mock_open): mock_random.random.return_value = 1 dice = DiceInterface() dice.configure(self.config, System()) dice._make_npt_ter(1, 'test') mock_handler = mock_open() calls = mock_handler.write.call_args_list lines = list(map(lambda x: x[0][0], calls)) expected_lines = ['title = Diceplayer run - NPT Thermalization\n', 'ncores = 4\n', 'ljname = phb.ljc\n', 'outname = phb\n', 'nmol = 1 50\n', 'press = 1.0\n', 'temp = 300.0\n', 'init = no\n', 'vstep = 600\n', 'nstep = 5\n', 'mstop = 1\n', 'accum = no\n', 'iprint = 1\n', 'isave = 0\n', 'irdf = 0\n', 'seed = 1000000\n'] self.assertEqual(lines, expected_lines) @mock.patch('builtins.open', new_callable=mock.mock_open) @mock.patch('diceplayer.shared.interface.dice_interface.random') def test_make_npt_eq(self, mock_random, mock_open): mock_random.random.return_value = 1 dice = DiceInterface() dice.configure(self.config, System()) dice._make_npt_eq('test') mock_handler = mock_open() calls = mock_handler.write.call_args_list lines = list(map(lambda x: x[0][0], calls)) expected_lines = ['title = Diceplayer run - NPT Production\n', 'ncores = 4\n', 'ljname = phb.ljc\n', 'outname = phb\n', 'nmol = 1 50\n', 'press = 1.0\n', 'temp = 300.0\n', 'nstep = 5\n', 'vstep = 800\n', 'init = no\n', 'mstop = 1\n', 'accum = no\n', 'iprint = 1\n', 'isave = 1000\n', 'irdf = 40\n', 'seed = 1000000\n'] self.assertEqual(lines, expected_lines) @mock.patch('builtins.open', new_callable=mock.mock_open) def test_make_potentials(self, mock_open): example_atom = Atom( lbl=1, na=1, rx=1.0, ry=1.0, rz=1.0, chg=1.0, eps=1.0, sig=1.0, ) main_molecule = Molecule('main_molecule') main_molecule.add_atom(example_atom) secondary_molecule = Molecule('secondary_molecule') secondary_molecule.add_atom(example_atom) system = System() system.add_type(main_molecule) system.add_type(secondary_molecule) dice = DiceInterface() dice.configure(self.config, system) dice._make_potentials('test') mock_handler = mock_open() calls = mock_handler.write.call_args_list lines = list(map(lambda x: x[0][0], calls)) expected_lines = ['*\n', '2\n', '1 main_molecule\n', '1 1 1.00000 1.00000 1.00000 1.000000 1.00000 1.0000\n', '1 secondary_molecule\n', '1 1 1.00000 1.00000 1.00000 1.000000 1.00000 1.0000\n'] self.assertEqual(lines, expected_lines) @mock.patch('diceplayer.shared.interface.dice_interface.subprocess') @mock.patch('builtins.open', new_callable=mock.mock_open, read_data='End of simulation\nBLABLA') def test_run_dice_file(self, mock_open, mock_subprocess): mock_subprocess.call.return_value = 0 dice = DiceInterface() dice.configure(self.config, System()) dice.run_dice_file(1, 1, 'test') self.assertTrue(mock_subprocess.call.called) self.assertTrue(mock_open.called) @mock.patch('diceplayer.shared.interface.dice_interface.subprocess') @mock.patch('builtins.open', new_callable=mock.mock_open, read_data='Error\nBLABLA') def test_run_dice_file_raises_runtime_error_on_dice_file(self, mock_open, mock_subprocess): mock_subprocess.call.return_value = 0 dice = DiceInterface() dice.configure(self.config, System()) with self.assertRaises(RuntimeError): dice.run_dice_file(1, 1, 'test') @mock.patch('diceplayer.shared.interface.dice_interface.subprocess') @mock.patch('builtins.open', new_callable=mock.mock_open, read_data='End of simulation\nBLABLA') def test_run_dice_file_raises_runtime_error_of_dice_exit_code(self, mock_open, mock_subprocess): mock_subprocess.call.return_value = 1 dice = DiceInterface() dice.configure(self.config, System()) with self.assertRaises(RuntimeError): dice.run_dice_file(1, 1, 'test') if __name__ == '__main__': unittest.main()