HideyoshiNakazone/DicePlayer
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Adds Formatter to Project

Browse Source
This commit is contained in:
Vitor Hideyoshi
2023-06-11 16:04:25 -03:00
parent 82f3092f3e
commit c4dae5e8d1
29 changed files with 1151 additions and 721 deletions
Download Patch File Download Diff File Expand all files Collapse all files

6
tests/mocks/mock_proc.py
View File

@@ -1,5 +1,5 @@
from typing import List
import itertools
from typing import List
class MockProc:
@@ -8,8 +8,8 @@ class MockProc:
def __init__(self, *args, **kwargs):
self.pid = next(MockProc.pid_counter)
if 'exitcode' in kwargs:
self.exitcode = kwargs['exitcode']
if "exitcode" in kwargs:
self.exitcode = kwargs["exitcode"]
else:
self.exitcode = 0

60
tests/shared/config/test_dice_dto.py
View File

@@ -6,8 +6,8 @@ import unittest
class TestDiceDto(unittest.TestCase):
def test_class_instantiation(self):
dice_dto = DiceConfig(
ljname='test',
outname='test',
ljname="test",
outname="test",
dens=1.0,
nmol=[1],
nstep=[1, 1],
@@ -19,64 +19,78 @@ class TestDiceDto(unittest.TestCase):
with self.assertRaises(ValueError) as ex:
DiceConfig(
ljname=None,
outname='test',
outname="test",
dens=1.0,
nmol=[1],
nstep=[1, 1],
)
self.assertEqual(ex.exception, "Error: 'ljname' keyword not specified in config file")
self.assertEqual(
ex.exception, "Error: 'ljname' keyword not specified in config file"
)
def test_validate_outname(self):
with self.assertRaises(ValueError) as ex:
DiceConfig(
ljname='test',
ljname="test",
outname=None,
dens=1.0,
nmol=[1],
nstep=[1, 1],
)
self.assertEqual(ex.exception, "Error: 'outname' keyword not specified in config file")
self.assertEqual(
ex.exception, "Error: 'outname' keyword not specified in config file"
)
def test_validate_dens(self):
with self.assertRaises(ValueError) as ex:
DiceConfig(
ljname='test',
outname='test',
ljname="test",
outname="test",
dens=None,
nmol=[1],
nstep=[1, 1],
)
self.assertEqual(ex.exception, "Error: 'dens' keyword not specified in config file")
self.assertEqual(
ex.exception, "Error: 'dens' keyword not specified in config file"
)
def test_validate_nmol(self):
with self.assertRaises(ValueError) as ex:
DiceConfig(
ljname='test',
outname='test',
ljname="test",
outname="test",
dens=1.0,
nmol=0,
nstep=[1, 1],
)
self.assertEqual(ex.exception, "Error: 'nmol' keyword not defined appropriately in config file")
self.assertEqual(
ex.exception,
"Error: 'nmol' keyword not defined appropriately in config file",
)
def test_validate_nstep(self):
with self.assertRaises(ValueError) as ex:
DiceConfig(
ljname='test',
outname='test',
ljname="test",
outname="test",
dens=1.0,
nmol=[1],
nstep=0,
)
self.assertEqual(ex.exception, "Error: 'nstep' keyword not defined appropriately in config file")
self.assertEqual(
ex.exception,
"Error: 'nstep' keyword not defined appropriately in config file",
)
def test_from_dict(self):
dice_dto = DiceConfig.from_dict({
'ljname': 'test',
'outname': 'test',
'dens': 1.0,
'nmol': [1],
'nstep': [1, 1],
})
dice_dto = DiceConfig.from_dict(
{
"ljname": "test",
"outname": "test",
"dens": 1.0,
"nmol": [1],
"nstep": [1, 1],
}
)
self.assertIsInstance(dice_dto, DiceConfig)
self.assertIsInstance(dice_dto, DiceConfig)

24
tests/shared/config/test_gaussian_dto.py
View File

@@ -6,9 +6,9 @@ import unittest
class TestGaussianDTO(unittest.TestCase):
def test_class_instantiation(self):
gaussian_dto = GaussianDTO(
level='test',
qmprog='g16',
keywords='test',
level="test",
qmprog="g16",
keywords="test",
)
self.assertIsInstance(gaussian_dto, GaussianDTO)
@@ -16,30 +16,30 @@ class TestGaussianDTO(unittest.TestCase):
def test_is_valid_qmprog(self):
with self.assertRaises(ValueError):
gaussian_dto = GaussianDTO(
level='test',
qmprog='test',
keywords='test',
level="test",
qmprog="test",
keywords="test",
)
def test_is_valid_level(self):
with self.assertRaises(ValueError):
gaussian_dto = GaussianDTO(
level=None,
qmprog='g16',
keywords='test',
qmprog="g16",
keywords="test",
)
def test_from_dict(self):
gaussian_dto = GaussianDTO.from_dict(
{
'level': 'test',
'qmprog': 'g16',
'keywords': 'test',
"level": "test",
"qmprog": "g16",
"keywords": "test",
}
)
self.assertIsInstance(gaussian_dto, GaussianDTO)
if __name__ == '__main__':
if __name__ == "__main__":
unittest.main()

54
tests/shared/config/test_player_dto.py
View File

@@ -1,45 +1,45 @@
from diceplayer.shared.config.dice_config import DiceConfig
from diceplayer.shared.config.gaussian_config import GaussianDTO
from diceplayer.shared.config.player_config import PlayerConfig
from diceplayer.shared.config.dice_config import DiceConfig
import unittest
def get_config_dict():
return {
'opt': True,
'mem': 12,
'maxcyc': 100,
'nprocs': 4,
'ncores': 4,
'dice': {
'ljname': 'test',
'outname': 'test',
'dens': 1.0,
'nmol': [1],
'nstep': [1, 1],
"opt": True,
"mem": 12,
"maxcyc": 100,
"nprocs": 4,
"ncores": 4,
"dice": {
"ljname": "test",
"outname": "test",
"dens": 1.0,
"nmol": [1],
"nstep": [1, 1],
},
"gaussian": {
"level": "test",
"qmprog": "g16",
"keywords": "test",
},
'gaussian': {
'level': 'test',
'qmprog': 'g16',
'keywords': 'test',
}
}
class TestPlayerDTO(unittest.TestCase):
def setUp(self) -> None:
self.dice_dto = DiceConfig(
ljname='test',
outname='test',
ljname="test",
outname="test",
dens=1.0,
nmol=[1],
nstep=[1, 1],
)
self.gaussian_dto = GaussianDTO(
level='test',
qmprog='g16',
keywords='test',
level="test",
qmprog="g16",
keywords="test",
)
def test_class_instantiation(self):
@@ -50,7 +50,7 @@ class TestPlayerDTO(unittest.TestCase):
nprocs=4,
ncores=4,
dice=self.dice_dto,
gaussian=self.gaussian_dto
gaussian=self.gaussian_dto,
)
self.assertIsInstance(player_dto, PlayerConfig)
@@ -66,20 +66,18 @@ class TestPlayerDTO(unittest.TestCase):
ncores=4,
altsteps=100,
dice=self.dice_dto,
gaussian=self.gaussian_dto
gaussian=self.gaussian_dto,
)
self.assertEqual(player_dto.altsteps, 20000)
def test_from_dict(self):
player_dto = PlayerConfig.from_dict(
get_config_dict()
)
player_dto = PlayerConfig.from_dict(get_config_dict())
self.assertIsInstance(player_dto, PlayerConfig)
self.assertIsInstance(player_dto.dice, DiceConfig)
self.assertIsInstance(player_dto.gaussian, GaussianDTO)
if __name__ == '__main__':
if __name__ == "__main__":
unittest.main()

2
tests/shared/environment/test_atom.py
View File

@@ -16,4 +16,4 @@ class TestAtom(unittest.TestCase):
sig=1.0,
)
self.assertIsInstance(atom, Atom)
self.assertIsInstance(atom, Atom)

88
tests/shared/environment/test_molecule.py
View File

@@ -1,30 +1,30 @@
import numpy as np
from diceplayer.shared.environment.molecule import Molecule
from diceplayer.shared.environment.atom import Atom
from diceplayer.shared.environment.molecule import Molecule
import numpy as np
import numpy.testing as npt
import unittest
class TestMolecule(unittest.TestCase):
def test_class_instantiation(self):
mol = Molecule('test')
mol = Molecule("test")
self.assertIsInstance(mol, Molecule)
def test_add_atom(self):
mol = Molecule('test')
mol = Molecule("test")
mol.add_atom(
Atom(lbl=1, na=1, rx=1.0, ry=1.0, rz=1.0, chg=1.0, eps=1.0, sig=1.0)
)
self.assertEqual(len(mol.atom), 1)
npt.assert_equal(mol.com, [1., 1., 1.])
npt.assert_equal(mol.com, [1.0, 1.0, 1.0])
def test_center_of_mass(self):
mol = Molecule('test')
mol = Molecule("test")
mol.add_atom(
Atom(lbl=1, na=1, rx=1.0, ry=1.0, rz=1.0, chg=1.0, eps=1.0, sig=1.0)
@@ -33,10 +33,10 @@ class TestMolecule(unittest.TestCase):
Atom(lbl=1, na=1, rx=0.0, ry=0.0, rz=0.0, chg=1.0, eps=1.0, sig=1.0)
)
npt.assert_equal(mol.com, [.5, .5, .5])
npt.assert_equal(mol.com, [0.5, 0.5, 0.5])
def test_center_of_mass_to_origin(self):
mol = Molecule('test')
mol = Molecule("test")
mol.add_atom(
Atom(lbl=1, na=1, rx=1.0, ry=1.0, rz=1.0, chg=1.0, eps=1.0, sig=1.0)
@@ -47,7 +47,7 @@ class TestMolecule(unittest.TestCase):
npt.assert_equal(mol.com, [0, 0, 0])
def test_charges_and_dipole(self):
mol = Molecule('test')
mol = Molecule("test")
mol.add_atom(
Atom(lbl=1, na=1, rx=0.0, ry=0.0, rz=0.0, chg=1.0, eps=1.0, sig=1.0)
@@ -57,13 +57,10 @@ class TestMolecule(unittest.TestCase):
expected_charge_dipole_array = [1.0, 0.0, 0.0, 0.0, 0.0]
npt.assert_equal(
actual_charge_dipole_array,
expected_charge_dipole_array
)
npt.assert_equal(actual_charge_dipole_array, expected_charge_dipole_array)
def test_distances_between_atoms(self):
mol = Molecule('test')
mol = Molecule("test")
mol.add_atom(
Atom(lbl=1, na=1, rx=0.0, ry=0.0, rz=0.0, chg=1.0, eps=1.0, sig=1.0)
@@ -76,12 +73,11 @@ class TestMolecule(unittest.TestCase):
actual_distance_between_atoms = mol.distances_between_atoms()
npt.assert_almost_equal(
expected_distance_between_atoms,
actual_distance_between_atoms
expected_distance_between_atoms, actual_distance_between_atoms
)
def test_inertia_tensor(self):
mol = Molecule('test')
mol = Molecule("test")
mol.add_atom(
Atom(lbl=1, na=1, rx=0.0, ry=0.0, rz=0.0, chg=1.0, eps=1.0, sig=1.0)
@@ -90,25 +86,28 @@ class TestMolecule(unittest.TestCase):
Atom(lbl=1, na=1, rx=1.0, ry=1.0, rz=1.0, chg=1.0, eps=1.0, sig=1.0)
)
expected_inertia_tensor = [[1.00790, -0.50395, -0.50395],
[-0.50395, 1.0079, -0.50395],
[-0.50395, -0.50395, 1.0079]]
expected_inertia_tensor = [
[1.00790, -0.50395, -0.50395],
[-0.50395, 1.0079, -0.50395],
[-0.50395, -0.50395, 1.0079],
]
actual_inertia_tensor = mol.inertia_tensor()
npt.assert_equal(
expected_inertia_tensor,
actual_inertia_tensor
)
npt.assert_equal(expected_inertia_tensor, actual_inertia_tensor)
def test_principal_axes(self):
mol = Molecule('test')
mol = Molecule("test")
mol.add_atom(
Atom(lbl=1, na=1, rx=0.0, ry=0.0, rz=0.0, chg=1.0, eps=1.0, sig=1.0)
)
expected_evals, expected_evecs = [0., 0., 0.], [[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]
expected_evals, expected_evecs = [0.0, 0.0, 0.0], [
[1.0, 0.0, 0.0],
[0.0, 1.0, 0.0],
[0.0, 0.0, 1.0],
]
evals, evecs = mol.principal_axes()
@@ -116,7 +115,7 @@ class TestMolecule(unittest.TestCase):
npt.assert_equal(expected_evecs, evecs)
def test_read_position(self):
mol = Molecule('test')
mol = Molecule("test")
mol.add_atom(
Atom(lbl=1, na=1, rx=0.0, ry=0.0, rz=0.0, chg=1.0, eps=1.0, sig=1.0)
@@ -126,30 +125,24 @@ class TestMolecule(unittest.TestCase):
actual_position = mol.read_position()
npt.assert_equal(
expected_position,
actual_position
)
npt.assert_equal(expected_position, actual_position)
def test_update_charges(self):
mol = Molecule('test')
mol = Molecule("test")
mol.add_atom(
Atom(lbl=1, na=1, rx=0.0, ry=0.0, rz=0.0, chg=1.0, eps=1.0, sig=1.0)
)
expected_charges = [2.]
expected_charges = [2.0]
mol.update_charges(expected_charges)
actual_charges = list(map(lambda a: a.chg, mol.atom))
npt.assert_equal(
expected_charges,
actual_charges
)
npt.assert_equal(expected_charges, actual_charges)
def test_sizes_of_molecule(self):
mol = Molecule('test')
mol = Molecule("test")
mol.add_atom(
Atom(lbl=1, na=1, rx=0.0, ry=0.0, rz=0.0, chg=1.0, eps=1.0, sig=1.0)
@@ -162,7 +155,7 @@ class TestMolecule(unittest.TestCase):
npt.assert_equal(sizes, expected_sizes)
def test_standard_orientation(self):
mol = Molecule('test')
mol = Molecule("test")
mol.add_atom(
Atom(lbl=1, na=1, rx=1.0, ry=1.0, rz=1.0, chg=1.0, eps=1.0, sig=1.0)
@@ -175,7 +168,7 @@ class TestMolecule(unittest.TestCase):
self.assertEqual(mol.read_position().tolist(), expected_position)
def test_translate(self):
mol = Molecule('test')
mol = Molecule("test")
mol.add_atom(
Atom(lbl=1, na=1, rx=1.0, ry=1.0, rz=1.0, chg=1.0, eps=1.0, sig=1.0)
@@ -185,18 +178,15 @@ class TestMolecule(unittest.TestCase):
expected_position = [0.0, 0.0, 0.0]
self.assertEqual(
new_mol.read_position().tolist(),
expected_position
)
self.assertEqual(new_mol.read_position().tolist(), expected_position)
def test_minimum_distance(self):
mol1 = Molecule('test1')
mol1 = Molecule("test1")
mol1.add_atom(
Atom(lbl=1, na=1, rx=0.0, ry=0.0, rz=0.0, chg=1.0, eps=1.0, sig=1.0)
)
mol2 = Molecule('test2')
mol2 = Molecule("test2")
mol2.add_atom(
Atom(lbl=1, na=1, rx=1.0, ry=0.0, rz=0.0, chg=1.0, eps=1.0, sig=1.0)
)
@@ -208,5 +198,5 @@ class TestMolecule(unittest.TestCase):
self.assertEqual(expected_distance, actual_distance)
if __name__ == '__main__':
unittest.main()
if __name__ == "__main__":
unittest.main()

9
tests/shared/environment/test_system.py
View File

@@ -13,15 +13,14 @@ class TestSystem(unittest.TestCase):
def test_add_type(self):
system = System()
system.add_type(Molecule('test'))
system.add_type(Molecule("test"))
self.assertIsInstance(system.molecule, list)
with self.assertRaises(TypeError) as ex:
system.add_type('test')
self.assertEqual(ex.exception, 'Error: molecule is not a Molecule instance')
system.add_type("test")
self.assertEqual(ex.exception, "Error: molecule is not a Molecule instance")
if __name__ == '__main__':
if __name__ == "__main__":
unittest.main()

317
tests/shared/interface/test_dice_interface.py
View File

@@ -1,18 +1,17 @@
from diceplayer.shared.interface.dice_interface import DiceInterface
from diceplayer import logger
from diceplayer.shared.config.player_config import PlayerConfig
from diceplayer.shared.environment.atom import Atom
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 diceplayer.shared.interface.dice_interface import DiceInterface
from tests.mocks.mock_inputs import get_config_example
from tests.mocks.mock_proc import MockConnection, MockProc
from unittest import mock
import yaml
import io
import unittest
from unittest import mock
class TestDiceInterface(unittest.TestCase):
@@ -20,7 +19,7 @@ class TestDiceInterface(unittest.TestCase):
logger.set_logger(stream=io.StringIO())
config = yaml.load(get_config_example(), Loader=yaml.Loader)
self.config = PlayerConfig.from_dict(config['diceplayer'])
self.config = PlayerConfig.from_dict(config["diceplayer"])
def test_class_instantiation(self):
dice = DiceInterface()
@@ -44,24 +43,26 @@ class TestDiceInterface(unittest.TestCase):
dice.configure(self.config, System())
self.assertTrue(hasattr(dice, 'step'))
self.assertTrue(hasattr(dice, 'system'))
self.assertTrue(hasattr(dice, "step"))
self.assertTrue(hasattr(dice, "system"))
dice.reset()
self.assertFalse(hasattr(dice, 'step'))
self.assertFalse(hasattr(dice, 'system'))
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)
@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))
@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())
@@ -75,10 +76,16 @@ class TestDiceInterface(unittest.TestCase):
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):
@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)
@@ -87,8 +94,8 @@ class TestDiceInterface(unittest.TestCase):
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')
@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())
@@ -99,9 +106,11 @@ class TestDiceInterface(unittest.TestCase):
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):
@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())
@@ -145,9 +154,13 @@ class TestDiceInterface(unittest.TestCase):
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):
@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())
@@ -176,8 +189,12 @@ class TestDiceInterface(unittest.TestCase):
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):
@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())
@@ -223,10 +240,14 @@ class TestDiceInterface(unittest.TestCase):
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):
@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())
@@ -257,10 +278,14 @@ class TestDiceInterface(unittest.TestCase):
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):
@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())
@@ -287,10 +312,14 @@ class TestDiceInterface(unittest.TestCase):
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):
@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())
@@ -299,7 +328,7 @@ class TestDiceInterface(unittest.TestCase):
with self.assertRaises(FileNotFoundError):
dice._run_dice(1, 1)
@mock.patch('builtins.open', new_callable=mock.mock_open)
@mock.patch("builtins.open", new_callable=mock.mock_open)
def test_make_init_file(self, mock_open):
example_atom = Atom(
lbl=1,
@@ -312,10 +341,10 @@ class TestDiceInterface(unittest.TestCase):
sig=1.0,
)
main_molecule = Molecule('main_molecule')
main_molecule = Molecule("main_molecule")
main_molecule.add_atom(example_atom)
secondary_molecule = Molecule('secondary_molecule')
secondary_molecule = Molecule("secondary_molecule")
secondary_molecule.add_atom(example_atom)
system = System()
@@ -328,15 +357,17 @@ class TestDiceInterface(unittest.TestCase):
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.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)
dice._make_init_file("test", last_xyz_file)
mock_handler = mock_open()
calls = mock_handler.write.call_args_list
@@ -344,14 +375,14 @@ class TestDiceInterface(unittest.TestCase):
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',
'$end'
" 1.000000 1.000000 1.000000\n",
" 1.000000 1.000000 1.000000\n",
"$end",
]
self.assertEqual(lines, expected_lines)
@mock.patch('builtins.open', new_callable=mock.mock_open)
@mock.patch("builtins.open", new_callable=mock.mock_open)
def test_new_density(self, mock_open):
example_atom = Atom(
lbl=1,
@@ -364,10 +395,10 @@ class TestDiceInterface(unittest.TestCase):
sig=1.0,
)
main_molecule = Molecule('main_molecule')
main_molecule = Molecule("main_molecule")
main_molecule.add_atom(example_atom)
secondary_molecule = Molecule('secondary_molecule')
secondary_molecule = Molecule("secondary_molecule")
secondary_molecule.add_atom(example_atom)
system = System()
@@ -378,95 +409,166 @@ class TestDiceInterface(unittest.TestCase):
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.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')
@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')
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']
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')
@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(1, 'test')
dice._make_nvt_eq(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 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']
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')
@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')
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']
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')
@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')
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']
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)
@mock.patch("builtins.open", new_callable=mock.mock_open)
def test_make_potentials(self, mock_open):
example_atom = Atom(
lbl=1,
@@ -479,10 +581,10 @@ class TestDiceInterface(unittest.TestCase):
sig=1.0,
)
main_molecule = Molecule('main_molecule')
main_molecule = Molecule("main_molecule")
main_molecule.add_atom(example_atom)
secondary_molecule = Molecule('secondary_molecule')
secondary_molecule = Molecule("secondary_molecule")
secondary_molecule.add_atom(example_atom)
system = System()
@@ -492,49 +594,68 @@ class TestDiceInterface(unittest.TestCase):
dice = DiceInterface()
dice.configure(self.config, system)
dice._make_potentials('test')
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']
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')
@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')
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.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')
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.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')
dice.run_dice_file(1, 1, "test")
if __name__ == '__main__':
if __name__ == "__main__":
unittest.main()

42
tests/shared/interface/test_gaussian_interface.py
View File

@@ -1,16 +1,14 @@
from diceplayer.shared.interface.gaussian_interface import GaussianInterface
from diceplayer import logger
from diceplayer.shared.config.player_config import PlayerConfig
from diceplayer.shared.environment.system import System
from diceplayer import logger
from diceplayer.shared.interface.gaussian_interface import GaussianInterface
from tests.mocks.mock_inputs import get_config_example
import yaml
import io
from unittest import mock
import unittest
from unittest import mock
class TestGaussianInterface(unittest.TestCase):
@@ -18,7 +16,7 @@ class TestGaussianInterface(unittest.TestCase):
logger.set_logger(stream=io.StringIO())
config = yaml.load(get_config_example(), Loader=yaml.Loader)
self.config = PlayerConfig.from_dict(config['diceplayer'])
self.config = PlayerConfig.from_dict(config["diceplayer"])
def test_class_instantiation(self):
gaussian_interface = GaussianInterface()
@@ -45,11 +43,11 @@ class TestGaussianInterface(unittest.TestCase):
gaussian_interface.reset()
self.assertFalse(hasattr(gaussian_interface, 'step'))
self.assertFalse(hasattr(gaussian_interface, 'system'))
self.assertFalse(hasattr(gaussian_interface, "step"))
self.assertFalse(hasattr(gaussian_interface, "system"))
@mock.patch('diceplayer.shared.interface.gaussian_interface.Path.mkdir')
@mock.patch('diceplayer.shared.interface.gaussian_interface.Path.exists')
@mock.patch("diceplayer.shared.interface.gaussian_interface.Path.mkdir")
@mock.patch("diceplayer.shared.interface.gaussian_interface.Path.exists")
def test_make_qm_dir(self, mock_exists, mock_mkdir):
mock_exists.return_value = False
@@ -61,8 +59,8 @@ class TestGaussianInterface(unittest.TestCase):
mock_exists.assert_called_once()
mock_mkdir.assert_called_once()
@mock.patch('diceplayer.shared.interface.gaussian_interface.shutil.copy')
@mock.patch('diceplayer.shared.interface.gaussian_interface.Path.exists')
@mock.patch("diceplayer.shared.interface.gaussian_interface.shutil.copy")
@mock.patch("diceplayer.shared.interface.gaussian_interface.Path.exists")
def test_copy_chk_file_from_previous_step(self, mock_exists, mock_copy):
gaussian_interface = GaussianInterface()
gaussian_interface.configure(self.config, System())
@@ -74,9 +72,11 @@ class TestGaussianInterface(unittest.TestCase):
self.assertTrue(mock_exists.called)
self.assertTrue(mock_copy.called)
@mock.patch('diceplayer.shared.interface.gaussian_interface.shutil.copy')
@mock.patch('diceplayer.shared.interface.gaussian_interface.Path.exists')
def test_copy_chk_file_from_previous_step_no_previous_step(self, mock_exists, mock_copy):
@mock.patch("diceplayer.shared.interface.gaussian_interface.shutil.copy")
@mock.patch("diceplayer.shared.interface.gaussian_interface.Path.exists")
def test_copy_chk_file_from_previous_step_no_previous_step(
self, mock_exists, mock_copy
):
gaussian_interface = GaussianInterface()
gaussian_interface.configure(self.config, System())
@@ -85,9 +85,11 @@ class TestGaussianInterface(unittest.TestCase):
with self.assertRaises(FileNotFoundError):
gaussian_interface._copy_chk_file_from_previous_step(2)
@mock.patch('diceplayer.shared.interface.gaussian_interface.shutil.copy')
@mock.patch('diceplayer.shared.interface.gaussian_interface.Path.exists')
def test_copy_chk_file_from_previous_step_current_exists(self, mock_exists, mock_copy):
@mock.patch("diceplayer.shared.interface.gaussian_interface.shutil.copy")
@mock.patch("diceplayer.shared.interface.gaussian_interface.Path.exists")
def test_copy_chk_file_from_previous_step_current_exists(
self, mock_exists, mock_copy
):
gaussian_interface = GaussianInterface()
gaussian_interface.configure(self.config, System())
@@ -109,5 +111,5 @@ class TestGaussianInterface(unittest.TestCase):
# gaussian_interface._copy_chk_file_from_previous_step.assert_called_once_with(2)
if __name__ == '__main__':
if __name__ == "__main__":
unittest.main()

83
tests/shared/utils/test_logger.py
View File

@@ -1,10 +1,9 @@
from diceplayer.shared.utils.logger import Logger, valid_logger
import logging
import io
from unittest import mock
import logging
import unittest
from unittest import mock
class TestValidateLogger(unittest.TestCase):
@@ -32,102 +31,102 @@ class TestValidateLogger(unittest.TestCase):
class TestLogger(unittest.TestCase):
def test_class_instantiation(self):
logger = Logger('test')
logger = Logger("test")
self.assertIsInstance(logger, Logger)
@mock.patch('builtins.open', mock.mock_open())
@mock.patch("builtins.open", mock.mock_open())
def test_set_logger_to_file(self):
logger = Logger('test')
logger = Logger("test")
logger.set_logger(stream=io.StringIO())
self.assertIsNotNone(logger._logger)
self.assertEqual(logger._logger.name, 'test')
self.assertEqual(logger._logger.name, "test")
def test_set_logger_to_stream(self):
logger = Logger('test')
logger = Logger("test")
logger.set_logger(stream=io.StringIO())
self.assertIsNotNone(logger._logger)
self.assertEqual(logger._logger.name, 'test')
self.assertEqual(logger._logger.name, "test")
@mock.patch('builtins.open', mock.mock_open())
@mock.patch('diceplayer.shared.utils.logger.Path.exists')
@mock.patch('diceplayer.shared.utils.logger.Path.rename')
@mock.patch("builtins.open", mock.mock_open())
@mock.patch("diceplayer.shared.utils.logger.Path.exists")
@mock.patch("diceplayer.shared.utils.logger.Path.rename")
def test_set_logger_if_file_exists(self, mock_rename, mock_exists):
logger = Logger('test')
logger = Logger("test")
mock_exists.return_value = True
logger.set_logger()
self.assertTrue(mock_rename.called)
self.assertIsNotNone(logger._logger)
self.assertEqual(logger._logger.name, 'test')
self.assertEqual(logger._logger.name, "test")
@mock.patch('builtins.open', mock.mock_open())
@mock.patch('diceplayer.shared.utils.logger.Path.exists')
@mock.patch('diceplayer.shared.utils.logger.Path.rename')
@mock.patch("builtins.open", mock.mock_open())
@mock.patch("diceplayer.shared.utils.logger.Path.exists")
@mock.patch("diceplayer.shared.utils.logger.Path.rename")
def test_set_logger_if_file_not_exists(self, mock_rename, mock_exists):
logger = Logger('test')
logger = Logger("test")
mock_exists.return_value = False
logger.set_logger()
self.assertFalse(mock_rename.called)
self.assertIsNotNone(logger._logger)
self.assertEqual(logger._logger.name, 'test')
self.assertEqual(logger._logger.name, "test")
@mock.patch('builtins.open', mock.mock_open())
@mock.patch("builtins.open", mock.mock_open())
def test_close(self):
logger = Logger('test')
logger = Logger("test")
logger.set_logger()
logger.close()
self.assertEqual(len(logger._logger.handlers), 0)
@mock.patch('builtins.open', mock.mock_open())
@mock.patch("builtins.open", mock.mock_open())
def test_info(self):
logger = Logger('test')
logger = Logger("test")
logger.set_logger(stream=io.StringIO())
with self.assertLogs(level='INFO') as cm:
logger.info('test')
with self.assertLogs(level="INFO") as cm:
logger.info("test")
self.assertEqual(cm.output, ['INFO:test:test'])
self.assertEqual(cm.output, ["INFO:test:test"])
@mock.patch('builtins.open', mock.mock_open())
@mock.patch("builtins.open", mock.mock_open())
def test_debug(self):
logger = Logger('test')
logger = Logger("test")
logger.set_logger(stream=io.StringIO(), level=logging.DEBUG)
with self.assertLogs(level='DEBUG') as cm:
logger.debug('test')
with self.assertLogs(level="DEBUG") as cm:
logger.debug("test")
self.assertEqual(cm.output, ['DEBUG:test:test'])
self.assertEqual(cm.output, ["DEBUG:test:test"])
@mock.patch('builtins.open', mock.mock_open())
@mock.patch("builtins.open", mock.mock_open())
def test_warning(self):
logger = Logger('test')
logger = Logger("test")
logger.set_logger(stream=io.StringIO())
with self.assertLogs(level='WARNING') as cm:
logger.warning('test')
with self.assertLogs(level="WARNING") as cm:
logger.warning("test")
self.assertEqual(cm.output, ['WARNING:test:test'])
self.assertEqual(cm.output, ["WARNING:test:test"])
@mock.patch('builtins.open', mock.mock_open())
@mock.patch("builtins.open", mock.mock_open())
def test_error(self):
logger = Logger('test')
logger = Logger("test")
logger.set_logger(stream=io.StringIO())
with self.assertLogs(level='ERROR') as cm:
logger.error('test')
with self.assertLogs(level="ERROR") as cm:
logger.error("test")
self.assertEqual(cm.output, ['ERROR:test:test'])
self.assertEqual(cm.output, ["ERROR:test:test"])
if __name__ == '__main__':
if __name__ == "__main__":
unittest.main()

230
tests/test_player.py
View File

@@ -1,12 +1,10 @@
from diceplayer.player import Player
from diceplayer import logger
import io
from diceplayer.player import Player
from tests.mocks.mock_inputs import mock_open
from unittest import mock
import io
import unittest
from unittest import mock
class TestPlayer(unittest.TestCase):
@@ -59,36 +57,36 @@ class TestPlayer(unittest.TestCase):
def test_print_keywords(self, mock_date_func, mock_sys):
player = Player("control.test.yml")
mock_sys.version = 'TEST'
mock_date_func.return_value = '00 Test 0000 at 00:00:00'
mock_sys.version = "TEST"
mock_date_func.return_value = "00 Test 0000 at 00:00:00"
with self.assertLogs() as cm:
player.print_keywords()
expected_output = [
'INFO:diceplayer:##########################################################################################\n############# Welcome to DICEPLAYER version 1.0 #############\n##########################################################################################\n',
'INFO:diceplayer:Your python version is TEST\n',
'INFO:diceplayer:Program started on 00 Test 0000 at 00:00:00\n',
'INFO:diceplayer:Environment variables:',
'INFO:diceplayer:OMP_STACKSIZE = Not set\n',
'INFO:diceplayer:------------------------------------------------------------------------------------------\n DICE variables being used in this run:\n------------------------------------------------------------------------------------------\n',
'INFO:diceplayer:dens = 0.75',
'INFO:diceplayer:isave = 1000',
'INFO:diceplayer:ljname = phb.ljc',
'INFO:diceplayer:nmol = [ 1 50 ]',
'INFO:diceplayer:nstep = [ 2000 3000 4000 ]',
'INFO:diceplayer:outname = phb',
'INFO:diceplayer:press = 1.0',
'INFO:diceplayer:progname = ~/.local/bin/dice',
'INFO:diceplayer:randominit = first',
'INFO:diceplayer:temp = 300.0',
'INFO:diceplayer:------------------------------------------------------------------------------------------\n GAUSSIAN variables being used in this run:\n------------------------------------------------------------------------------------------\n',
'INFO:diceplayer:chg_tol = 0.01',
'INFO:diceplayer:keywords = freq',
'INFO:diceplayer:level = MP2/aug-cc-pVDZ',
'INFO:diceplayer:pop = chelpg',
'INFO:diceplayer:qmprog = g16',
'INFO:diceplayer:\n'
"INFO:diceplayer:##########################################################################################\n############# Welcome to DICEPLAYER version 1.0 #############\n##########################################################################################\n",
"INFO:diceplayer:Your python version is TEST\n",
"INFO:diceplayer:Program started on 00 Test 0000 at 00:00:00\n",
"INFO:diceplayer:Environment variables:",
"INFO:diceplayer:OMP_STACKSIZE = Not set\n",
"INFO:diceplayer:------------------------------------------------------------------------------------------\n DICE variables being used in this run:\n------------------------------------------------------------------------------------------\n",
"INFO:diceplayer:dens = 0.75",
"INFO:diceplayer:isave = 1000",
"INFO:diceplayer:ljname = phb.ljc",
"INFO:diceplayer:nmol = [ 1 50 ]",
"INFO:diceplayer:nstep = [ 2000 3000 4000 ]",
"INFO:diceplayer:outname = phb",
"INFO:diceplayer:press = 1.0",
"INFO:diceplayer:progname = ~/.local/bin/dice",
"INFO:diceplayer:randominit = first",
"INFO:diceplayer:temp = 300.0",
"INFO:diceplayer:------------------------------------------------------------------------------------------\n GAUSSIAN variables being used in this run:\n------------------------------------------------------------------------------------------\n",
"INFO:diceplayer:chg_tol = 0.01",
"INFO:diceplayer:keywords = freq",
"INFO:diceplayer:level = MP2/aug-cc-pVDZ",
"INFO:diceplayer:pop = chelpg",
"INFO:diceplayer:qmprog = g16",
"INFO:diceplayer:\n",
]
self.assertEqual(cm.output, expected_output)
@@ -99,12 +97,18 @@ class TestPlayer(unittest.TestCase):
molecule_type=0,
molecule_site=0,
atom_dict={
"lbl": 0, "na": 1, "rx": 1.0, "ry": 1.0, "rz": 1.0, "chg": 1.0, "eps": 1.0
}
"lbl": 0,
"na": 1,
"rx": 1.0,
"ry": 1.0,
"rz": 1.0,
"chg": 1.0,
"eps": 1.0,
},
)
self.assertEqual(
str(context.exception),
"Invalid number of fields for site 1 for molecule type 1."
"Invalid number of fields for site 1 for molecule type 1.",
)
with self.assertRaises(ValueError) as context:
@@ -112,12 +116,18 @@ class TestPlayer(unittest.TestCase):
molecule_type=0,
molecule_site=0,
atom_dict={
"lbl": '', "na": 1, "rx": 1.0, "ry": 1.0, "rz": 1.0, "chg": 1.0, "eps": 1.0, "sig": 1.0
}
"lbl": "",
"na": 1,
"rx": 1.0,
"ry": 1.0,
"rz": 1.0,
"chg": 1.0,
"eps": 1.0,
"sig": 1.0,
},
)
self.assertEqual(
str(context.exception),
"Invalid lbl fields for site 1 for molecule type 1."
str(context.exception), "Invalid lbl fields for site 1 for molecule type 1."
)
with self.assertRaises(ValueError) as context:
@@ -125,12 +135,18 @@ class TestPlayer(unittest.TestCase):
molecule_type=0,
molecule_site=0,
atom_dict={
"lbl": 1.0, "na": '', "rx": 1.0, "ry": 1.0, "rz": 1.0, "chg": 1.0, "eps": 1.0, "sig": 1.0
}
"lbl": 1.0,
"na": "",
"rx": 1.0,
"ry": 1.0,
"rz": 1.0,
"chg": 1.0,
"eps": 1.0,
"sig": 1.0,
},
)
self.assertEqual(
str(context.exception),
"Invalid na fields for site 1 for molecule type 1."
str(context.exception), "Invalid na fields for site 1 for molecule type 1."
)
with self.assertRaises(ValueError) as context:
@@ -138,12 +154,19 @@ class TestPlayer(unittest.TestCase):
molecule_type=0,
molecule_site=0,
atom_dict={
"lbl": 1.0, "na": 1, "rx": '', "ry": 1.0, "rz": 1.0, "chg": 1.0, "eps": 1.0, "sig": 1.0
}
"lbl": 1.0,
"na": 1,
"rx": "",
"ry": 1.0,
"rz": 1.0,
"chg": 1.0,
"eps": 1.0,
"sig": 1.0,
},
)
self.assertEqual(
str(context.exception),
"Invalid rx fields for site 1 for molecule type 1. Value must be a float."
"Invalid rx fields for site 1 for molecule type 1. Value must be a float.",
)
with self.assertRaises(ValueError) as context:
@@ -151,12 +174,19 @@ class TestPlayer(unittest.TestCase):
molecule_type=0,
molecule_site=0,
atom_dict={
"lbl": 1.0, "na": 1, "rx": 1.0, "ry": '', "rz": 1.0, "chg": 1.0, "eps": 1.0, "sig": 1.0
}
"lbl": 1.0,
"na": 1,
"rx": 1.0,
"ry": "",
"rz": 1.0,
"chg": 1.0,
"eps": 1.0,
"sig": 1.0,
},
)
self.assertEqual(
str(context.exception),
"Invalid ry fields for site 1 for molecule type 1. Value must be a float."
"Invalid ry fields for site 1 for molecule type 1. Value must be a float.",
)
with self.assertRaises(ValueError) as context:
@@ -164,12 +194,19 @@ class TestPlayer(unittest.TestCase):
molecule_type=0,
molecule_site=0,
atom_dict={
"lbl": 1.0, "na": 1, "rx": 1.0, "ry": 1.0, "rz": '', "chg": 1.0, "eps": 1.0, "sig": 1.0
}
"lbl": 1.0,
"na": 1,
"rx": 1.0,
"ry": 1.0,
"rz": "",
"chg": 1.0,
"eps": 1.0,
"sig": 1.0,
},
)
self.assertEqual(
str(context.exception),
"Invalid rz fields for site 1 for molecule type 1. Value must be a float."
"Invalid rz fields for site 1 for molecule type 1. Value must be a float.",
)
with self.assertRaises(ValueError) as context:
@@ -177,12 +214,19 @@ class TestPlayer(unittest.TestCase):
molecule_type=0,
molecule_site=0,
atom_dict={
"lbl": 1.0, "na": 1, "rx": 1.0, "ry": 1.0, "rz": 1.0, "chg": '', "eps": 1.0, "sig": 1.0
}
"lbl": 1.0,
"na": 1,
"rx": 1.0,
"ry": 1.0,
"rz": 1.0,
"chg": "",
"eps": 1.0,
"sig": 1.0,
},
)
self.assertEqual(
str(context.exception),
"Invalid chg fields for site 1 for molecule type 1. Value must be a float."
"Invalid chg fields for site 1 for molecule type 1. Value must be a float.",
)
with self.assertRaises(ValueError) as context:
@@ -190,12 +234,19 @@ class TestPlayer(unittest.TestCase):
molecule_type=0,
molecule_site=0,
atom_dict={
"lbl": 1.0, "na": 1, "rx": 1.0, "ry": 1.0, "rz": 1.0, "chg": 1.0, "eps": '', "sig": 1.0
}
"lbl": 1.0,
"na": 1,
"rx": 1.0,
"ry": 1.0,
"rz": 1.0,
"chg": 1.0,
"eps": "",
"sig": 1.0,
},
)
self.assertEqual(
str(context.exception),
"Invalid eps fields for site 1 for molecule type 1. Value must be a float."
"Invalid eps fields for site 1 for molecule type 1. Value must be a float.",
)
with self.assertRaises(ValueError) as context:
@@ -203,12 +254,19 @@ class TestPlayer(unittest.TestCase):
molecule_type=0,
molecule_site=0,
atom_dict={
"lbl": 1.0, "na": 1, "rx": 1.0, "ry": 1.0, "rz": 1.0, "chg": 1.0, "eps": 1.0, "sig": ''
}
"lbl": 1.0,
"na": 1,
"rx": 1.0,
"ry": 1.0,
"rz": 1.0,
"chg": 1.0,
"eps": 1.0,
"sig": "",
},
)
self.assertEqual(
str(context.exception),
"Invalid sig fields for site 1 for molecule type 1. Value must be a float."
"Invalid sig fields for site 1 for molecule type 1. Value must be a float.",
)
@mock.patch("builtins.open", mock_open)
@@ -234,10 +292,7 @@ class TestPlayer(unittest.TestCase):
with self.assertRaises(RuntimeError) as context:
player.read_potentials()
self.assertEqual(
str(context.exception),
"Potential file phb.ljc not found."
)
self.assertEqual(str(context.exception), "Potential file phb.ljc not found.")
# Enabling file found for next tests
mock_path_exists.return_value = True
@@ -249,7 +304,7 @@ class TestPlayer(unittest.TestCase):
self.assertEqual(
str(context.exception),
"Error: expected a '*' or a '+' sign in 1st line of file phb.error.combrule.ljc"
"Error: expected a '*' or a '+' sign in 1st line of file phb.error.combrule.ljc",
)
# Testing ntypes error
@@ -259,7 +314,7 @@ class TestPlayer(unittest.TestCase):
self.assertEqual(
str(context.exception),
"Error: expected an integer in the 2nd line of file phb.error.ntypes.ljc"
"Error: expected an integer in the 2nd line of file phb.error.ntypes.ljc",
)
# Testing ntypes error on config
@@ -270,7 +325,7 @@ class TestPlayer(unittest.TestCase):
self.assertEqual(
str(context.exception),
"Error: number of molecule types in file phb.error.ntypes.config.ljc "
"must match that of 'nmol' keyword in config file"
"must match that of 'nmol' keyword in config file",
)
# Testing nsite error
@@ -280,7 +335,7 @@ class TestPlayer(unittest.TestCase):
self.assertEqual(
str(context.exception),
"Error: expected nsites to be an integer for molecule type 1"
"Error: expected nsites to be an integer for molecule type 1",
)
# Testing molname error
@@ -290,7 +345,7 @@ class TestPlayer(unittest.TestCase):
self.assertEqual(
str(context.exception),
"Error: expected nsites and molname for the molecule type 1"
"Error: expected nsites and molname for the molecule type 1",
)
@mock.patch("builtins.open", mock_open)
@@ -299,31 +354,28 @@ class TestPlayer(unittest.TestCase):
player = Player("control.test.yml")
player.read_potentials()
with self.assertLogs(level='INFO') as context:
with self.assertLogs(level="INFO") as context:
player.print_potentials()
expected_output = [
'INFO:diceplayer:==========================================================================================\n Potential parameters from file phb.ljc:\n------------------------------------------------------------------------------------------\n',
'INFO:diceplayer:Combination rule: *',
'INFO:diceplayer:Types of molecules: 2\n',
'INFO:diceplayer:1 atoms in molecule type 1:',
'INFO:diceplayer:---------------------------------------------------------------------------------',
'INFO:diceplayer:Lbl AN X Y Z Charge Epsilon Sigma Mass',
'INFO:diceplayer:---------------------------------------------------------------------------------',
'INFO:diceplayer:1 1 0.00000 0.00000 0.00000 0.000000 0.00000 0.0000 1.0079',
'INFO:diceplayer:\n',
'INFO:diceplayer:1 atoms in molecule type 2:',
'INFO:diceplayer:---------------------------------------------------------------------------------',
'INFO:diceplayer:Lbl AN X Y Z Charge Epsilon Sigma Mass',
'INFO:diceplayer:---------------------------------------------------------------------------------',
'INFO:diceplayer:1 1 0.00000 0.00000 0.00000 0.000000 0.00000 0.0000 1.0079',
'INFO:diceplayer:\n'
"INFO:diceplayer:==========================================================================================\n Potential parameters from file phb.ljc:\n------------------------------------------------------------------------------------------\n",
"INFO:diceplayer:Combination rule: *",
"INFO:diceplayer:Types of molecules: 2\n",
"INFO:diceplayer:1 atoms in molecule type 1:",
"INFO:diceplayer:---------------------------------------------------------------------------------",
"INFO:diceplayer:Lbl AN X Y Z Charge Epsilon Sigma Mass",
"INFO:diceplayer:---------------------------------------------------------------------------------",
"INFO:diceplayer:1 1 0.00000 0.00000 0.00000 0.000000 0.00000 0.0000 1.0079",
"INFO:diceplayer:\n",
"INFO:diceplayer:1 atoms in molecule type 2:",
"INFO:diceplayer:---------------------------------------------------------------------------------",
"INFO:diceplayer:Lbl AN X Y Z Charge Epsilon Sigma Mass",
"INFO:diceplayer:---------------------------------------------------------------------------------",
"INFO:diceplayer:1 1 0.00000 0.00000 0.00000 0.000000 0.00000 0.0000 1.0079",
"INFO:diceplayer:\n",
]
self.assertEqual(
context.output,
expected_output
)
self.assertEqual(context.output, expected_output)
@mock.patch("builtins.open", mock_open)
def test_dice_start(self):
@@ -336,5 +388,5 @@ class TestPlayer(unittest.TestCase):
player.dice_interface.start.assert_called_once()
if __name__ == '__main__':
if __name__ == "__main__":
unittest.main()