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

Implementation of Logger and Finishes DiceInterface Tests

Browse Source
This commit is contained in:
Vitor Hideyoshi
2023-04-27 03:48:23 -03:00
parent 420b36b872
commit f1deff4786
8 changed files with 517 additions and 26 deletions
Download Patch File Download Diff File Expand all files Collapse all files

373
tests/shared/interface/test_dice_interface.py
View File

@@ -1,5 +1,6 @@
from diceplayer.shared.interface.dice_interface import DiceInterface
from diceplayer.shared.environment.molecule import Molecule
from diceplayer.shared.environment.atom import Atom
from diceplayer.shared.config.step_dto import StepDTO
import io
@@ -563,7 +564,25 @@ class TestDiceInterface(unittest.TestCase):
with self.assertRaises(FileNotFoundError):
dice._run_dice(1, 1)
def test_make_init_file(self):
@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)
dice = DiceInterface(
{
'ljname': 'test',
@@ -581,19 +600,359 @@ class TestDiceInterface(unittest.TestCase):
simulation_dir='test',
altsteps=1,
molecule=[
main_molecule,
secondary_molecule,
],
nmol=[
len(main_molecule.atom),
len(secondary_molecule.atom),
],
nmol=[],
)
)
last_xyz_file = io.StringIO()
last_xyz_file.writelines([
'TEST',
'TEST',
'TEST',
'TEST',
' 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)
dice = DiceInterface(
{
'ljname': 'test',
'outname': 'test',
'ncores': 1,
'dens': 1.0,
'nmol': [1],
'nstep': [1, 1],
}
)
dice.configure(
StepDTO(
ncores=1,
nprocs=1,
simulation_dir='test',
altsteps=1,
molecule=[
main_molecule,
secondary_molecule,
],
nmol=[
len(main_molecule.atom),
len(secondary_molecule.atom),
],
)
)
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, 3.3472359000000003)
@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(
{
'ljname': 'test',
'outname': 'test',
'ncores': 1,
'dens': 1.0,
'nmol': [1],
'nstep': [1, 1],
}
)
dice.configure(
StepDTO(
ncores=1,
nprocs=1,
simulation_dir='test',
altsteps=1,
molecule=[],
nmol=[],
)
)
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 = 1\n', 'ljname = test\n', 'outname = test\n', 'nmol = 1\n', 'dens = 1.0\n', 'temp = 300.0\n', 'init = yes\n', 'nstep = 1\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(
{
'ljname': 'test',
'outname': 'test',
'ncores': 1,
'dens': 1.0,
'nmol': [1],
'nstep': [1, 1],
}
)
dice.configure(
StepDTO(
ncores=1,
nprocs=1,
simulation_dir='test',
altsteps=1,
molecule=[],
nmol=[],
)
)
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 = 1\n', 'ljname = test\n', 'outname = test\n', 'nmol = 1\n', 'dens = 1.0\n', 'temp = 300.0\n', 'init = no\n', 'nstep = 1\n', 'vstep = 0\n', 'mstop = 1\n', 'accum = no\n', 'iprint = 1\n', 'isave = 1000\n', 'irdf = 10\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(
{
'ljname': 'test',
'outname': 'test',
'ncores': 1,
'dens': 1.0,
'nmol': [1],
'nstep': [1, 1, 1],
}
)
dice.configure(
StepDTO(
ncores=1,
nprocs=1,
simulation_dir='test',
altsteps=1,
molecule=[],
nmol=[],
)
)
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 = 1\n', 'ljname = test\n', 'outname = test\n', 'nmol = 1\n', 'press = 1.0\n', 'temp = 300.0\n', 'init = no\n', 'vstep = 0\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(
{
'ljname': 'test',
'outname': 'test',
'ncores': 1,
'dens': 1.0,
'nmol': [1],
'nstep': [1, 1, 1],
}
)
dice.configure(
StepDTO(
ncores=1,
nprocs=1,
simulation_dir='test',
altsteps=1,
molecule=[],
nmol=[],
)
)
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 = 1\n', 'ljname = test\n', 'outname = test\n', 'nmol = 1\n', 'press = 1.0\n', 'temp = 300.0\n', 'nstep = 5\n', 'vstep = 0\n', 'init = no\n', 'mstop = 1\n', 'accum = no\n', 'iprint = 1\n', 'isave = 1000\n', 'irdf = 10\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)
dice = DiceInterface(
{
'ljname': 'test',
'outname': 'test',
'ncores': 1,
'dens': 1.0,
'nmol': [1],
'nstep': [1, 1],
}
)
dice.configure(
StepDTO(
ncores=1,
nprocs=1,
simulation_dir='test',
altsteps=1,
molecule=[
main_molecule,
secondary_molecule,
],
nmol=[
len(main_molecule.atom),
len(secondary_molecule.atom),
],
)
)
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(
{
'ljname': 'test',
'outname': 'test',
'ncores': 1,
'dens': 1.0,
'nmol': [1],
'nstep': [1, 1],
}
)
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(
{
'ljname': 'test',
'outname': 'test',
'ncores': 1,
'dens': 1.0,
'nmol': [1],
'nstep': [1, 1],
}
)
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(
{
'ljname': 'test',
'outname': 'test',
'ncores': 1,
'dens': 1.0,
'nmol': [1],
'nstep': [1, 1],
}
)
with self.assertRaises(RuntimeError):
dice.run_dice_file(1, 1, 'test')
if __name__ == '__main__':