HideyoshiNakazone/DicePlayer
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Implements Saves for Last Successful Run

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This commit is contained in:
Vitor Hideyoshi
2023-06-05 19:01:36 -03:00
parent 33612f2d7b
commit d0be244d3c
7 changed files with 116 additions and 57 deletions
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6
tests/mocks/mock_inputs.py
View File

@@ -107,5 +107,7 @@ def mock_open(file, *args, **kwargs):
"phb.error.nsites.ljc": get_potentials_error_nsites(),
"phb.error.molname.ljc": get_potentials_error_molname(),
}
mock_file = mock.mock_open(read_data=values[file])
return mock_file()
if file in values:
return mock.mock_open(read_data=values[file])()
return mock.mock_open(read_data="")()

2
tests/shared/interface/test_dice_interface.py
View File

@@ -417,7 +417,7 @@ class TestDiceInterface(unittest.TestCase):
dice = DiceInterface()
dice.configure(self.config, System())
dice._make_nvt_eq('test')
dice._make_nvt_eq(1, 'test')
mock_handler = mock_open()
calls = mock_handler.write.call_args_list

55
tests/test_player.py
View File

@@ -27,7 +27,7 @@ class TestPlayer(unittest.TestCase):
player.gaussian_start = mock.MagicMock()
player.dice_start = mock.MagicMock()
player.start(1)
player.start()
self.assertEqual(player.dice_start.call_count, 3)
self.assertEqual(player.gaussian_start.call_count, 3)
@@ -66,21 +66,30 @@ class TestPlayer(unittest.TestCase):
player.print_keywords()
expected_output = [
'INFO:diceplayer:##########################################################################################\n############# Welcome to DICEPLAYER version 1.0 #############\n##########################################################################################\n\n',
'INFO:diceplayer:Your python version is TEST\n', 'INFO:diceplayer:\n',
'INFO:diceplayer:Program started on 00 Test 0000 at 00:00:00\n', 'INFO:diceplayer:\n',
'INFO:diceplayer:Environment variables:\n', 'INFO:diceplayer:OMP_STACKSIZE = Not set\n',
'INFO:diceplayer:\n==========================================================================================\n CONTROL variables being used in this run:\n------------------------------------------------------------------------------------------\n\n',
'INFO:diceplayer:\n',
'INFO:diceplayer:------------------------------------------------------------------------------------------\n DICE variables being used in this run:\n------------------------------------------------------------------------------------------\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',
'INFO:diceplayer:------------------------------------------------------------------------------------------\n GAUSSIAN variables being used in this run:\n------------------------------------------------------------------------------------------\n\n',
'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)
@@ -294,22 +303,22 @@ class TestPlayer(unittest.TestCase):
player.print_potentials()
expected_output = [
'INFO:diceplayer:==========================================================================================\n',
'INFO:diceplayer: Potential parameters from file phb.ljc:',
'INFO:diceplayer:------------------------------------------------------------------------------------------\n',
'INFO:diceplayer:Combination rule: *', 'INFO:diceplayer:Types of molecules: 2\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:\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:==========================================================================================']
'INFO:diceplayer:\n'
]
self.assertEqual(
context.output,