Implements Refactoring in Player Class and Initial Working Version
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@@ -3,119 +3,12 @@ from diceplayer import logger
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import io
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from tests.mocks.mock_inputs import mock_open
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from unittest import mock
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import unittest
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def get_config_example():
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return """
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diceplayer:
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maxcyc: 3
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opt: no
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ncores: 4
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nprocs: 4
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qmprog: 'g16'
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lps: no
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ghosts: no
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altsteps: 20000
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dice:
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nmol: [1, 50]
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dens: 0.75
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nstep: [2000, 3000, 4000]
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isave: 1000
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outname: 'phb'
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progname: '~/.local/bin/dice'
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ljname: 'phb.ljc'
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randominit: 'first'
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gaussian:
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qmprog: 'g16'
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level: 'MP2/aug-cc-pVDZ'
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keywords: 'freq'
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"""
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def get_potentials_exemple():
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return """\
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*
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2
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1 TEST
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1 1 0.000000 0.000000 0.000000 0.000000 0.0000 0.0000
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1 PLACEHOLDER
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1 1 0.000000 0.000000 0.000000 0.000000 0.0000 0.0000
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"""
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def get_potentials_error_combrule():
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return """\
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.
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2
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1 TEST
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1 1 0.000000 0.000000 0.000000 0.000000 0.0000 0.0000
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1 PLACEHOLDER
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1 1 0.000000 0.000000 0.000000 0.000000 0.0000 0.0000
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"""
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def get_potentials_error_ntypes():
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return """\
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*
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a
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1 TEST
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1 1 0.000000 0.000000 0.000000 0.000000 0.0000 0.0000
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1 PLACEHOLDER
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1 1 0.000000 0.000000 0.000000 0.000000 0.0000 0.0000
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"""
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def get_potentials_error_ntypes_config():
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return """\
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*
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3
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1 TEST
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1 1 0.000000 0.000000 0.000000 0.000000 0.0000 0.0000
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1 PLACEHOLDER
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1 1 0.000000 0.000000 0.000000 0.000000 0.0000 0.0000
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"""
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def get_potentials_error_nsites():
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return """\
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*
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2
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. TEST
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1 1 0.000000 0.000000 0.000000 0.000000 0.0000 0.0000
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1 PLACEHOLDER
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1 1 0.000000 0.000000 0.000000 0.000000 0.0000 0.0000
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"""
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def get_potentials_error_molname():
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return """\
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*
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2
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1
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1 1 0.000000 0.000000 0.000000 0.000000 0.0000 0.0000
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1 PLACEHOLDER
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1 1 0.000000 0.000000 0.000000 0.000000 0.0000 0.0000
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"""
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def mock_open(file, *args, **kwargs):
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values = {
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"control.test.yml": get_config_example(),
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"phb.ljc": get_potentials_exemple(),
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"phb.error.combrule.ljc": get_potentials_error_combrule(),
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"phb.error.ntypes.ljc": get_potentials_error_ntypes(),
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"phb.error.ntypes.config.ljc": get_potentials_error_ntypes_config(),
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"phb.error.nsites.ljc": get_potentials_error_nsites(),
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"phb.error.molname.ljc": get_potentials_error_molname(),
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}
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mock_file = mock.mock_open(read_data=values[file])
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return mock_file()
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class TestPlayer(unittest.TestCase):
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def setUp(self):
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logger.set_logger(stream=io.StringIO())
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@@ -131,19 +24,13 @@ class TestPlayer(unittest.TestCase):
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def test_start(self):
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player = Player("control.test.yml")
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player.print_keywords = mock.MagicMock()
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player.create_simulation_dir = mock.MagicMock()
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player.read_potentials = mock.MagicMock()
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player.print_potentials = mock.MagicMock()
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player.gaussian_start = mock.MagicMock()
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player.dice_start = mock.MagicMock()
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player.start(1)
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self.assertTrue(player.print_keywords.called)
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self.assertTrue(player.create_simulation_dir.called)
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self.assertTrue(player.read_potentials.called)
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self.assertTrue(player.print_potentials.called)
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self.assertEqual(player.dice_start.call_count, 3)
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self.assertEqual(player.gaussian_start.call_count, 3)
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@mock.patch("builtins.open", mock_open)
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@mock.patch("diceplayer.player.Path")
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@@ -178,7 +65,22 @@ class TestPlayer(unittest.TestCase):
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with self.assertLogs() as cm:
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player.print_keywords()
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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']
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expected_output = [
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'INFO:diceplayer:##########################################################################################\n############# Welcome to DICEPLAYER version 1.0 #############\n##########################################################################################\n\n',
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'INFO:diceplayer:Your python version is TEST\n', 'INFO:diceplayer:\n',
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'INFO:diceplayer:Program started on 00 Test 0000 at 00:00:00\n', 'INFO:diceplayer:\n',
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'INFO:diceplayer:Environment variables:\n', 'INFO:diceplayer:OMP_STACKSIZE = Not set\n',
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'INFO:diceplayer:\n==========================================================================================\n CONTROL variables being used in this run:\n------------------------------------------------------------------------------------------\n\n',
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'INFO:diceplayer:\n',
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'INFO:diceplayer:------------------------------------------------------------------------------------------\n DICE variables being used in this run:\n------------------------------------------------------------------------------------------\n\n',
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'INFO:diceplayer:dens = 0.75', 'INFO:diceplayer:isave = 1000', 'INFO:diceplayer:ljname = phb.ljc',
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'INFO:diceplayer:nmol = [ 1 50 ]', 'INFO:diceplayer:nstep = [ 2000 3000 4000 ]',
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'INFO:diceplayer:outname = phb', 'INFO:diceplayer:press = 1.0',
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'INFO:diceplayer:progname = ~/.local/bin/dice', 'INFO:diceplayer:randominit = first',
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'INFO:diceplayer:temp = 300.0', 'INFO:diceplayer:\n',
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'INFO:diceplayer:------------------------------------------------------------------------------------------\n GAUSSIAN variables being used in this run:\n------------------------------------------------------------------------------------------\n\n',
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'INFO:diceplayer:keywords = freq', 'INFO:diceplayer:level = MP2/aug-cc-pVDZ',
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'INFO:diceplayer:pop = chelpg', 'INFO:diceplayer:qmprog = g16', 'INFO:diceplayer:\n']
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self.assertEqual(cm.output, expected_output)
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@@ -333,7 +235,7 @@ class TestPlayer(unittest.TestCase):
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# Testing combrule error
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with self.assertRaises(SystemExit) as context:
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player.dice.config.ljname = "phb.error.combrule.ljc"
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player.config.dice.ljname = "phb.error.combrule.ljc"
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player.read_potentials()
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self.assertEqual(
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@@ -343,7 +245,7 @@ class TestPlayer(unittest.TestCase):
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# Testing ntypes error
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with self.assertRaises(SystemExit) as context:
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player.dice.config.ljname = "phb.error.ntypes.ljc"
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player.config.dice.ljname = "phb.error.ntypes.ljc"
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player.read_potentials()
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self.assertEqual(
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@@ -353,7 +255,7 @@ class TestPlayer(unittest.TestCase):
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# Testing ntypes error on config
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with self.assertRaises(SystemExit) as context:
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player.dice.config.ljname = "phb.error.ntypes.config.ljc"
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player.config.dice.ljname = "phb.error.ntypes.config.ljc"
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player.read_potentials()
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self.assertEqual(
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@@ -364,7 +266,7 @@ class TestPlayer(unittest.TestCase):
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# Testing nsite error
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with self.assertRaises(ValueError) as context:
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player.dice.config.ljname = "phb.error.nsites.ljc"
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player.config.dice.ljname = "phb.error.nsites.ljc"
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player.read_potentials()
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self.assertEqual(
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@@ -374,7 +276,7 @@ class TestPlayer(unittest.TestCase):
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# Testing molname error
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with self.assertRaises(ValueError) as context:
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player.dice.config.ljname = "phb.error.molname.ljc"
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player.config.dice.ljname = "phb.error.molname.ljc"
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player.read_potentials()
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self.assertEqual(
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@@ -391,7 +293,23 @@ class TestPlayer(unittest.TestCase):
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with self.assertLogs(level='INFO') as context:
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player.print_potentials()
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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: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:==========================================================================================']
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expected_output = [
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'INFO:diceplayer:==========================================================================================\n',
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'INFO:diceplayer: Potential parameters from file phb.ljc:',
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'INFO:diceplayer:------------------------------------------------------------------------------------------\n',
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'INFO:diceplayer:Combination rule: *', 'INFO:diceplayer:Types of molecules: 2\n',
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'INFO:diceplayer:1 atoms in molecule type 1:',
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'INFO:diceplayer:---------------------------------------------------------------------------------',
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'INFO:diceplayer:Lbl AN X Y Z Charge Epsilon Sigma Mass',
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'INFO:diceplayer:---------------------------------------------------------------------------------',
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'INFO:diceplayer:1 1 0.00000 0.00000 0.00000 0.000000 0.00000 0.0000 1.0079',
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'INFO:diceplayer:\n', 'INFO:diceplayer:1 atoms in molecule type 2:',
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'INFO:diceplayer:---------------------------------------------------------------------------------',
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'INFO:diceplayer:Lbl AN X Y Z Charge Epsilon Sigma Mass',
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'INFO:diceplayer:---------------------------------------------------------------------------------',
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'INFO:diceplayer:1 1 0.00000 0.00000 0.00000 0.000000 0.00000 0.0000 1.0079',
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'INFO:diceplayer:\n',
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'INFO:diceplayer:==========================================================================================']
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self.assertEqual(
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context.output,
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@@ -401,23 +319,22 @@ class TestPlayer(unittest.TestCase):
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@mock.patch("builtins.open", mock_open)
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def test_dice_start(self):
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player = Player("control.test.yml")
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player.dice = mock.MagicMock()
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player.dice.start = mock.MagicMock()
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player.dice_interface = mock.MagicMock()
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player.dice_interface.start = mock.MagicMock()
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player.dice_start(1)
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player.dice.start.assert_called_once()
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@mock.patch("builtins.open", mock_open)
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def test_gaussian_start(self):
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player = Player("control.test.yml")
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player.gaussian = mock.MagicMock()
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player.gaussian.start = mock.MagicMock()
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player.gaussian_start(1)
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player.gaussian.start.assert_called_once()
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player.dice_interface.start.assert_called_once()
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# @mock.patch("builtins.open", mock_open)
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# def test_gaussian_start(self):
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# player = Player("control.test.yml")
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# player.gaussian_interface = mock.MagicMock()
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# player.gaussian_interface.start = mock.MagicMock()
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#
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# player.gaussian_start(1)
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#
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# player.gaussian_interface.start.assert_called_once()
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if __name__ == '__main__':
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