Implements Additional Logs and class Player Tests

control.example.yml

@@ -6,8 +6,8 @@ diceplayer:
     qmprog: 'g16'
     lps: no
     ghosts: no
-
     altsteps: 20000
+
 dice:
     nmol: [1, 50]
     dens: 0.75

diceplayer/player.py

@@ -9,7 +9,7 @@ from diceplayer.shared.environment.system import System
 from diceplayer.shared.config.step_dto import StepDTO
 from diceplayer.shared.config.dice_dto import DiceDTO
 from diceplayer.shared.environment.atom import Atom
-from diceplayer.shared.utils.ptable import atommass
+from diceplayer import logger
 
 from dataclasses import fields
 from pathlib import Path
@@ -24,13 +24,6 @@ ENV = ["OMP_STACKSIZE"]
 
 
 class Player:
-    __slots__ = [
-        'config',
-        'system',
-        'dice',
-        'gaussian',
-    ]
-
     def __init__(self, infile: str):
         config_data = self.read_keywords(infile)
 
@@ -43,16 +36,16 @@ class Player:
         self.gaussian = GaussianInterface(config_data.get("gaussian"))
         self.dice = DiceInterface(config_data.get("dice"))
 
-    def start(self):
+    def start(self, initial_cycle: int = 1):
         self.print_keywords()
 
         self.create_simulation_dir()
 
         self.read_potentials()
-        # self.print_potentials()
+        self.print_potentials()
 
-        self.dice_start(1)
+        for cycle in range(initial_cycle, self.config.maxcyc + 1):
-        self.dice_start(2)
+            self.dice_start(cycle)
 
     def create_simulation_dir(self):
         simulation_dir_path = Path(self.config.simulation_dir)
@@ -61,12 +54,7 @@ class Player:
                 f"Error: a file or a directory {self.config.simulation_dir} already exists,"
                 f" move or delete the simfiles directory to continue."
             )
-        try:
         simulation_dir_path.mkdir()
-        except FileExistsError:
-            OSError(
-                f"Error: cannot make directory {self.config.simulation_dir}"
-            )
 
     def print_keywords(self) -> None:
 
@@ -75,38 +63,38 @@ class Player:
                 if getattr(config, key) is not None:
                     if isinstance(getattr(config, key), list):
                         string = " ".join(str(x) for x in getattr(config, key))
-                        logging.info(f"{key} = [ {string} ]")
+                        logger.info(f"{key} = [ {string} ]")
                     else:
-                        logging.info(f"{key} = {getattr(config, key)}")
+                        logger.info(f"{key} = {getattr(config, key)}")
 
-        logging.info(
+        logger.info(
             "##########################################################################################\n"
             "#############               Welcome to DICEPLAYER version 1.0                #############\n"
             "##########################################################################################\n"
             "\n"
         )
-        logging.info("Your python version is {}\n".format(sys.version))
+        logger.info("Your python version is {}\n".format(sys.version))
-        logging.info("\n")
+        logger.info("\n")
-        logging.info("Program started on {}\n".format(weekday_date_time()))
+        logger.info("Program started on {}\n".format(weekday_date_time()))
-        logging.info("\n")
+        logger.info("\n")
-        logging.info("Environment variables:\n")
+        logger.info("Environment variables:\n")
         for var in ENV:
-            logging.info(
+            logger.info(
                 "{} = {}\n".format(
                     var, (os.environ[var] if var in os.environ else "Not set")
                 )
             )
 
-        logging.info(
+        logger.info(
             "\n==========================================================================================\n"
             "                         CONTROL variables being used in this run:\n"
             "------------------------------------------------------------------------------------------\n"
             "\n"
         )
 
-        logging.info("\n")
+        logger.info("\n")
 
-        logging.info(
+        logger.info(
             "------------------------------------------------------------------------------------------\n"
             "                         DICE variables being used in this run:\n"
             "------------------------------------------------------------------------------------------\n"
@@ -115,9 +103,9 @@ class Player:
 
         log_keywords(self.dice.config, DiceDTO)
 
-        logging.info("\n")
+        logger.info("\n")
 
-        logging.info(
+        logger.info(
             "------------------------------------------------------------------------------------------\n"
             "                         GAUSSIAN variables being used in this run:\n"
             "------------------------------------------------------------------------------------------\n"
@@ -126,18 +114,19 @@ class Player:
 
         log_keywords(self.gaussian.config, GaussianDTO)
 
-        logging.info("\n")
+        logger.info("\n")
 
     def read_potentials(self):
-        try:
+        ljname_path = Path(self.dice.config.ljname)
+        if ljname_path.exists():
             with open(self.dice.config.ljname) as file:
-                ljdata = file.readlines()
+                ljc_data = file.readlines()
-        except FileNotFoundError:
+        else:
             raise RuntimeError(
                 f"Potential file {self.dice.config.ljname} not found."
             )
 
-        combrule = ljdata.pop(0).split()[0]
+        combrule = ljc_data.pop(0).split()[0]
         if combrule not in ("*", "+"):
             sys.exit(
                 "Error: expected a '*' or a '+' sign in 1st line of file {}".format(
@@ -146,7 +135,7 @@ class Player:
             )
         self.dice.config.combrule = combrule
 
-        ntypes = ljdata.pop(0).split()[0]
+        ntypes = ljc_data.pop(0).split()[0]
         if not ntypes.isdigit():
             sys.exit(
                 "Error: expected an integer in the 2nd line of file {}".format(
@@ -157,22 +146,22 @@ class Player:
 
         if ntypes != len(self.dice.config.nmol):
             sys.exit(
-                f"Error: number of molecule types in file {self.dice.config.ljname}"
+                f"Error: number of molecule types in file {self.dice.config.ljname} "
                 f"must match that of 'nmol' keyword in config file"
             )
 
         for i in range(ntypes):
 
-            nsites, molname = ljdata.pop(0).split()[:2]
+            try:
+                nsites, molname = ljc_data.pop(0).split()[:2]
+            except ValueError:
+                raise ValueError(
+                    f"Error: expected nsites and molname for the molecule type {i+1}"
+                )
 
             if not nsites.isdigit():
                 raise ValueError(
-                    f"Error: expected nsites to be an integer for molecule type {i}"
+                    f"Error: expected nsites to be an integer for molecule type {i+1}"
-                )
-
-            if molname is None:
-                raise ValueError(
-                    f"Error: expected molecule name for molecule type {i}"
                 )
 
             nsites = int(nsites)
@@ -182,12 +171,68 @@ class Player:
             for j in range(nsites):
                 new_atom = dict(zip(
                     atom_fields,
-                    ljdata.pop(0).split()
+                    ljc_data.pop(0).split()
                 ))
                 self.system.molecule[i].add_atom(
                     Atom(**self.validate_atom_dict(i, j, new_atom))
                 )
 
+    def print_potentials(self) -> None:
+
+        formatstr = "{:<3d} {:>3d}  {:>10.5f} {:>10.5f} {:>10.5f}  {:>10.6f} {:>9.5f} {:>7.4f} {:>9.4f}"
+        logger.info(
+            "==========================================================================================\n"
+        )
+        logger.info(
+            f"                    Potential parameters from file {self.dice.config.ljname}:"
+        )
+        logger.info(
+            "------------------------------------------------------------------------------------------"
+            "\n"
+        )
+
+        logger.info(f"Combination rule: {self.dice.config.combrule}")
+        logger.info(
+            f"Types of molecules: {len(self.system.molecule)}\n"
+        )
+
+        i = 0
+        for mol in self.system.molecule:
+            i += 1
+            logger.info(
+                "{} atoms in molecule type {}:".format(len(mol.atom), i)
+            )
+            logger.info(
+                "---------------------------------------------------------------------------------"
+            )
+            logger.info(
+                "Lbl  AN       X          Y          Z         Charge    Epsilon   Sigma     Mass"
+            )
+            logger.info(
+                "---------------------------------------------------------------------------------"
+            )
+
+            for atom in mol.atom:
+                logger.info(
+                    formatstr.format(
+                        atom.lbl,
+                        atom.na,
+                        atom.rx,
+                        atom.ry,
+                        atom.rz,
+                        atom.chg,
+                        atom.eps,
+                        atom.sig,
+                        atom.mass,
+                    )
+                )
+
+            logger.info("\n")
+
+        logger.info(
+            "=========================================================================================="
+        )
+
     def dice_start(self, cycle: int):
         self.dice.configure(
             StepDTO(
@@ -204,8 +249,8 @@ class Player:
 
         self.dice.reset()
 
-    def gaussian_start(self):
+    def gaussian_start(self, cycle: int):
-        self.gaussian.start()
+        self.gaussian.start(cycle)
 
     @staticmethod
     def validate_atom_dict(molecule_type, molecule_site, atom_dict: dict) -> dict:
@@ -219,63 +264,63 @@ class Player:
 
         try:
             atom_dict['lbl'] = int(atom_dict['lbl'])
-        except ValueError:
+        except Exception:
             raise ValueError(
                 f'Invalid lbl fields for site {molecule_site} for molecule type {molecule_type}.'
             )
 
         try:
             atom_dict['na'] = int(atom_dict['na'])
-        except ValueError:
+        except Exception:
             raise ValueError(
                 f'Invalid na fields for site {molecule_site} for molecule type {molecule_type}.'
             )
 
         try:
             atom_dict['rx'] = float(atom_dict['rx'])
-        except ValueError:
+        except Exception:
             raise ValueError(
-                f'Invalid rx fields for site {molecule_site} for molecule type {molecule_type}.'
+                f'Invalid rx fields for site {molecule_site} for molecule type {molecule_type}. '
                 f'Value must be a float.'
             )
 
         try:
             atom_dict['ry'] = float(atom_dict['ry'])
-        except ValueError:
+        except Exception:
             raise ValueError(
-                f'Invalid ry fields for site {molecule_site} for molecule type {molecule_type}.'
+                f'Invalid ry fields for site {molecule_site} for molecule type {molecule_type}. '
                 f'Value must be a float.'
             )
 
         try:
-            atom_dict['rz'] = float(atom_dict['rx'])
+            atom_dict['rz'] = float(atom_dict['rz'])
-        except ValueError:
+        except Exception:
             raise ValueError(
-                f'Invalid rz fields for site {molecule_site} for molecule type {molecule_type}.'
+                f'Invalid rz fields for site {molecule_site} for molecule type {molecule_type}. '
                 f'Value must be a float.'
             )
 
         try:
             atom_dict['chg'] = float(atom_dict['chg'])
-        except ValueError:
+        except Exception:
             raise ValueError(
-                f'Invalid chg fields for site {molecule_site} for molecule type {molecule_type}.'
+                f'Invalid chg fields for site {molecule_site} for molecule type {molecule_type}. '
                 f'Value must be a float.'
             )
 
         try:
             atom_dict['eps'] = float(atom_dict['eps'])
-        except ValueError:
+        except Exception:
             raise ValueError(
-                f'Invalid eps fields for site {molecule_site} for molecule type {molecule_type}.'
+                f'Invalid eps fields for site {molecule_site} for molecule type {molecule_type}. '
                 f'Value must be a float.'
             )
 
         try:
             atom_dict['sig'] = float(atom_dict['sig'])
-        except ValueError:
+        except Exception:
             raise ValueError(
-                f'Invalid sig fields for site {molecule_site} for molecule type {molecule_type}.'
+                f'Invalid sig fields for site {molecule_site} for molecule type {molecule_type}. '
                 f'Value must be a float.'
             )
 

diceplayer/shared/interface/dice_interface.py

@@ -3,6 +3,7 @@ from __future__ import annotations
 from diceplayer.shared.config.dice_dto import DiceDTO
 from diceplayer.shared.config.step_dto import StepDTO
 from diceplayer.shared.interface import Interface
+from diceplayer import logger
 
 from multiprocessing import Process, connection
 from setproctitle import setproctitle
@@ -15,7 +16,6 @@ import time
 import sys
 import os
 
-
 DICE_END_FLAG: Final[str] = "End of simulation"
 DICE_FLAG_LINE: Final[int] = -2
 UMAANG3_TO_GCM3: Final[float] = 1.6605
@@ -41,8 +41,9 @@ class DiceInterface(Interface):
         procs = []
         sentinels = []
 
-        for proc in range(1, self.step.nprocs + 1):
+        logger.info(f"---------------------- DICE - CYCLE {cycle} --------------------------\n")
 
+        for proc in range(1, self.step.nprocs + 1):
             p = Process(target=self._simulation_process, args=(cycle, proc))
             p.start()
 
@@ -61,6 +62,8 @@ class DiceInterface(Interface):
                         p.terminate()
                     sys.exit(status)
 
+        logger.info("\n")
+
     def reset(self):
         del self.step
 
@@ -132,6 +135,11 @@ class DiceInterface(Interface):
             f"step{cycle:02d}",
             f"p{proc:02d}"
         )
+
+        logger.info(
+            f"Simulation process {str(proc_dir)} initiated with pid {os.getpid()}"
+        )
+
         os.chdir(proc_dir)
 
         if not (self.config.randominit == 'first' and cycle > 1):
@@ -385,3 +393,5 @@ class DiceInterface(Interface):
             flag = outfile.readlines()[DICE_FLAG_LINE].strip()
             if flag != DICE_END_FLAG:
                 raise RuntimeError(f"Dice process step{cycle:02d}-p{proc:02d} did not exit properly")
+
+        logger.info(f"Dice {file_name} - step{cycle:02d}-p{proc:02d} exited properly")

diceplayer/shared/interface/gaussian_interface.py

@@ -14,7 +14,7 @@ class GaussianInterface(Interface):
     def configure(self):
         pass
 
-    def start(self):
+    def start(self, cycle: int):
         pass
 
     def reset(self):

diceplayer/shared/utils/logger.py

@@ -24,15 +24,17 @@ class Logger:
         if self._logger is None:
             self._logger = logging.getLogger(logger_name)
 
-    def set_logger(self, outfile='run.log', level=logging.INFO):
+    def set_logger(self, outfile='run.log', level=logging.INFO, stream=None):
-        self.outfile = Path(outfile)
+        outfile_path = None
-        if self.outfile.exists():
+        if outfile is not None and stream is None:
-            self.outfile.rename(str(self.outfile) + ".backup")
+            outfile_path = Path(outfile)
+            if outfile_path.exists():
+                outfile_path.rename(str(outfile_path) + ".backup")
 
         if level is not None:
             self._logger.setLevel(level)
 
-        self._create_handlers()
+        self._create_handlers(outfile_path, stream)
 
         self._was_set = True
 
@@ -52,10 +54,12 @@ class Logger:
     def error(self, message):
         self._logger.error(message)
 
-    def _create_handlers(self):
+    def _create_handlers(self, outfile_path: Path, stream):
         handlers = []
-        if self.outfile is not None:
+        if outfile_path is not None:
-            handlers.append(logging.FileHandler(self.outfile, mode='a+'))
+            handlers.append(logging.FileHandler(outfile_path, mode='a+'))
+        elif stream is not None:
+            handlers.append(logging.StreamHandler(stream))
         else:
             handlers.append(logging.StreamHandler())
 

tests/shared/interface/test_dice_interface.py

@@ -2,6 +2,7 @@ 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
+from diceplayer import logger
 
 import io
 
@@ -12,6 +13,9 @@ import unittest
 
 
 class TestDiceInterface(unittest.TestCase):
+    def setUp(self):
+        logger.set_logger(stream=io.StringIO())
+
     def test_class_instantiation(self):
         dice = DiceInterface(
             {

tests/shared/utils/test_logger.py

@@ -1,6 +1,7 @@
 from diceplayer.shared.utils.logger import Logger, valid_logger
 
 import logging
+import io
 
 from unittest import mock
 import unittest
@@ -35,6 +36,23 @@ class TestLogger(unittest.TestCase):
 
         self.assertIsInstance(logger, Logger)
 
+    @mock.patch('builtins.open', mock.mock_open())
+    def test_set_logger_to_file(self):
+        logger = Logger('test')
+
+        logger.set_logger(stream=io.StringIO())
+
+        self.assertIsNotNone(logger._logger)
+        self.assertEqual(logger._logger.name, 'test')
+
+    def test_set_logger_to_stream(self):
+        logger = Logger('test')
+
+        logger.set_logger(stream=io.StringIO())
+
+        self.assertIsNotNone(logger._logger)
+        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')
@@ -64,6 +82,7 @@ class TestLogger(unittest.TestCase):
     @mock.patch('builtins.open', mock.mock_open())
     def test_close(self):
         logger = Logger('test')
+
         logger.set_logger()
         logger.close()
 
@@ -72,7 +91,7 @@ class TestLogger(unittest.TestCase):
     @mock.patch('builtins.open', mock.mock_open())
     def test_info(self):
         logger = Logger('test')
-        logger.set_logger()
+        logger.set_logger(stream=io.StringIO())
 
         with self.assertLogs(level='INFO') as cm:
             logger.info('test')
@@ -82,7 +101,7 @@ class TestLogger(unittest.TestCase):
     @mock.patch('builtins.open', mock.mock_open())
     def test_debug(self):
         logger = Logger('test')
-        logger.set_logger(level=logging.DEBUG)
+        logger.set_logger(stream=io.StringIO(), level=logging.DEBUG)
 
         with self.assertLogs(level='DEBUG') as cm:
             logger.debug('test')
@@ -92,7 +111,7 @@ class TestLogger(unittest.TestCase):
     @mock.patch('builtins.open', mock.mock_open())
     def test_warning(self):
         logger = Logger('test')
-        logger.set_logger()
+        logger.set_logger(stream=io.StringIO())
 
         with self.assertLogs(level='WARNING') as cm:
             logger.warning('test')
@@ -102,7 +121,7 @@ class TestLogger(unittest.TestCase):
     @mock.patch('builtins.open', mock.mock_open())
     def test_error(self):
         logger = Logger('test')
-        logger.set_logger()
+        logger.set_logger(stream=io.StringIO())
 
         with self.assertLogs(level='ERROR') as cm:
             logger.error('test')

tests/test_player.py

@@ -0,0 +1,424 @@
+from diceplayer.player import Player
+from diceplayer import logger
+
+import io
+
+from unittest import mock
+import unittest
+
+
+def get_config_example():
+    return """
+diceplayer:
+    maxcyc: 3
+    opt: no
+    ncores: 4
+    nprocs: 4
+    qmprog: 'g16'
+    lps: no
+    ghosts: no
+    altsteps: 20000
+
+dice:
+    nmol: [1, 50]
+    dens: 0.75
+    nstep: [2000, 3000, 4000]
+    isave: 1000
+    outname: 'phb'
+    progname: '~/.local/bin/dice'
+    ljname: 'phb.ljc'
+    randominit: 'first'
+
+gaussian:
+    qmprog: 'g16'
+    level: 'MP2/aug-cc-pVDZ'
+    keywords: 'freq'
+"""
+
+
+def get_potentials_exemple():
+    return """\
+*
+2
+1 TEST
+ 1   1   0.000000   0.000000   0.000000   0.000000  0.0000  0.0000
+1 PLACEHOLDER
+ 1   1   0.000000   0.000000   0.000000   0.000000  0.0000  0.0000
+"""
+
+
+def get_potentials_error_combrule():
+    return """\
+.
+2
+1 TEST
+ 1   1   0.000000   0.000000   0.000000   0.000000  0.0000  0.0000
+1 PLACEHOLDER
+ 1   1   0.000000   0.000000   0.000000   0.000000  0.0000  0.0000
+"""
+
+
+def get_potentials_error_ntypes():
+    return """\
+*
+a
+1 TEST
+ 1   1   0.000000   0.000000   0.000000   0.000000  0.0000  0.0000
+1 PLACEHOLDER
+ 1   1   0.000000   0.000000   0.000000   0.000000  0.0000  0.0000
+"""
+
+
+def get_potentials_error_ntypes_config():
+    return """\
+*
+3
+1 TEST
+ 1   1   0.000000   0.000000   0.000000   0.000000  0.0000  0.0000
+1 PLACEHOLDER
+ 1   1   0.000000   0.000000   0.000000   0.000000  0.0000  0.0000
+"""
+
+
+def get_potentials_error_nsites():
+    return """\
+*
+2
+. TEST
+ 1   1   0.000000   0.000000   0.000000   0.000000  0.0000  0.0000
+1 PLACEHOLDER
+ 1   1   0.000000   0.000000   0.000000   0.000000  0.0000  0.0000
+"""
+
+
+def get_potentials_error_molname():
+    return """\
+*
+2
+1
+ 1   1   0.000000   0.000000   0.000000   0.000000  0.0000  0.0000
+1 PLACEHOLDER
+ 1   1   0.000000   0.000000   0.000000   0.000000  0.0000  0.0000
+"""
+
+
+def mock_open(file, *args, **kwargs):
+    values = {
+        "control.test.yml": get_config_example(),
+        "phb.ljc": get_potentials_exemple(),
+        "phb.error.combrule.ljc": get_potentials_error_combrule(),
+        "phb.error.ntypes.ljc": get_potentials_error_ntypes(),
+        "phb.error.ntypes.config.ljc": get_potentials_error_ntypes_config(),
+        "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()
+
+
+class TestPlayer(unittest.TestCase):
+    def setUp(self):
+        logger.set_logger(stream=io.StringIO())
+
+    @mock.patch("builtins.open", mock_open)
+    def test_class_instantiation(self):
+        # This file does not exist and it will be mocked
+        player = Player("control.test.yml")
+
+        self.assertIsInstance(player, Player)
+
+    @mock.patch("builtins.open", mock_open)
+    def test_start(self):
+        player = Player("control.test.yml")
+
+        player.print_keywords = mock.MagicMock()
+        player.create_simulation_dir = mock.MagicMock()
+        player.read_potentials = mock.MagicMock()
+        player.print_potentials = mock.MagicMock()
+        player.dice_start = mock.MagicMock()
+
+        player.start(1)
+
+        self.assertTrue(player.print_keywords.called)
+        self.assertTrue(player.create_simulation_dir.called)
+        self.assertTrue(player.read_potentials.called)
+        self.assertTrue(player.print_potentials.called)
+        self.assertEqual(player.dice_start.call_count, 3)
+
+    @mock.patch("builtins.open", mock_open)
+    @mock.patch("diceplayer.player.Path")
+    def test_create_simulation_dir_if_already_exists(self, mock_path):
+        player = Player("control.test.yml")
+        mock_path.return_value.exists.return_value = True
+
+        with self.assertRaises(FileExistsError):
+            player.create_simulation_dir()
+
+        self.assertTrue(mock_path.called)
+
+    @mock.patch("builtins.open", mock_open)
+    @mock.patch("diceplayer.player.Path")
+    def test_create_simulation_dir_if_not_exists(self, mock_path):
+        player = Player("control.test.yml")
+        mock_path.return_value.exists.return_value = False
+
+        player.create_simulation_dir()
+
+        self.assertTrue(mock_path.called)
+
+    @mock.patch("diceplayer.player.sys")
+    @mock.patch("diceplayer.player.weekday_date_time")
+    @mock.patch("builtins.open", mock_open)
+    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'
+
+        with self.assertLogs() as cm:
+            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']
+
+        self.assertEqual(cm.output, expected_output)
+
+    def test_validate_atom_dict(self):
+        with self.assertRaises(ValueError) as context:
+            Player.validate_atom_dict(
+                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
+                }
+            )
+        self.assertEqual(
+            str(context.exception),
+            "Invalid number of fields for site 1 for molecule type 1."
+        )
+
+        with self.assertRaises(ValueError) as context:
+            Player.validate_atom_dict(
+                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
+                }
+            )
+        self.assertEqual(
+            str(context.exception),
+            "Invalid lbl fields for site 1 for molecule type 1."
+        )
+
+        with self.assertRaises(ValueError) as context:
+            Player.validate_atom_dict(
+                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
+                }
+            )
+        self.assertEqual(
+            str(context.exception),
+            "Invalid na fields for site 1 for molecule type 1."
+        )
+
+        with self.assertRaises(ValueError) as context:
+            Player.validate_atom_dict(
+                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
+                }
+            )
+        self.assertEqual(
+            str(context.exception),
+            "Invalid rx fields for site 1 for molecule type 1. Value must be a float."
+        )
+
+        with self.assertRaises(ValueError) as context:
+            Player.validate_atom_dict(
+                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
+                }
+            )
+        self.assertEqual(
+            str(context.exception),
+            "Invalid ry fields for site 1 for molecule type 1. Value must be a float."
+        )
+
+        with self.assertRaises(ValueError) as context:
+            Player.validate_atom_dict(
+                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
+                }
+            )
+        self.assertEqual(
+            str(context.exception),
+            "Invalid rz fields for site 1 for molecule type 1. Value must be a float."
+        )
+
+        with self.assertRaises(ValueError) as context:
+            Player.validate_atom_dict(
+                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
+                }
+            )
+        self.assertEqual(
+            str(context.exception),
+            "Invalid chg fields for site 1 for molecule type 1. Value must be a float."
+        )
+
+        with self.assertRaises(ValueError) as context:
+            Player.validate_atom_dict(
+                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
+                }
+            )
+        self.assertEqual(
+            str(context.exception),
+            "Invalid eps fields for site 1 for molecule type 1. Value must be a float."
+        )
+
+        with self.assertRaises(ValueError) as context:
+            Player.validate_atom_dict(
+                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": ''
+                }
+            )
+        self.assertEqual(
+            str(context.exception),
+            "Invalid sig fields for site 1 for molecule type 1. Value must be a float."
+        )
+
+    @mock.patch("builtins.open", mock_open)
+    @mock.patch("diceplayer.player.Path.exists", return_value=True)
+    def test_read_potentials(self, mock_path_exists):
+        player = Player("control.test.yml")
+
+        player.read_potentials()
+
+        self.assertEqual(player.system.molecule[0].molname, "TEST")
+        self.assertEqual(len(player.system.molecule[0].atom), 1)
+
+        self.assertEqual(player.system.molecule[1].molname, "PLACEHOLDER")
+        self.assertEqual(len(player.system.molecule[1].atom), 1)
+
+    @mock.patch("builtins.open", mock_open)
+    @mock.patch("diceplayer.player.Path.exists")
+    def test_read_potentials_error(self, mock_path_exists):
+        player = Player("control.test.yml")
+
+        # Testing file not found error
+        mock_path_exists.return_value = False
+        with self.assertRaises(RuntimeError) as context:
+            player.read_potentials()
+
+        self.assertEqual(
+            str(context.exception),
+            "Potential file phb.ljc not found."
+        )
+
+        # Enabling file found for next tests
+        mock_path_exists.return_value = True
+
+        # Testing combrule error
+        with self.assertRaises(SystemExit) as context:
+            player.dice.config.ljname = "phb.error.combrule.ljc"
+            player.read_potentials()
+
+        self.assertEqual(
+            str(context.exception),
+            "Error: expected a '*' or a '+' sign in 1st line of file phb.error.combrule.ljc"
+        )
+
+        # Testing ntypes error
+        with self.assertRaises(SystemExit) as context:
+            player.dice.config.ljname = "phb.error.ntypes.ljc"
+            player.read_potentials()
+
+        self.assertEqual(
+            str(context.exception),
+            "Error: expected an integer in the 2nd line of file phb.error.ntypes.ljc"
+        )
+
+        # Testing ntypes error on config
+        with self.assertRaises(SystemExit) as context:
+            player.dice.config.ljname = "phb.error.ntypes.config.ljc"
+            player.read_potentials()
+
+        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"
+        )
+
+        # Testing nsite error
+        with self.assertRaises(ValueError) as context:
+            player.dice.config.ljname = "phb.error.nsites.ljc"
+            player.read_potentials()
+
+        self.assertEqual(
+            str(context.exception),
+            "Error: expected nsites to be an integer for molecule type 1"
+        )
+
+        # Testing molname error
+        with self.assertRaises(ValueError) as context:
+            player.dice.config.ljname = "phb.error.molname.ljc"
+            player.read_potentials()
+
+        self.assertEqual(
+            str(context.exception),
+            "Error: expected nsites and molname for the molecule type 1"
+        )
+
+    @mock.patch("builtins.open", mock_open)
+    @mock.patch("diceplayer.player.Path.exists", return_value=True)
+    def test_print_potentials(self, mock_path_exists):
+        player = Player("control.test.yml")
+        player.read_potentials()
+
+        with self.assertLogs(level='INFO') as context:
+            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: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:==========================================================================================']
+
+        self.assertEqual(
+            context.output,
+            expected_output
+        )
+
+    @mock.patch("builtins.open", mock_open)
+    def test_dice_start(self):
+        player = Player("control.test.yml")
+        player.dice = mock.MagicMock()
+        player.dice.start = mock.MagicMock()
+
+        player.dice_start(1)
+
+        player.dice.start.assert_called_once()
+
+    @mock.patch("builtins.open", mock_open)
+    def test_gaussian_start(self):
+        player = Player("control.test.yml")
+        player.gaussian = mock.MagicMock()
+        player.gaussian.start = mock.MagicMock()
+
+        player.gaussian_start(1)
+
+        player.gaussian.start.assert_called_once()
+
+
+
+if __name__ == '__main__':
+    unittest.main()