Implements Better Tests and Logging

2023-03-01 02:49:28 -03:00
parent 32ca95086a
commit aea34bf214
17 changed files with 1147 additions and 72 deletions
--- a/tests/shared/utils/test_log.py
+++ b/tests/shared/utils/test_log.py
@@ -0,0 +1,111 @@
+from crystalpol.shared.system.molecule import Molecule
+from crystalpol.shared.system.crystal import Crystal
+from crystalpol.shared.system.atom import Atom
+from crystalpol.shared.config import Config
+from crystalpol.shared.utils.log import Log
+
+from io import StringIO
+import logging
+
+from unittest import TestCase, mock
+
+
+class TestLog(TestCase):
+
+    def setUp(self):
+
+        self.log_stream = StringIO()
+        logging.basicConfig(
+            stream=self.log_stream,
+            format='%(message)s',
+            level=logging.INFO
+        )
+        self.logger = logging.getLogger()
+
+    def tearDown(self):
+        logging.getLogger().removeHandler(
+            logging.getLogger().handlers[0]
+        )
+        del self.logger
+        del self.log_stream
+
+    @mock.patch('crystalpol.shared.utils.log.sys')
+    @mock.patch('crystalpol.shared.utils.log.weekday_date_time')
+    def test_make_header(self, weekday_date_time_mock, sys_mock):
+        weekday_date_time_mock.return_value = 'Test Day'
+        sys_mock.version = 'Test Version'
+
+        config = Config(
+            mem=1,
+            level="b3lyp/aug-cc-pVDZ",
+            n_atoms=10
+        )
+        Log.make_header('test', config.to_dict(), logger=self.logger)
+
+        expected_log_stream = [
+            '##########################################################################################\n',
+            '##############             Welcome to CRYSTALPOL version test             ##############\n',
+            '##########################################################################################\n', '\n',
+            'Your python version is Test Version\n', '\n',
+            'Program started on Test Day\n', '\n',
+            '------------------------------------------------------------------------------------------\n',
+            '                   CRYSTALPOL variables being used in this run:                           \n',
+            '------------------------------------------------------------------------------------------\n', '\n',
+            '\tmem = 1\n',
+            '\tlevel = b3lyp/aug-cc-pVDZ\n',
+            '\tn_atoms = 10\n',
+            '\tn_procs = 1\n',
+            '\tpop = chelpg\n',
+            '\tcomment = crystalpol\n',
+            '\tmult = [0, 1]\n',
+            '------------------------------------------------------------------------------------------\n',
+            '                                      RUN Results:                                       \n',
+            '------------------------------------------------------------------------------------------\n', '\n'
+        ]
+
+        self.log_stream.seek(0)
+
+        self.assertEqual(self.log_stream.readlines(), expected_log_stream)
+
+    def test_make_run(self):
+
+        Log.make_run(1, 0.000000, [], self.create_crystal(), logger=self.logger)
+
+        expected_log_stream = [
+            'cycle: 1\n', '\n',
+            'Max charge diff: 0.00000\n',
+            'Charge Diff: []\n', '\n',
+            '------------------------------------------------------------------------------------------\n',
+            '             S             rx             ry             rz             chg               \n',
+            '------------------------------------------------------------------------------------------\n',
+            '             H          0.000000       0.000000       0.000000       0.000000             \n', '\n',
+            '------------------------------------------------------------------------------------------\n', '\n'
+        ]
+
+        self.log_stream.seek(0)
+
+        self.assertEqual(self.log_stream.readlines(), expected_log_stream)
+
+    @staticmethod
+    def create_crystal():
+        crystal_structure = [
+            ['H ']
+        ]
+
+        crystal = Crystal(crystal_structure)
+
+        molecule = Molecule("TESTE")
+        molecule.add_atom(
+            Atom(
+                na=1,
+                rx=0.000000,
+                ry=0.000000,
+                rz=0.000000,
+                chg=0.000000
+            )
+        )
+
+        crystal.add_cell([molecule])
+        crystal.add_cell([molecule])
+
+        return crystal