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Adds Extra Parameter to Logs and Updates Version Variable

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This commit is contained in:
Vitor Hideyoshi
2024-07-24 00:47:58 -03:00
parent 95a88ccc34
commit 2192bac293
9 changed files with 427 additions and 433 deletions
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115
tests/shared/utils/test_log.py
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@@ -1,12 +1,11 @@
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.system.atom import Atom
from crystalpol.shared.system.crystal import Crystal
from crystalpol.shared.system.molecule import Molecule
from crystalpol.shared.utils.log import Log
from io import StringIO
import logging
from io import StringIO
from unittest import TestCase, mock
@@ -16,53 +15,50 @@ class TestLog(TestCase):
self.log_stream = StringIO()
logging.basicConfig(
stream=self.log_stream,
format='%(message)s',
level=logging.INFO
stream=self.log_stream, format="%(message)s", level=logging.INFO
)
self.logger = logging.getLogger()
def tearDown(self):
logging.getLogger().removeHandler(
logging.getLogger().handlers[0]
)
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')
@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'
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)
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',
'\tcharge_tolerance = 0.02\n',
'\tsimulation_dir = simfiles\n',
'\tmult = [0, 1]\n',
'------------------------------------------------------------------------------------------\n',
' RUN Results: \n',
'------------------------------------------------------------------------------------------\n', '\n'
"##########################################################################################\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",
"\tcharge_tolerance = 0.02\n",
"\tsimulation_dir = simfiles\n",
"\tmult = [0, 1]\n",
"------------------------------------------------------------------------------------------\n",
" RUN Results: \n",
"------------------------------------------------------------------------------------------\n",
"\n",
]
self.log_stream.seek(0)
@@ -71,17 +67,24 @@ class TestLog(TestCase):
def test_make_run(self):
Log.make_run(1, 0.000000, [], self.create_crystal(), logger=self.logger)
Log.make_run(
1, 0.00001, 0.000001, [], 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'
"cycle: 1\n",
"\n",
"Max charge diff: 0.00001\n",
"Min 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)
@@ -90,21 +93,13 @@ class TestLog(TestCase):
@staticmethod
def create_crystal():
crystal_structure = [
['H ']
]
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
)
Atom(na=1, rx=0.000000, ry=0.000000, rz=0.000000, chg=0.000000)
)
crystal.add_cell([molecule])