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add unit test for yaml style thermo output and updated logfile class

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This commit is contained in:
Axel Kohlmeyer
2022-04-07 02:05:47 -04:00
parent 601bdadf44
commit 98b908387f
5 changed files with 243 additions and 6 deletions
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22
unittest/python/python-formats.py
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@ -7,6 +7,7 @@ EXAMPLES_DIR=os.path.abspath(os.path.join(__file__, '..', '..', '..', 'examples'
DEFAULT_STYLE_EXAMPLE_LOG="melt/log.8Apr21.melt.g++.1"
MULTI_STYLE_EXAMPLE_LOG="peptide/log.27Nov18.peptide.g++.1"
AVG_CHUNK_FILE="VISCOSITY/profile.13Oct16.nemd.2d.g++.1"
YAML_STYLE_EXAMPLE_LOG="yaml/log.7Apr22.yaml.g++.1"
class Logfiles(unittest.TestCase):
def testLogFileNotFound(self):
@ -58,6 +59,27 @@ class Logfiles(unittest.TestCase):
self.assertEqual(run0["Step"], list(range(0,350, 50)))
def testYamlLogFile(self):
log = LogFile(os.path.join(EXAMPLES_DIR, YAML_STYLE_EXAMPLE_LOG))
self.assertEqual(len(log.runs), 2)
run = log.runs[0]
self.assertEqual(len(run.keys()), 12)
self.assertIn("Step", run)
self.assertIn("Temp", run)
self.assertIn("E_vdwl", run)
self.assertIn("E_coul", run)
self.assertIn("E_bond", run)
self.assertIn("E_angle", run)
self.assertIn("Press", run)
self.assertEqual(len(run["Step"]), 11)
self.assertEqual(len(run["Temp"]), 11)
self.assertEqual(len(run["E_vdwl"]), 11)
self.assertEqual(len(run["E_coul"]), 11)
self.assertEqual(len(run["E_bond"]), 11)
self.assertEqual(len(run["E_angle"]), 11)
self.assertEqual(len(run["Press"]), 11)
self.assertEqual(log.runs[0]["Step"], [0, 10, 20, 30, 40, 50, 60, 70, 80, 90, 100])
class AvgChunkFiles(unittest.TestCase):
def testAvgChunkFileNotFound(self):