92 lines
3.2 KiB
Python
92 lines
3.2 KiB
Python
import os
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import unittest
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from lammps.formats import LogFile, AvgChunkFile
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EXAMPLES_DIR=os.path.abspath(os.path.join(__file__, '..', '..', '..', 'examples'))
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DEFAULT_STYLE_EXAMPLE_LOG="melt/log.27Nov18.melt.g++.1"
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MULTI_STYLE_EXAMPLE_LOG="USER/fep/CC-CO/fep10/log.lammps"
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AVG_CHUNK_FILE="VISCOSITY/profile.13Oct16.nemd.2d.g++.1"
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class Logfiles(unittest.TestCase):
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def testLogFileNotFound(self):
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with self.assertRaises(FileNotFoundError):
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LogFile('test.log')
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def testDefaultLogFile(self):
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log = LogFile(os.path.join(EXAMPLES_DIR, DEFAULT_STYLE_EXAMPLE_LOG))
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self.assertEqual(len(log.runs), 1)
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run = log.runs[0]
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self.assertEqual(len(run.keys()), 6)
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self.assertIn("Step", run)
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self.assertIn("Temp", run)
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self.assertIn("E_pair", run)
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self.assertIn("E_mol", run)
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self.assertIn("TotEng", run)
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self.assertIn("Press", run)
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self.assertEqual(len(run["Step"]), 6)
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self.assertEqual(len(run["Temp"]), 6)
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self.assertEqual(len(run["E_pair"]), 6)
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self.assertEqual(len(run["E_mol"]), 6)
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self.assertEqual(len(run["TotEng"]), 6)
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self.assertEqual(len(run["Press"]), 6)
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self.assertEqual(log.runs[0]["Step"], [0, 50, 100, 150, 200, 250])
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def testMultiLogFile(self):
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log = LogFile(os.path.join(EXAMPLES_DIR, MULTI_STYLE_EXAMPLE_LOG))
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self.assertEqual(len(log.runs), 2)
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run0 = log.runs[0]
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run1 = log.runs[1]
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self.assertEqual(len(run0.keys()), 15)
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self.assertIn("Step", run0)
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self.assertIn("CPU", run0)
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self.assertIn("TotEng", run0)
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self.assertIn("KinEng", run0)
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self.assertIn("Temp", run0)
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self.assertIn("PotEng", run0)
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self.assertIn("E_bond", run0)
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self.assertIn("E_angle", run0)
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self.assertIn("E_dihed", run0)
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self.assertIn("E_impro", run0)
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self.assertIn("E_vdwl", run0)
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self.assertIn("E_coul", run0)
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self.assertIn("E_long", run0)
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self.assertIn("Press", run0)
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self.assertIn("Volume", run0)
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for k in run0:
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self.assertEqual(len(run0[k]), 51)
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self.assertEqual(run0["Step"], list(range(0,255000, 5000)))
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class AvgChunkFiles(unittest.TestCase):
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def testAvgChunkFileNotFound(self):
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with self.assertRaises(FileNotFoundError):
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AvgChunkFile('test.log')
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def testRead(self):
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cfile = AvgChunkFile(os.path.join(EXAMPLES_DIR, AVG_CHUNK_FILE))
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self.assertEqual(cfile.fix_name, "4")
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self.assertEqual(cfile.group_name, "all")
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self.assertEqual(cfile.timesteps, list(range(10000, 110000, 5000)))
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ntimesteps = len(cfile.timesteps)
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nchunks = len(cfile.chunks)
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self.assertEqual(nchunks, 20)
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for i in range(1, nchunks+1):
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chunk = cfile.chunks[i-1];
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self.assertEqual(chunk['id'], i)
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self.assertEqual(len(chunk['coord']), ntimesteps)
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self.assertEqual(len(chunk['ncount']), ntimesteps)
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self.assertIn("vx", chunk)
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self.assertEqual(len(chunk['vx']), ntimesteps)
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self.assertEqual(len(chunk['coord'][0]), 1)
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if __name__ == "__main__":
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unittest.main()
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