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add support for extracting respa levels and timestep values

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This commit is contained in:
Axel Kohlmeyer
2021-03-25 11:22:22 -04:00
committed by Richard Berger
parent e0fdd2ad89
commit b8f02d759a
3 changed files with 30 additions and 1 deletions
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10
unittest/python/python-commands.py
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@ -274,6 +274,16 @@ create_atoms 1 single &
self.assertEqual(self.lmp.extract_global("subhi"), [1.0, 2.0, 3.0])
self.assertEqual(self.lmp.extract_global("periodicity"), [1,1,1])
# only valid for triclinic box
self.assertEqual(self.lmp.extract_global("respa_levels"), None)
self.assertEqual(self.lmp.extract_global("respa_dt"), None)
# set and initialize r-RESPA
self.lmp.command("run_style respa 3 5 2 pair 2 kspace 3")
self.lmp.command("mass * 1.0")
self.lmp.command("run 1 post no")
self.assertEqual(self.lmp.extract_global("ntimestep"), 1)
self.assertEqual(self.lmp.extract_global("respa_levels"), 3)
self.assertEqual(self.lmp.extract_global("respa_dt"), [0.0005, 0.0025, 0.005])
self.lmp.command("change_box all triclinic")
self.assertEqual(self.lmp.extract_global("sublo_lambda"), [0.0, 0.0, 0.0])
self.assertEqual(self.lmp.extract_global("subhi_lambda"), [1.0, 1.0, 1.0])