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Update kim commands

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This commit is contained in:
Richard Berger
2021-03-19 13:23:15 -04:00
parent ecbb75ff3c
commit 945ecd1f1c
1 changed files with 3 additions and 3 deletions
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6
python/examples/pylammps/elastic/elastic.py
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@ -6,7 +6,7 @@ def potential(lmp, args):
""" set up potential and minimization """ """ set up potential and minimization """
ff_string = ' ' ff_string = ' '
ff_string = ff_string.join(args.elements) # merge all element string to one string ff_string = ff_string.join(args.elements) # merge all element string to one string
lmp.kim_interactions(ff_string) lmp.kim("interactions", ff_string)
# Setup neighbor style # Setup neighbor style
lmp.neighbor(1.0, "nsq") lmp.neighbor(1.0, "nsq")
@ -36,7 +36,7 @@ def displace(lmp, args, idir):
# Reset box and simulation parameters # Reset box and simulation parameters
lmp.clear() lmp.clear()
lmp.box("tilt large") lmp.box("tilt large")
lmp.kim_init(args.kim_model, "metal", "unit_conversion_mode") lmp.kim("init", args.kim_model, "metal", "unit_conversion_mode")
lmp.read_restart("restart.equil") lmp.read_restart("restart.equil")
lmp.change_box("all triclinic") lmp.change_box("all triclinic")
potential(lmp, args) potential(lmp, args)
@ -83,7 +83,7 @@ def displace(lmp, args, idir):
# Reset box and simulation parameters # Reset box and simulation parameters
lmp.clear() lmp.clear()
lmp.box("tilt large") lmp.box("tilt large")
lmp.kim_init(args.kim_model, "metal", "unit_conversion_mode") lmp.kim("init", args.kim_model, "metal", "unit_conversion_mode")
lmp.read_restart("restart.equil") lmp.read_restart("restart.equil")
lmp.change_box("all triclinic") lmp.change_box("all triclinic")
potential(lmp, args) potential(lmp, args)