ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Update kim commands

Browse Source
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
Download Patch File Download Diff File Expand all files Collapse all files

6
python/examples/pylammps/elastic/elastic.py
View File

@ -6,7 +6,7 @@ def potential(lmp, args):
""" set up potential and minimization """
ff_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
lmp.neighbor(1.0, "nsq")
@ -36,7 +36,7 @@ def displace(lmp, args, idir):
# Reset box and simulation parameters
lmp.clear()
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.change_box("all triclinic")
potential(lmp, args)
@ -83,7 +83,7 @@ def displace(lmp, args, idir):
# Reset box and simulation parameters
lmp.clear()
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.change_box("all triclinic")
potential(lmp, args)