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Update unified LJ pickle script

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This commit is contained in:
Steven Ray Anaya
2022-05-13 14:49:56 -06:00
parent 99cd9d026b
commit 0382fc00c8
2 changed files with 2 additions and 4 deletions
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2
examples/mliap/in.mliap.unified.lj.Ar
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@ -12,7 +12,7 @@ mass 1 1.0
velocity all create 3.0 87287 loop geom velocity all create 3.0 87287 loop geom
pair_style mliap unified mliap_unified_lj_Ar.pkl pair_style mliap unified mliap_unified_lj_Ar.pkl
pair_coeff * * Ar 2.5 pair_coeff * * Ar
neighbor 0.3 bin neighbor 0.3 bin
neigh_modify every 1 delay 0 check no neigh_modify every 1 delay 0 check no

4
examples/mliap/pickle_mliap_unified_lj_Ar.py
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@ -1,4 +1,3 @@
import pickle
import lammps import lammps
import lammps.mliap import lammps.mliap
@ -17,5 +16,4 @@ if __name__ == '__main__':
unified.sigma = 1.0 unified.sigma = 1.0
unified.rcutfac = 1.25 unified.rcutfac = 1.25
with open('mliap_unified_lj_Ar.pkl', 'wb') as fp: unified.pickle('mliap_unified_lj_Ar.pkl')
pickle.dump(unified, fp)