From 0382fc00c85a60d7c9404c974686a1ce5220bc9b Mon Sep 17 00:00:00 2001 From: Steven Ray Anaya Date: Fri, 13 May 2022 14:49:56 -0600 Subject: [PATCH] Update unified LJ pickle script --- examples/mliap/in.mliap.unified.lj.Ar | 2 +- examples/mliap/pickle_mliap_unified_lj_Ar.py | 4 +--- 2 files changed, 2 insertions(+), 4 deletions(-) diff --git a/examples/mliap/in.mliap.unified.lj.Ar b/examples/mliap/in.mliap.unified.lj.Ar index 35808ba8b9..72fe2f8523 100644 --- a/examples/mliap/in.mliap.unified.lj.Ar +++ b/examples/mliap/in.mliap.unified.lj.Ar @@ -12,7 +12,7 @@ mass 1 1.0 velocity all create 3.0 87287 loop geom pair_style mliap unified mliap_unified_lj_Ar.pkl -pair_coeff * * Ar 2.5 +pair_coeff * * Ar neighbor 0.3 bin neigh_modify every 1 delay 0 check no diff --git a/examples/mliap/pickle_mliap_unified_lj_Ar.py b/examples/mliap/pickle_mliap_unified_lj_Ar.py index b210cc478f..c7a16b44a7 100644 --- a/examples/mliap/pickle_mliap_unified_lj_Ar.py +++ b/examples/mliap/pickle_mliap_unified_lj_Ar.py @@ -1,4 +1,3 @@ -import pickle import lammps import lammps.mliap @@ -17,5 +16,4 @@ if __name__ == '__main__': unified.sigma = 1.0 unified.rcutfac = 1.25 - with open('mliap_unified_lj_Ar.pkl', 'wb') as fp: - pickle.dump(unified, fp) + unified.pickle('mliap_unified_lj_Ar.pkl')