From fbfe534c5cfefcdc76ced60464eb96c4f0b58c0b Mon Sep 17 00:00:00 2001 From: doublylinkedlist Date: Sat, 9 Sep 2023 02:45:52 -0500 Subject: [PATCH] Update write_lammps_data.py --- mofa/simulation/cif2lammps/write_lammps_data.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/mofa/simulation/cif2lammps/write_lammps_data.py b/mofa/simulation/cif2lammps/write_lammps_data.py index e4bd2256..c3f2f720 100644 --- a/mofa/simulation/cif2lammps/write_lammps_data.py +++ b/mofa/simulation/cif2lammps/write_lammps_data.py @@ -158,7 +158,7 @@ def lammps_inputs(args): mass = FF.atom_masses[fft] aty = FF.atom_types[fft] sym = FF.atom_element_symbols[fft] - data.write('{:>5} {:>10} # {:>1}'.format(aty, mass, sym)) + data.write('{:>5} {:>10} # {:>3}'.format(aty, mass, sym)) data.write('\n') data.write('\n') @@ -328,7 +328,7 @@ def lammps_inputs(args): data.write('Atoms\n') data.write('\n') total_charge = 0.0 - + print(system["names"]) for a in SG.nodes(data=True): atom_data = a[1]