optimize the topology information calculation by changing nodes_iter2…

peteboyd / lammps_interface

automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs

MIT License

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optimize the topology information calculation by changing nodes_iter2… #27

Closed kylincaster closed 4 years ago

kylincaster commented 4 years ago

Dear pete, I optimized the way to do the calculation of compute_min_img_distances() and compute_init_typing(). The computational efficiency for later has been considerably improved.

Cheers, Kylin

ltalirz commented 4 years ago

Hey @peteboyd - would you mind checking out this PR?

peteboyd commented 4 years ago

Hey @ltalirz, I don't have a machine with LAMMPS on it right now, but it would be good to make sure the changes don't break a simulation. Otherwise, the PR creates the files and everything looks good. A little more verbose, but I think it's a good change.

ltalirz commented 4 years ago

Perhaps someone currently using it could confirm (@danieleongari do you know guys from the group who do?)