On 2020-06-05 23:34, merkys@debian.org wrote:
On 2020-06-05 13:07, Drew Parsons wrote:* Package name : pymatgen Version : 2020.4.29 Upstream Author : Shyue Ping Ong <ongsp@eng.ucsd.edu> * URL : https://pymatgen.org/ * License : MIT Programming Lang: Python Description : Python Materials Genomics for materials analysisVery happy to see this ITP! Have you compiled a list of dependencies already?
Nope :) Just getting started. I want to fire up lammps. It seems it's a bit of an ordeal load up external atomic geometries into lammps. I packaged packmol which generates a pdb filling a box nicely with water molecules. But how to load that pdb into lammps? pymatgen seems to be the simplest tool for the job. lammps upstream hasn't kept pizza.py maintained, it doesn't work anymore (aka python2-only).
Feel free to get the dependencies in place if there are any! Drew