On 2020-06-05 23:34, mer...@debian.org wrote:
On 2020-06-05 13:07, Drew Parsons wrote:
* Package name : pymatgen
Version : 2020.4.29
Upstream Author : Shyue Ping Ong <on...@eng.ucsd.edu>
* URL : https://pymatgen.org/
* License : MIT
Programming Lang: Python
Description : Python Materials Genomics for materials analysis
Very 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