Use Atomic Simulation Environment (ase) to write out lammps atom data

ltm-erlangen / deal.ii-qc

quasi-continuum approach implemented using deal.II library

GNU Lesser General Public License v2.1

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Use Atomic Simulation Environment (ase) to write out lammps atom data #310

Closed bodduv closed 4 years ago

bodduv commented 4 years ago

Atomic Simulation Environment (ase) contains Python modules for setting up, manipulating, running, visualizing and analyzing atomistic simulations. Numerous calculators such as LAMMPS, GROMACS, Quantum ESPRESSO, etc can be attached to ase.

Atom data required by deal.II-qc can be generated by python scripts in ulitities/ase folder.