The source project of this merge request has been removed.
ENH: added flexible command option to lammps input writer
Currently it's not possible to concatenate commands with the lammps writer as it uses a dictionary for the command. I have added a general commands option to the end of the script which allows for the creation of more complex commands for LAMMPS. For example concatenating:
run 100
minimize 0 0.1 1000 10000
run 100
It works by providing the lammps parameters as
parameters = {
"commands":["run 100",
"minimize 0 0.1 1000 10000",
"run 100"]
}
It's called after all of the other parameters have been fixed, but before adding the final run 0 command.