Closed MBartkowiakSTFC closed 1 month ago
That sounds useful, we'll have to think a bit about the best way of implementing this.
Until then, there are a couple of workarounds:
--traj-file
in the CLI_final_file
attribute of the MD object will tell you the Path that will be used--file_prefix
, which removes the struct_name, ensemble etc. For example, --file-prefix example
will save the final file to example-T300.0-final.xyz
This last point is where the slight complication for a perfect solution comes in. We can (and may) remove the temperature in this case, but we also need to distinguish between -final
files if carrying out heating, which limits how much we can easily allow users to specify for these.
I would like to be able to specify the exact name of the file containing the final MD simulation frame.
At the moment the file name is generated automatically from struct_name, ensemble type and simulation parameters. Since I would like to use the last frame of one MD run as the starting point of another MD run, it would make it easier to write scripts and input files if I could fix the name of this output file to something arbitrary.