aiidaplugins / aiida-lammps

LAMMPS plugin for AiiDA
https://aiida-lammps.readthedocs.io
MIT License
25 stars 14 forks source link

Handling of the restarfile #58

Closed JPchico closed 1 year ago

JPchico commented 1 year ago

Right now by default the binary restart file is written at the end of the simulation and uploaded to the database. This is of course not ideal, as the file can be quite large and it might not be necessary in a large variety of cases.

Also this does not help with possible restarts if the calculation fails before the last step is reached, e.g. by reaching the walltime.

To try to solve this issue, a couple of parameters can be added, one whether the restart will be printed or not, and how often it should be printed (this so that it is printed during the simulation).

If these files are chosen to be uploaded then whichever if found to be last, either the one at the end of the simulation, or the last one that is printed before the simulation fails, is taken and stored as a SinglefileData

The possibility to instead use a RemoteData node will be given, where one can instead pass this folder and use the restartfile present there (probably by making a symbolic link to the calculation folder) to run the restart.

What do you think @chrisjsewell ?

chrisjsewell commented 1 year ago

yeo sounds great thanks 👍

JPchico commented 1 year ago

Closed via 004c746