Closed gpetretto closed 7 months ago
@gpetretto I would be certainly interested to have this option for VASP as well. It makes debugging especially hard if all files are zipped (including error files).
Within the Lobster workflow, I think we also zip everything at the moment: https://github.com/materialsproject/atomate2/blob/c2d098a38a41c181be2c483f8adb83db0223b76d/src/atomate2/lobster/jobs.py#L90
Within atomate, we actually did it differently and only zipped all files related to Lobster.
@gpetretto The typical output files for Lobster are available here: https://github.com/materialsproject/atomate2/blob/c2d098a38a41c181be2c483f8adb83db0223b76d/src/atomate2/lobster/files.py#L15
Input file is only lobsterin
at the moment. I think we wanted to implement it like this but I somehow did not do it.
This was fixed in https://github.com/materialsproject/atomate2/pull/414
I have always had troubles with the fact that atomate (even v1) zips all the files in a folder. This typically ends up zipping the cluster queue files, preventing the writing from queue manager of additional informations (at least this is what happens in the clusters I have used). Other files can also end up zipped even if they are not supposed to.
I propose that
Atomate2Settings
For VASP these lists can be used: https://www.vasp.at/wiki/index.php/Category:Output_files https://www.vasp.at/wiki/index.php/Category:Input_files. For Abinit I am still not sure if the zipping is easily manageable and we will need to see in future PR. I don't know if list of files are available for CP2K and Lobster.
If there is an interest in this I can open a PR.