LammpsTrajectories not working with aiida-core 1.65

[aiidaplugins]

LammpsTrajectories not working with aiida-core 1.65

[chrisjsewell]

Heya, I'm a bit confused by your error message here since it does not seem to relate to the code in the aiida-core develop branch (i.e. what will be 2.x)

Anyhow, firstly this should work with binary files now, but it is of note that it is maybe no longer necessary for aiida-lammps to handle the compression of the trajectory file, since aiida-core can handle that:

basically now in aiida 2.x, initially / by default these files are stored as individual files, e.g. it will just copy the file into the repository. But then, at a later point, the user can call verdi storage maintain, at which point all files be compressed into large binary files

[JPchico]

Hi @chrisjsewell

You are absolutely right, the issue should not be 2.x it seems to be something that is different in 1.65. I have to check more carefully what is exactly causing the error. ( I have updated the issue to reflect this)
Something I noticed is that if I use the class as it was written one cannot set or parse the object. I managed to solve the parsing issue, by modifying it in my tests so that one instead reads (readlines) the contents and they are then passed to the parser. Of this way one can parse it properly, but the same storage error keeps happening.

I also agree on your point that with the new archive it might not be necessary to have the current implementation of the trajectory file. I think some of the functionality is neat but perhaps unnecessary. I think it makes more sense to either use the "normal" trajectory or have another dedicated class, since there are several atom and time dependent quantities which can now be parsed, which one perhaps needs to see how to store in a clever way.

[JPchico]

So this seems to have been a weird issue with git fetch upstream not syncing something properly, as the change in the put_object_from_filelike call in the trajectory was not present in my fork. Adding this change everything is now solved fro 1.65. However, for the 2.x this does not work as the mode keyword does not exist.

[JPchico]

Fixed via 36367d0. As this is no longer a problem in aiida-2.x versions.