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Add some general, ASE-based MD compute jobs #1577
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FYI: I have that on my pile of things to-do, when I have time |
Cool! I'm not an MD expert so hesitated to make any formal decisions regarding defaults/best practices. For what it's worth, here is an example from @alinelena I was thinking about loosely adapting (but then ran out of time to pursue for now): https://gitlab.com/drFaustroll/lavello/-/blob/main/md.py?ref_type=heads. Edit: Never mind, it's GPL v3 licensed, which is a bit restrictive. |
@tomdemeyere you can adapt the md.py at the moment it is just a stream of consciousness and vast majority is reading the input params. @ElliottKasoar in my team is looking into something similar so we may consider having a one approach. |
I had a very quick look, If I understand correctly this is opt + remove rot + boltzmann + md ? |
yes... in theory all the steps like removing com and boltzman shall be optional. |
Note to self: Some nice work is done here too https://github.com/materialsvirtuallab/matgl/blob/da3dab9affa09feb391351ab2e9fa38862f2c31d/src/matgl/ext/ase.py#L362 |
What new feature would you like to see?
It would be nice to add in some MD workflows, ideally in
quacc/recipes/common
so the various codes could call it. This would be based around ASE. It isn't difficult to do, but I'm not an MD expert so don't know the ideal defaults and such to pick.The text was updated successfully, but these errors were encountered: