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Add some general, ASE-based MD compute jobs #1577

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Andrew-S-Rosen opened this issue Jan 19, 2024 · 6 comments · May be fixed by #1672
Open

Add some general, ASE-based MD compute jobs #1577

Andrew-S-Rosen opened this issue Jan 19, 2024 · 6 comments · May be fixed by #1672
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enhancement New feature or request help wanted New Recipe

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@Andrew-S-Rosen
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Andrew-S-Rosen commented Jan 19, 2024 •
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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.
@Andrew-S-Rosen Andrew-S-Rosen changed the title Add basic ASE-based MD workflows Add some general, ASE-based MD workflows Jan 19, 2024
@Andrew-S-Rosen Andrew-S-Rosen changed the title Add some general, ASE-based MD workflows Add some general, ASE-based MD compute jobs Jan 19, 2024
@tomdemeyere
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FYI: I have that on my pile of things to-do, when I have time

@Andrew-S-Rosen
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Andrew-S-Rosen commented Jan 30, 2024 •
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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.

@alinelena
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@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.

@tomdemeyere
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@alinelena

I had a very quick look, If I understand correctly this is opt + remove rot + boltzmann + md ?

@alinelena
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yes... in theory all the steps like removing com and boltzman shall be optional.

@Andrew-S-Rosen Andrew-S-Rosen linked a pull request Feb 18, 2024 that will close this issue
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@Andrew-S-Rosen
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Note to self: Some nice work is done here too https://github.com/materialsvirtuallab/matgl/blob/da3dab9affa09feb391351ab2e9fa38862f2c31d/src/matgl/ext/ase.py#L362

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Implement MD workflows tomdemeyere/quacc
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@alinelena @Andrew-S-Rosen @tomdemeyere