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mogroupumd / aimd

MIT License
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More sample files needed #2

Open yifeimo opened 6 years ago

yifeimo commented 6 years ago

Here are some comments: May overlap with Qiang's comments.

We need to Provide sample of submit.SLURM script, especially those with how to put thing in RUN folders. Seems this has confused some people (e.g. @shaolin055 ). Maybe we can also provide a sample submit folder with submit.slurm, INCAR, POSCAR, KPOINT (but we need to leave POTCAR blank).

We shall also provide a sample data so people can run it directly. Esp. with RUN_ folders. We may reuse the one for Toyota but make sure the other log generated by the Toyota code is removed.

yifeimo commented 6 years ago

@arepstein Alex, how about you start with the sample files? @alberthxf and I will review later.

I think it would be critical for @arepstein and @shaolin055 to provide user-friendly feedback, so we can fix this to help other users enable it easily.

yifeimo commented 6 years ago

It happened to both @yliu1240 and @shaolin055 that they were confused what to use, and seems wasted some time on running something not consistent with our best practice. Let's fix this through this process

arepstein commented 6 years ago

I pushed a folder called AE_sample to the 'test/' directory. I usually use Xingfeng's auto-management code, but edited the submit file to work with a manual run instead. I also added a few comments to the submit file to clarify. Please let me know if I should edit or add more files.

xingfenghe commented 6 years ago

Hi, Alex, @arepstein I didn't see any update on the repo. Is this repo you push the update to?

arepstein commented 6 years ago

Hi, sorry. I did it correctly this time.