Aqueous Iron Chloride Oxidation States#360
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ElliottKasoar
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Thanks for this! I need to test is properly, but from a first pass of the code it looks great!
I know they're relatively small, but are you happy for me to upload the data start files to the S3 bucket, just to slim things down?
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I think the plot titles/axes aren't quite working. Since the plots are unique to each model, it would also be nice to include the model name somewhere in the title, if possible. 
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PKourtis
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Thanks again for this, @PKourtis!
I've rebased and tidied up a little, plus less a couple of suggestions, mainly
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Just wanted to flag that I get warning:
NPT: Setting the center-of-mass momentum to zero (was 8.8567 -10.9324 6.12114)
I think this is unavoidable with the standard ASE NPT (now known as MelchionnaNPT in ASE, although still referred to just as NPT in janus-core).
This seems to have been around for a while (since at least ASE 3.22), so I don't think the behaviour should be too unexpected, just wanted to check in case there's a reason the input has a non-zero momentum before this.
PKourtis
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Thanks for addressing all the suggestions, @PKourtis!
Other than the tiny docstring fixes, I think the final thing is just adding some sort of documentation.
We can merge this can come back to it if you have no time right now, but if we could do it all together it would be great, otherwise it's easy to lose track of things.
…ation function - edited to remove unecessary data files
Co-authored-by: Elliott Kasoar <45317199+ElliottKasoar@users.noreply.github.com>
…tor and edited the analysis script accordingly
… skipped if the MD trajs are not present
…e form of outputs / model / {salt}-traj.extxyz
… fixes on the calc.py
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Looks great, thank you again for all the work, @PKourtis!
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Summary
Benchmarks how well models capture the different oxidation states of Iron.
Main tests compares the O-Fe RDFs of Fe+2 and Fe+3 by running 20ps NVT MD for Fe 2Cl and Fe 3Cl ions in water.
Linked issue
Resolves #264
Progress
Testing
Tested on mp0-b3, currently running omol-0 MD.
New decorators/callbacks
Added new option to the plot_scatter decorator to remove markers from the plots.