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@hannahbaumann could you add this folder to the CI command? We should try to have it run here too |
IAlibay
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Oct 23, 2023
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IAlibay
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Thanks @hannahbaumann - couple of small things + CI
I wasn't able to run this locally on a fresh cinnabar install though :/
| " 'experimental_error': 0.17,\n", | ||
| " 'experimental_estimate': -11.31},\n", | ||
| " 'lig_jmc_28': {'calculated_error': 0.18,\n", | ||
| " 'calculated_estimate': -11.01,\n", | ||
| " 'lig_jmc_28': {'calculated_error': 0.07933473388119473,\n", |
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Could you do a 2d.p. truncation on the results writing so calculated & experimental are consistent? (lines 452-453 & 463-464)
plotting_rbfes_with_cinnabar/PlottingFreeEnergiesUsingCinnabar.ipynb
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@IAlibay I suspect it might need a cinnabar release, I'll do it this morning |
IAlibay
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Nov 3, 2023
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All works fine locally, thanks @hannahbaumann !
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