Update Exscientia Sandpit SOMD config settings #390
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Update settings to match those inn the main version of the code: see OpenBioSim@976ab36
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Thanks. The failures look to be related to the Sire changes so I'll investigate those locally. |
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The CI failure is now fixed in Sire. Thanks again for the update. I hadn't touched the Sandpit when making the optimisation edits since I knew it was used for the tutorials and wasn't sure how it might affect their internal code base, although I don't think they use SOMD. Good to have things aligned now. |
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No problem - thank you for fixing. |
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Update settings for SOMD in the Exscientia Sandpit to match those in the main version of the code: based on 976ab36 .
This pull request fixes issue OpenBioSim/biosimspace_tutorials#32 .
develinto this branch before issuing this pull request (e.g. by runninggit pull origin devel): yI have run the relevant tests and blackened.
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@lohedges
Thanks