Issue 801 execution quickrun #814
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| The **execution** of these simulations however requires a large amount of computational power and is intended to be | ||
| distributed onto a HPC environment. | ||
| To do this requires storing and sending the details of the simulation from the local workstation to a HPC environment, | ||
| this can be done via the :func:`.Transformation.dump` function which creates a saved "json" version of the data. |
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Should this really be here? It feels like this page should concentrate "I have a JSON, what do I do now", and this should get punted over to the setup section.. maybe we're missing a "writing out an alchemical network" section?
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I added a link to the relevant cookbook here. It's duplicated information, but it's also essential for anything else on the page to make sense so it's probably warranted
| The planning and preparation of a campaign of alchemical simulations using the ``openfe`` package is intended to be | ||
| achievable on a local workstation in a matter of minutes. | ||
| The **execution** of these simulations however requires a large amount of computational power and is intended to be | ||
| distributed across a HPC environment. |
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It's probably not necessary, but one thing here that might be a bit of a catch to a novice user is "o so I need a HPC machine to do this", maybe a note that says something like "you can also do this on your workstation" might be good to spell things out?
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| openfe quickrun transformation.json |
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This doesn't use the -o flag, but the next example does. Would it be worth at least making them equivalent? (and saying that -o means that you're generating an output file named results.json)?
fixes issue #801
Co-authored-by: Irfan Alibay <[email protected]>
clarify can run single sim locally homogenise quickrun examples add link to working with results page
richardjgowers
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fixes #801
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