Comments (6)
I envision that we could have a grid with programs as rows and "energy", "gradient", "Hessian", "properties", "wavefunction" as columns. Each cell would be one of Full support, no support, or partial support. Details about exactly what is available can live in the docs corresponding to each program.
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I'm happy to build a stub for this if desired. I don't have enough insight yet to fill in the meat for each program harness (as to what the limits of support are), but have some things I've built that fit the bill structurally.
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The meat is harder to define than it ought to be, partially because many people are writing the interfaces and because, in scope, QCEngine should run any QCSchemus, and 99.5% of any program's capability should be definable by QCSchema.
Ideally, I'd like the tests to scrape program, method, driver, and maybe frozen-core & reference and build its own capabilities list that autoupdates.
Practically, I think two sentences in the docs somewhere with an overview of what's known to work and not work will serve good purpose and keep everyone away from rabbit holes. If you've a stub in mind, I'm all for it.
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A simple checklist should be good enough. Energy/gradient/Hessian/properties/Wavefunction would cover a pretty high level overview.
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In this checklist should we specifically say which methods of the target program are supported? And do we document that each program will have it's own set of keywords?
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We have this now: http://docs.qcarchive.molssi.org/projects/QCEngine/en/stable/program_overview.html. Let us all endeavor to actually keep it up to date...
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Related Issues (20)
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