new string cbs syntax #2532
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new string cbs syntax #2532
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JonathonMisiewicz
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Apr 5, 2022
JonathonMisiewicz
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Apr 6, 2022
PeterKraus
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Apr 6, 2022
hokru
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Apr 8, 2022
zachglick
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Apr 18, 2022
* new string cbs syntax * review comments * testing details * another win conda attempt
zachglick
pushed a commit
to zachglick/psi4
that referenced
this pull request
Apr 18, 2022
* new string cbs syntax * review comments * testing details * another win conda attempt
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Description
These are the breaking, user-facing changes for cbs in DDD. That is, these changes aren't needed at present for the cbs back-end, but this is coercing the input front-end into the right syntax.
This is No. 6 of the DDD series, #1351.
Todos
fn(cbs)and passing to extrapolation functions are changed over tofn("cbs")and passing the names of extrapolation functions. This is making cbs behave more like other wrappers: findif you don't call directly, you use kwarg dertype and nbody you don't call directly, you use bsse_type. Functions are trickier to keep imported and don't serialize well, so in ddd, they're registered and replaced by strings, akin to the procedures dictionary.Checklist
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