5536244207
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Ran 12 Jul 2023 08:53PM UTC

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Files 36

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Build # 5536244207

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push

github

Committed by

web-flow

Commit Message

Refactor recipes (#74)

* Ensure neutral molecule is first

I don't actually care if the first suggestion is for the neutral,
so the test should not enforce that

* Store the date energies were added

* Refactor how we define requirements for a computation

Put the logic for defining how to request simulations
in the base class, delegating only enumerating
which computations are required to the subclasses

Fixes #31, as I'm pretty confident the code is correct now
that I've implemented it two ways and it passes the same tests

* Remove comment about recipes being a work in progress

It's far less ugly now

Run Details

1562 of 1594 relevant lines covered (97.99%)

0.98 hits per line

Jobs

ID	Job ID	Ran	Files	Coverage
1	5536244207.1	12 Jul 2023 08:53PM UTC	0	97.99

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