Add XFail recompute

[CBroz1]

Description

Adds the ability to skip files we expect to fail recompute, saving attempt time

@edeno - I could use your feedback on the xfail cases - are these cases that you think could recompute with different environment conditions?

Checklist:

• N/a. If this PR should be accompanied by a release, I have updated the CITATION.cff
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