Add large atoms test #2836
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Add large atoms test #2836
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If we plan to test many methods in this way, shouldn't this be a pytest? |
loriab
reviewed
Jan 4, 2023
This reverts commit 25a64e3.
JonathonMisiewicz
approved these changes
Jan 26, 2023
loriab
approved these changes
Jan 26, 2023
loriab
added
testing
ecpint-needed
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Description
The
large-atomstest was previously sitting around unused, waiting for improved ECPs (see discussion in #2234). This PR renovates that test, checking SCF and DF-MP2 energies and gradients on period 5/6 atoms.TODO (future PR): after MP2 ECP gradients are validated+enabled, should be added to this test01/25 update: DF-MP2 gradients now enabled and testedDev notes & details
test_large_atomspytestStatus