One test fix and some miscellaneous little improvements. The change to execute is the only slightly daring one, I think.
Changelog description
[x] For Cfour harness, skip explicit DERIV_LEVEL setting when driver = "properties". This is needed for DBOC, for example, where any user deriv level (at least 0 or 1) halts calc.
[x] ~Fix AtomicResult.native_files empty test after qcel 0.25.~ Separated to #366
[x] Add Wiberg variable note David Dotson suggested in review.
[x] In qcengine.execute, allow directory structure in files to be written to scratch/work directory. This is needed for some Psi4 tests where we copy in a plugin directory.
codecov[bot]
commented
2 years ago
Description
One test fix and some miscellaneous little improvements. The change to
executeis the only slightly daring one, I think.Changelog description
DERIV_LEVELsetting whendriver = "properties". This is needed for DBOC, for example, where any user deriv level (at least 0 or 1) halts calc.AtomicResult.native_filesempty test after qcel 0.25.~ Separated to #366qcengine.execute, allow directory structure in files to be written to scratch/work directory. This is needed for some Psi4 tests where we copy in a plugin directory.Status