Add ffunc test #315
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Add ffunc test #315
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always check for geometry, also for non-converged opt with limited steps
Compute and check dipole Update output files accordingly Allow more cycles for merad test to optimize
Previous tests only contained up to two heavy atoms. nma contains 5 heavy atoms. This adds a test that includes (ff|ff) ERIs and ERI gradients.
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All tests pass and your changes look good to me. Merging this PR. |
Madu86
approved these changes
Feb 29, 2024
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Add grad test with 5 heavy atoms (NMA, N-methylacetamide, RHF/def2-TZVP) so we have a test that covers (ff|ff) ERIs and ERI gradients.
Some commits from PR #314 are in this branch,I think Git should resolve this automatically, if not let me know and I will fix it.