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Fixes issues from PR 276 #282

Merged
merged 3 commits into from
Nov 10, 2023
Merged

Fixes issues from PR 276 #282

merged 3 commits into from
Nov 10, 2023

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bennybp
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@bennybp bennybp commented Aug 2, 2023

This PR is meant to fix some issues introduced in #276

  • References seemed to be incorrect (and grimme2018 doesn't exist). I think mTZVP should be brandenburg2018a, and mTZVPP should be grimme2021a
  • Harden turbomole parsing a bit with regex
  • The basis set data for def2-mtzvpp-ri seems to be inconsistent. The data in the BSE does not match the authoritative source file at all
  • The reference data for def2-mtzvp-rij has syntax errors (there is a line with 3 but no exponents/coefficients
  • The rij basis isn't referenced as the an aux basis

I think the orbital basis was mistakenly copied as the rij basis as well @susilehtola

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Welp, looks like doing work in a hurry isn't bug-free 😜

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bennybp commented Nov 10, 2023

The def2-mtzvp-rij and def2-mtzvpp-rij basis sets seem to be identical. So I removed the def2-mtzvp-rij basis and just made def2-mtzvpp-rij the aux basis for def2-mtzvp.

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Codecov Report

Merging #282 (b29fd1c) into master (0ded618) will increase coverage by 0.02%.
Report is 12 commits behind head on master.
The diff coverage is 83.33%.

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Additional details and impacted files

@bennybp bennybp merged commit 33fc4e1 into master Nov 10, 2023
17 checks passed
@bennybp bennybp changed the title [WIP] Fixes issues from PR 276 Fixes issues from PR 276 Nov 10, 2023
@bennybp bennybp deleted the mtzvp_fix branch November 10, 2023 18:11
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3 participants