[pull] main from dftbplus:main #281
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Simplify a few if then else in various code parsers, plus a line length fix.
Co-authored-by: Tammo van der Heide <[email protected]>
Improve error message for provided SK files
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #281 +/- ##
==========================================
+ Coverage 70.64% 70.84% +0.19%
==========================================
Files 231 231
Lines 43917 44186 +269
==========================================
+ Hits 31027 31303 +276
+ Misses 12890 12883 -7 ☔ View full report in Codecov by Sentry. |
SCC step 1 was printing 0 for electronic energy, step 2 printed step 1 electronic energy, etc. Bug probably introduced by 5bbb8f9
Consistent imaginary unit
Clean up SK-parser/-data module
Add comments to the finder file
Original version has worst case O(N^2) performance when all elements are unique, but not clear if that matters. This one has O(N ln N) from the sort, but uses same memory as original.
Change counting function to single pass
Remove extraneous call and amalgamate loops
* Fix file name and extend keyword description * Apply suggestions from code review --------- Co-authored-by: Ben Hourahine <[email protected]>
Remove incorrect stress references
Remove free energy for Delta-DFTB for present
Remove unused old energy eval routine
Also fix comment for complex with k-points
Simplify real hybrid energy evaluation
Fix GitHub CI-related issues
- This error occurs from commit 2551dc7 Also include energy of an averaged state to results.tag
Fix wrong printing for SA-REKS energy
Simplify complex hybrid energy
Clean up HFX energy routines
* Add consistent finders for arpack and parpack * Drop installation step with Intel in CI to (hopefully) prevent lockup in GitHub CI
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