search

dftd3 / simple-dftd3

reimplementation of the DFT-D3 program
https://dftd3.readthedocs.io
GNU Lesser General Public License v3.0
51 stars 26 forks source link

Add more D3(BJ) parametrizations #103

Closed foxtran closed 3 weeks ago

foxtran commented 3 weeks ago

Closes #92 Closes #94

DSD-PBEP86-D3(BJ) from 10.1039/c1cp22592h has name dsdpbep86_2011 DSD-BLYP-D3(BJ) from 10.1002/jcc.23391 has name dsdblyp_2013 since it has another set of parameters already.

~~dRPA75-D3(BJ) from MRCC has name drpa75_mrcc SCS-dRPA75-D3(BJ) from MRCC has name scsdrpa75_mrcc~~

codecov[bot] commented 3 weeks ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 52.08%. Comparing base (3a50cbd) to head (b60a7cb). Report is 22 commits behind head on main.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #103 +/- ## ========================================== + Coverage 48.63% 52.08% +3.44% ========================================== Files 34 24 -10 Lines 3707 2542 -1165 Branches 1518 987 -531 ========================================== - Hits 1803 1324 -479 + Misses 1207 877 -330 + Partials 697 341 -356 ```

:umbrella: View full report in Codecov by Sentry.
:loudspeaker: Have feedback on the report? Share it here.