search

dftd3 / simple-dftd3

reimplementation of the DFT-D3 program
https://dftd3.readthedocs.io
GNU Lesser General Public License v3.0
48 stars 20 forks source link

Update interface for gradient for PySCF 2.4 #52

Closed sunqm closed 6 months ago

sunqm commented 7 months ago

Update grad interface due to api changes in pyscf-2.4. See also issue https://github.com/pyscf/pyscf/issues/1986

codecov[bot] commented 7 months ago

Codecov Report

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

Comparison is base (57b2300) 48.63% compared to head (2b8ebc7) 48.63%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #52 +/- ## ======================================= Coverage 48.63% 48.63% ======================================= Files 34 34 Lines 3707 3707 Branches 1518 1518 ======================================= Hits 1803 1803 Misses 1207 1207 Partials 697 697 ```

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

sunqm commented 6 months ago

Does this change also work with older versions of PySCF or should we constrain dftd3 with this change to the latest PySCF version?

No, this change is only compatible with PySCF 2.4