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

Support PySCF #17

Closed awvwgk closed 2 years ago

awvwgk commented 2 years ago

Supply an interface like pyscf/dftd3.

Related https://github.com/pyscf/pyscf/issues/983

codecov[bot] commented 2 years ago

Codecov Report

Merging #17 (e25a336) into main (4a95d4e) will not change coverage. The diff coverage is n/a.

@@           Coverage Diff           @@
##             main      #17   +/-   ##
=======================================
  Coverage   50.20%   50.20%           
=======================================
  Files          34       34           
  Lines        3719     3719           
  Branches     1578     1578           
=======================================
  Hits         1867     1867           
  Misses       1192     1192           
  Partials      660      660

Continue to review full report at Codecov.

Legend - Click here to learn more Δ = absolute <relative> (impact), ø = not affected, ? = missing data Powered by Codecov. Last update 4a95d4e...e25a336. Read the comment docs.

lgtm-com[bot] commented 2 years ago

This pull request introduces 1 alert when merging eb6d18a5aa04286bf8eac3aba70f40bc93619b2b into 4a95d4e66e1ae09b99b1665162fab15de2a14d3e - view on LGTM.com

new alerts: