stfc / janus-core / 16524019892

92%

Build Type

push

github

Committed by web-flow

Commit Message

Add calculator option for dispersion correction (#573)

* Add option to add dispersion to all calculators

* Add d3 optional extra

* Test D3 dispersion

* Add D3 to all extra

* Add m3gnet D3 test

* Add D3 tests to CI

* Add test skip for missing torch_dftd

* Add d3 to extras list

* Add MLIP parameters to sum calculator

* Move D3 import into function

* Test mace_mp dispersion is consistent

* Improve dispersion defaults

* Modify arch saved when adding D3

* Test adding D3 calculator

* Test mace_mp with dispersion kwargs

* Add docs for dispersion

* Change dispersion label

* Update arch for dispersion in tests

* Remove unnecessary dispersion check

* Update torch-dftd dependency

Run Details

18 of 20 new or added lines in 1 file covered. (90.0%)

5 existing lines in 1 file now uncovered.

2946 of 3183 relevant lines covered (92.55%)

2.78 hits per line