exalearn / ExaMol / 6252171655

98%

main: 98%

Pull #105

github

Use a more robust relaxation technique (#108)

* Use MDMin to reduce to 0.1 eV/Ang, then BFGS

Still want to test this before we merge to main,
but fixes #106

* Use FIRE and a higher threshold for switching

* Use molecule which takes longer to optimize in test

77 of 77 new or added lines in 4 files covered. (100.0%)

1785 of 1816 relevant lines covered (98.29%)

0.98 hits per line