globus-labs / faster-molecular-hessians / 6178133115

97%

push

github

Add computing Hessians using MBTR forcefield (#8)

* Add a ASE calculator for MBTR

* Move back to Py3.9 for dscribe

I get an error "from collections import Iterable" stemming
from the sparse module used by dscribe

* Add force computation

* Add ability to compute Hessian from MBTR

* Remove unused import

* Add an example notebook with MBTR

* Adjust the scale to be a unit normal

Should reduce the likelihood of numerical issues

* Update proof-of-concept with more data, better KRR

43 of 43 new or added lines in 2 files covered. (100.0%)

101 of 103 relevant lines covered (98.06%)

0.98 hits per line