issues
search
xiaoruiDong
/
RDMC
Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
https://xiaoruidong.github.io/RDMC/
MIT License
22
stars
1
forks
source link
Confgen parent class
#15
Closed
PattanaikL
closed
2 years ago
PattanaikL
commented
2 years ago
parent classes for embedders, optimizers, and pruners to track stats
changes to xtb caller to run in parallel and return optimization stats
PattanaikL
commented
2 years ago
added some flexibility to xtb calc function and scripts for TS optimization
added default configs for stochastic conf gen class