Raphaël Robidas

icon company Hexalence icon location Sherbrooke, Canada icon location Startup founder @Hexalence, Chemistry Ph.D.

Results 21 issues of Raphaël Robidas

COS frozen atoms sanity check

This PR adds a simple sanity check to make sure that frozen atoms have consistent positions across images of COS calculations. This can catch off-by-one errors in atom indices, for...