Chi Cheng
Chi Cheng
Looks good. Here are a few bugs. - changing the sample from isotropic to crystal causes a crash. - changing the technique from QENS to INS causes a crash. -...
Some issues Select the instrument e.g. "OSIRIS PG002" then change the qvector type to latticeqvector then back to sphericalqvectors, the instrument settings are not restored. Some thing I've thought about....
I've loaded a trajectory without a unitcell and used the trajectory editor to add one. This seems to work fine but when I run the static structure factor or pair...
Looks good. I've tested it out and it all works as expected. I can approve and merge once the conflicts have been fixed.
The self van Hove function had the maximum distance cutoff switched off so that it doesn't have a maximum. It's similar to the situation for diffusion and mean square displacement....
Closing, we can come back to this again if it is important.
@MBartkowiakSTFC do you have the original files for the splash screen?
Hello, DetermineBondOrders is something I would like to use, but I also find problems with bigger molecules. I've been thinking about a possible solution. In the c++ code ```c++ std::vector...
I actually discovered that the main issue was that rdkit tried to bond the two P atoms together for some reason. Removing this causes the bond orders to resolve quickly....
Probably unlikely to be implemented, given that most users expect the weighting.