Hello all,

I'm running some NMR calculations within Materials Studio (CASTEP module), and have written scripts to do some of this automatically. Despite using the exact same settings, there seems to be some differences between running the calculation manually versus running it via the script.

Example: I just "copy script" through the "Calculation" dialogue for an NMR calculation, and paste it into a new script while defining the input file. I then compare the results of the manual run (via the Calculation dialogue) to the scripted run. Both performed on the same cluster, same file, same settings. The scripted run will use a tad more memory (few mb) and take a few seconds longer.

Notably: After the scripted run has completed, it will automatically update the XSD atomistic file and include the NMR results. This last step is especially important for us, and I'm curious why there is this difference? I would like to understand why the NMR results are only being included in the XSD atomistic file when ran via a script, so that I can ensure I make scripts that will work in the future.

Thanks,

Pat