lucydot
commented
1 year ago Looks good to me. I will merge, then do a final run through at some point on Mon/Tue to check nothing broken. On that note, even if things are broken it is not a disaster; broken code is a good teaching&learning opportunity!
ajjackson
Here is an attempt to refactor things into tidier thematic chunks, while introducing things gently. I think it's an improvement, but it might need an extra proof-read once merged to check there isn't still something appearing out of sequence!
Move Espresso sockets to "extra" material as it doesn't quite fit the lesson structure and currently appears before Espresso is properly introduced
Instead introduce serial / in-notebook GPAW as the DFT calculator for "External calculators"
Then the parallel tutorial is more focused on parallelism
Highlight use of JSON as an interoperability-friendly choice for dumping data from script run
Plug ASE DB tutorial as it's looking like there won't be time to add anything on this
@lucydot I have probably messed up the time estimates in the process, how should that be rectified?