Tom Demeyere
Tom Demeyere
## Summary of Changes Closes #1577. Before going further a little consultation: MD users use workflows all the time, just for the NVE example in this commit there is pretty...
## Summary of Changes As we discussed previously, here are the first step to support custom espresso `outdir` i.e without the need to copy files. This is done here for...
### What new feature would you like to see? This would be a very simple xml reader that does nothing except parse the xml. This is nice because: 1. This...
### What new feature would you like to see? Writing ideas here, to remember them and hopefully get other people inspired to contribute as well, please feel free to comment...
## Summary of Changes Should be much better ### Checklist - [ ] I have read the ["Guidelines" section](https://quantum-accelerators.github.io/quacc/dev/contributing.html#guidelines) of the contributing guide. Don't lie! 😉 - [ ] My...
### What would you like to report? Here is a list of requirements that (in my opinion) should be checked to ensure that the combo QuAcc/Parsl is production-ready. - [...
### What new feature would you like to see? This aim to implement a unique hash that could be used to identify calculations. The hash should depends on things like:...
### What new feature would you like to see? This proposal aim to extend the work of the terminate() function by making it call a new `failed_schema()` function. Ideally this...
Hi! I was reading the SaLSA paper, and it appears clear that the non-locality of the model is done through the "nonlocal “spherically averaged liquid susceptibility” in equation 5 (image)...
## Summary of Changes This PR aim to allow users to use the Parsl checkpointing features for simple jobs that do not require complex parameter types (most of them I...