Irea Mosquera

Hi @tsthakur, I'm experiencing the same issue. **My environment details are:** * Operating system: MacOS * Python version: 3.10.9 * aiida-core version: 2.2.2 * RabbitMQ version: 3.11.8 I get a...

Hi @mkhorton, thanks for the helpful review! Regarding the comments: 1. We think that refactoring `snb.run` using a workflow manager might not be worthy in our case. Given the initial...

Hi @obaica , thanks for the detailed review - good catch on the typo! 1. Input files are provided in the [`tests/data/vasp/CdTe`](https://github.com/SMTG-UCL/ShakeNBreak/tree/main/tests/data/vasp/CdTe) directory 2. We have now added a second...

@editorialbot generate pdf

Hi @rkurchin , thank you for the detailed read and the comments! They have now been implemented. The version number is [`v22.11.6`](https://github.com/SMTG-UCL/ShakeNBreak/releases/tag/v22.11.6) and the DOI is `10.5281/zenodo.7377173` ([](https://doi.org/10.5281/zenodo.7377173)).

Hi! Is there any update on this? Thank you!

Thanks for the quick response! I just used an adapted version of the [`calphy.phase.integrate_reversible_scaling()`](https://github.com/ICAMS/calphy/blob/main/calphy/phase.py#L879) setting `scale_energy=False` as exemplified in `calphy.routines.routine_tscale`](https://github.com/ICAMS/calphy/blob/main/calphy/routines.py#L376C5-L376C19) (and providing the corresponding values for the initial temperature, pressure...

Hi @Walser52 , thanks for your interest in `ShakeNBreak` and for pointing out this issue! The calculation should be kept to `relax` rather than `vc-relax`, since the cell shape and...