Jonathan Chico
Jonathan Chico
Sanitizing np.array from Nan and np.inf to ensure that the arrays are proper JSON and can be obtained via the REST-API. Addresses #5559
### Describe the bug An AiiDA array might contain a NaN as one cannot store None values in np.arrays. This causes that when the array is returned via the REST-API...
I'm currently running aiida in Azure, during the run of a workchain certain hardware was retired from Azure. This causes the calculation to not be possible to finish. The workflow...
Ruff is considerably faster, and the inclusion of mypy should help to make sure that everything is type safe. Something that can help with the code quality and avoid unintentional...
In the current implementation in the develop branch only one potential can be given for a calculation. This limits the flexibility of what can be done with the plugin. However,...
The `mpiifort` command does not work in the almalinux 8.7 image as `ifort` was not configured with the oneapi setup. No intel compiler is provided by default with the present...
Pylint is okay but it can be extremely slow, ruff on the other hand is much faster and the set of rules that it uses are much more reasonable. In...
Right now there is a verbose flag for most of the workchains. This can be removed as one can control the verbosity levels by calling the appropriate log methods. This...
Right now there are a lot of tests in different directories, we should centralize them and put them all in a test directory for easier maintenance.
Currently if the `StructureData` node does not have its sites sorted in such a way that atoms are grouped via type this might result in VASP itself crashing. this happens...