Aliaksandr Yakutovich
Aliaksandr Yakutovich
As we are using cp2k for high-throughput calculation more and more often, it would be extremely helpful to print the computed results in some 'standard' format. I am not talking...
- [x] [AiiDA Troubleshooting Documentation](https://aiida.readthedocs.io/projects/aiida-core/en/latest/intro/troubleshooting.html) - [x] [AiiDA Users Forum](https://groups.google.com/forum/#!forum/aiidausers) ### Describe the bug I would like to deprecate a handler using the [`deprecation` module](https://pypi.org/project/deprecation/). Unfortunately, this doesn't seem to...
fixes #3236 This PR allows specifying whether a code supports MPI.
When I try to use nglivew in `ipw.Tab()` widget - the only way to make it work is to place it in the very first tab. Placing it in 2,...
I am using nglview 2.7.1 and I encountered the following problem:  any idea why the protein is centred properly only the second time I display the nglview widget?...
Here is the list of potentially breaking changes for the 2.0 release: - [ ] `setup.json` - rename `pre-commit` extra to more general `dev` extra. - [ ] Git rid...
1. Set the electronic temperature to 710.5 K 2. Set MGRID CUTOFF to 1800. 3. Set REL_CUTOFF to 80. 4. Set NGRIDS to 4. 5. Remove initial magnetisation of the...
## Use case. I've just mistakenly made a release from the wrong branch. After the tag was pushed to GitHub, our automated release machinery released the new version on GitHub...
### Describe the bug This is a proper behaviour of Python function: ```python from aiida import orm In [26]: x = [orm.Int(1), orm.Int(2)] In [27]: def f(*x, y=True): ...: print(x)...