Marnik Bercx
Marnik Bercx
There is [this nice blog post](https://github.com/aiidateam/aiida-blog/blob/exploredb/source/stories/browse_discover.rst) from @giovannipizzi that @sponce24 pointed out to me. Would be nice to add a module on "Browsing/Exploring" your database. Also see this Exploring section...
Would be good to check and update the cheat sheet for the tutorial, see: https://aiida-tutorials.readthedocs.io/en/tutorial-2021-intro-week_a/_downloads/5f69c3f9ce1f31f1f959b3da46fdc99d/cheatsheet.pdf Also see this issue on `aiida-core`: https://github.com/aiidateam/aiida-core/issues/4506
In #264, @chrisjsewell rightly pointed out that participants should be able to just join any hands-on session even if they have fallen behind in previous once. So we have to...
List of things to check for the basics section of the tutorial: - [ ] Add a comment in the "AiiDA basics" section to mention that it is taken from...
- [ ] In the basic workflow tutorial, after explaining the `MultiplyAddWorkChain` there is a note that you can instead of passing a dictionary, you can also pass the arguments...
Add the `verification-pbe-v1` protocol for Quantum ESPRESSO by adding a new `protocol.yml` file to the `relax` subpackage. In order to use this protocol without the `aiida-quantumespresso` `PwRelaxWorkChain.get_builder_from_protocol()` method failing, we...
Implementation of the common bands work chain for Quantum ESPRESSO. A couple of notes: * Currently the number of bands is not changed compared to the parent calculation. As discussed...
One of the suggestions during the discussion of the DFT inputs subgroup was to add a new `SmearingType` input, where the kind of smearing for the calculation may be specified....
Currently we have 4 different `SpinType` options: * `NONE`: Non-polarised calculation * `COLLINEAR`: Collinear spin-polarised calculation * `NON_COLLINEAR`: Non-collinear calculation * `SPIN_ORBIT`: Non-collinear calculation with spin-orbit activated During the subgroup...
Currently the `BandsData` does not contain the Fermi level, as far as I know. Since this is quite an integral quantity to interpreting the band structure, and typically band structures...