Marnik Bercx

Results 301 comments of Marnik Bercx

Good point @ramirezfranciscof! Having a separate module that we can just use for events might be a good idea. @csadorf if this doesn't require a second cluster, is it also...

True, I missed this one in adapting the deployment. I had quite a few issues in my attempts to adapt the built image, unfortunately, probably due to my inexperience. I...

Now that we're moving to using MyST for all the tutorial content, we should into testing everything that we can be versus the latest `aiida-core` and `aiida-quantumespresso` releases in a...

True, but is the duplication such a big issue? Documenting this is definitely a good idea, but users don't always find their way to the correct part of the documentation...

Of course, fair. I would say it's acceptable. Note that I would only add the _final_ charges and magnetic moments, so this would be `len(StructureData.sites)` values for each. It's in...

Hmm, I see more and more the trade-off. 🙃 I just checked, and the database of the 3DCD is 40G. So based on your estimate we'd be adding close to...

Thanks for pinging this issue again, @mikeatm. I haven't come around to fixing the `kpoints` override yet, will try to prioritize this. A couple of comments on the code snippet...

Also pinging @chrisjsewell, since it's his baby. I have just adapted it to the last version and added the `get_builder_from_protocol()` method etc. :)

> Your git-literacy strikes again! 😅 Don't worry, I can have a look and fix it. We should really think about giving you a crash course some day Heh, when...

Apparently the trick is to add a space before the `-` in the quotes, e.g.: ```console $ aiida-common-workflows launch dissociation-curve -d -S H2 -s collinear --magnetization-per-site 1 " -1" --...