Small fixes to the basic tutorial #50
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There were issues with building the documentation using Python 3.10. Here we update several documentation-related dependencies to newer versions.
mbercx
commented
Nov 22, 2023
| "1. For larger and more complex structures you will need to perturb many more atoms. Moreover, to get converged results you will need more the one q points. Clieck [here](./2_parallel_hubbard.ipynb). to learn how to parallelize over atoms and q points\n", | ||
| "2. To do a _full_ self-consistent calculation of these parameters, you should _relax_ your structure with the Hubbard parameters from the ``hp.x`` run, repeat the steps of this tutorial, relax _again_, and do this procedure over and over till convergence. Learn the automated way [here](./3_self_consistent.ipynb)!\n", | ||
| "We managed to compute the Hubbard parameters of LiCoO2 __fully__ ___ab initio___! :tada:\n", | ||
| "Although, as you could have noticed, there were some quite few passages to do by end.\n", |
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@bastonero I wasn't sure what you meant here. Do you mean to say we had to execute quite a few steps, because they weren't fully automated?
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Yes, exactly. Surely the english can be improved - what do you suggest?
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Still changed the language a bit, have a look and let me know what you think!
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Also cleared the cell outputs this time. That way the diffs aren't too bad. ^^
mbercx
commented
Nov 22, 2023
bastonero
reviewed
Nov 23, 2023
| @@ -37,15 +37,15 @@ Documentation = 'https://aiida-quantumespresso-hp.readthedocs.io' | |||
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| [project.optional-dependencies] | |||
| docs = [ | |||
| 'myst-nb~=0.17', | |||
| 'myst-nb~=1.0', | |||
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