Skip to content

Commit

Permalink
Add README file to the examples for workflows (#56)
Browse files Browse the repository at this point in the history
Specify clearly that all the examples require the SSSP family
to be installed. Some further solutions for people willing to
use their own pseudopotentials, and having trouble downloading
or installing the SSSP, are also provided.
  • Loading branch information
bastonero committed Feb 14, 2024
1 parent 7deb31b commit 3c544b6
Showing 1 changed file with 27 additions and 0 deletions.
27 changes: 27 additions & 0 deletions examples/workflows/README.md
Original file line number Diff line number Diff line change
@@ -0,0 +1,27 @@
# General information

All the examples make use of the `get_builder_from_protocol` to help filling all the necessary information.
This means you need to install the compatible SSSP library via `aiida-pseudo`.

For instance:

```console
aiida-pseudo install sssp -v 1.3 -x PBEsol
```

If you cannot download, and/or you want to use your own pseudo-potentials, you can still download separately the files on the [_Materials Cloud Archive_](https://archive.materialscloud.org/record/2023.65) (search for _SSSP_ if this link doesn't work). Then, you can proceed by installing a `CutoffsPseudoPotentialFamily`, i.e. a family of pseudo-potentials with pre-defined cutoffs.

See [here](https://aiida-pseudo.readthedocs.io/en/latest/howto.html#adding-recommended-cutoffs) for further instructions.

Then you will need to specify the `pseudo_family` you created in the `overrides`. Where to specify it depends on the `WorkChain` you are using. For example, in the case of the `IRamanSpectraWorkChain` the two places are:

```
dielectric:
scf:
pseudo_family: 'YourPseudoFamilyWithCutoff' # replace here with the label you created your family
phonon:
scf:
pseudo_family: 'YourPseudoFamilyWithCutoff' # replace here with the label you created your family
```

In general, everywhere where the inputs of the `PwBaseWorkChain` are _exposed_. In the previous example, these inputs are exposed under the `scf` namespace.

0 comments on commit 3c544b6

Please sign in to comment.