-
Notifications
You must be signed in to change notification settings - Fork 6
New issue
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
Add AiiDA base example notebook #40
Conversation
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
Difficult to review on GH directly as the notebook is shown in raw JSON :D But a few comments:
- Overall, is very nice now, very simple (despite missing some features, like full provenance, but we are not aiming for that here anyway)
- Maybe provide a link to the
aiida-shell
repo? - Just as a reminder that the
write_input
function currently infunctions.py
(which will eventually end up in a shared directory to be imported into all notebooks, I suppose?) should also contain the extrareturn_string
argument - I would maybe add some additional text introducing AiiDA concepts, such as
Data
nodes, as is done forjobflow
, and then comment on why, e.g.,SinglefileData.from_string
is used in the call tolaunch_shell_job
. Though, I guess this depends on how verbose the notebooks should finally be. I can add a commit on top of this PR, if that's OK, @mbercx? - Also, happy to add some text to the remaining entries!
def append_to_list(lst: list, item: float): | ||
lst.append(item) | ||
|
||
|
||
def split_string(string: str, character: str) -> list: | ||
return string.split(character) | ||
|
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
def append_to_list(lst: list, item: float): | |
lst.append(item) | |
def split_string(string: str, character: str) -> list: | |
return string.split(character) |
It would be great if you could also add the notebook to the continuous integration environment. The previous aiida notebook is tested automatically, so it should be possible to adjust the GitHub CI to test the new notebook. In addition, you can remove the old notebook, so we do not confuse the readers. |
Merge main
Add final sections to AiiDA base notebook
Add a very basic implementation of the EOS work chain using
aiida-shell
. Missing some provenance features, but already has parsing into nodes implemented for the Quantum ESPRESSO calculation.