Skip to content
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.

Sign up for GitHub

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

Jump to bottom

Adding support for aiida-atomistic #178

Draft
wants to merge 2 commits into
base: main
Choose a base branch
from
Draft

Adding support for aiida-atomistic #178

wants to merge 2 commits into from

Conversation

mikibonacci
Copy link

  • in pseudo and cutoff we introduce the naming LegacyStructureData for th orm.StructureData.
  • two additional tests, triggered only when we have atomistic installed (HA is True).

@mikibonacci
Adding support for aiida-atomistic
f313d49 
- in pseudo and cutoff we introduce the naming `LegacyStructureData` for th `orm.StructureData`.
- two additional tests, triggered only when we have atomistic installed (`HA` is `True`).
sphuber
sphuber requested changes Nov 27, 2024
View reviewed changes
Copy link
Contributor

@sphuber sphuber left a comment

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

Thanks @mikibonacci requested some changes

src/aiida_pseudo/groups/family/pseudo.py Outdated Show resolved Hide resolved
src/aiida_pseudo/groups/family/pseudo.py Outdated Show resolved Hide resolved
src/aiida_pseudo/groups/family/pseudo.py Outdated Show resolved Hide resolved
src/aiida_pseudo/groups/family/pseudo.py Outdated Show resolved Hide resolved
src/aiida_pseudo/groups/mixins/cutoffs.py Show resolved Hide resolved
tests/groups/family/test_pseudo.py Outdated Show resolved Hide resolved
@mikibonacci
Improving conditionals logic for has_atomistic
511d02c 
try to load the entry point atomistic.structure,
otherwise we fallback into LegacyStructureData (MissingEntryPointError).
@mikibonacci
Copy link
Author

Hi @sphuber , thanks a lot for the very useful comments, I think I addressed all of them! Let me know if any other modification/fix is needed

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Reviewers

@sphuber sphuber sphuber requested changes

Requested changes must be addressed to merge this pull request.

Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

Successfully merging this pull request may close these issues.
2 participants
@mikibonacci @sphuber