Skip to content

make elasticity result processing robust to missing data#526

Open
joehart2001 wants to merge 2 commits into
mainfrom
robust-elasticity
Open

make elasticity result processing robust to missing data#526
joehart2001 wants to merge 2 commits into
mainfrom
robust-elasticity

Conversation

@joehart2001
Copy link
Copy Markdown
Collaborator

… before the checks

Pre-review checklist for PR author

PR author must check the checkboxes below when creating the PR.

Summary

Issue was defining a key before any missing data checks, which required data to be present. now we avoid this

Linked issue

Resolves #

Testing

@joehart2001 joehart2001 requested a review from ElliottKasoar May 4, 2026 12:24
Comment thread ml_peg/calcs/bulk_crystal/elasticity/calc_elasticity.py Outdated
Comment on lines +243 to +244
if not isinstance(struct, Structure):
continue
Copy link
Copy Markdown
Collaborator

Choose a reason for hiding this comment

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

Is it a problem if the atoms_list skips some structures in terms of piecing together later which ones failed?

Copy link
Copy Markdown
Collaborator

@ElliottKasoar ElliottKasoar left a comment

Choose a reason for hiding this comment

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

Looks good, as long as my comment is not a problem

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

Labels

enhancement New feature or request

Projects

None yet

Development

Successfully merging this pull request may close these issues.

2 participants