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.

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

Fixes to Potential and Scale #138

Closed
wants to merge 30 commits into from

Conversation

sudarshanv01
Copy link
Collaborator

  • Potential schema entries have extraneous "potential" at the end of them (which is not how VASP outputs them)
  • Scale must be VaspData

Second point is related to : #125

sudarshanv01 and others added 30 commits August 1, 2023 14:25
Copy link
Contributor

Choose a reason for hiding this comment

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

Is the src/py4vasp/_data folder removed? I am not able to find it. However, there is src/py4vasp/calculation/_structure.py. I guess both of these files are the same.

Copy link
Collaborator Author

Choose a reason for hiding this comment

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

That is correct, the contents of _data have been moved to calculation. Accessing the contents of a calculation from calculation = Calculation.from_path(...) should show no difference from earlier.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

Successfully merging this pull request may close these issues.

None yet

2 participants