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

[feature] magnetic enumeration #2

Open
ezpzbz opened this issue Sep 2, 2021 · 1 comment
Open

[feature] magnetic enumeration #2

ezpzbz opened this issue Sep 2, 2021 · 1 comment
Assignees
Labels
enhancement New feature or request
Milestone

Comments

@ezpzbz
Copy link
Owner

ezpzbz commented Sep 2, 2021

I am a writing a workchain that takes one/few of SupercellCalculation output structures as well as few extra input parameters regarding the magnetic enumeration, performs the enumeration and outputs the resulting structures (ready for computation).

This issue serves as a tracker of progress.

@ezpzbz ezpzbz self-assigned this Sep 2, 2021
@ezpzbz ezpzbz added the enhancement New feature or request label Sep 2, 2021
@ezpzbz ezpzbz added this to the v1.0.0 milestone Sep 2, 2021
@ezpzbz
Copy link
Owner Author

ezpzbz commented Sep 15, 2021

Following tasks need to be done before openning PR:

  • Implementing the workchain
  • Adding output_parameters dictionary to workchain which would contain space group information + number of symmetry operations?
  • Testing with few examples + one example where input would be SinglefileData
  • Updating GitHub Actions
  • Adding relevant documentation
  • Check coverage to see if I can add more examples or improve code to reduce the misses
  • Increment version to 1.1.0

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

No branches or pull requests

1 participant