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

Refactor phonons #329

Merged
merged 16 commits into from
Nov 8, 2024
Merged

Refactor phonons #329

merged 16 commits into from
Nov 8, 2024

Conversation

ElliottKasoar
Copy link
Member

@ElliottKasoar ElliottKasoar commented Oct 10, 2024

Resolves #310

I think this addresses the remaining items, other than non-diagonal supercells, which will be covered by #320.

To do:

  • Add tests for displacement kwargs
  • Add tests for paths (@alinelena do you have a suitable, very basic, example input file?)
  • Update docs for paths in particular
  • Add option to define npoints, rather than hard coded value?

@alinelena
Copy link
Member

I have attached two paths.yml we can still discuss the best way to have the info in.

  1. is full what comes from seekpath
    NaCl-auto_bands
    paths.yaml.txt

  2. this is a random path (just second branch from above)
    NaCl-small-mace_mp-bands
    path_a.yml.txt

@ElliottKasoar ElliottKasoar force-pushed the refactor-phonons branch 2 times, most recently from b6df653 to e6b9df1 Compare October 22, 2024 17:53
@ElliottKasoar ElliottKasoar added the enhancement New/improved feature or request label Oct 29, 2024
@alinelena
Copy link
Member

this will need a rebase otherwise is fine with me

@alinelena alinelena self-requested a review October 31, 2024 06:29
alinelena
alinelena previously approved these changes Oct 31, 2024
@ElliottKasoar
Copy link
Member Author

(Rebased)

janus_core/calculations/phonons.py Outdated Show resolved Hide resolved
janus_core/calculations/phonons.py Outdated Show resolved Hide resolved
janus_core/calculations/phonons.py Show resolved Hide resolved
tests/test_phonons_cli.py Show resolved Hide resolved
tests/test_phonons_cli.py Outdated Show resolved Hide resolved
tests/test_phonons_cli.py Outdated Show resolved Hide resolved
tests/test_phonons_cli.py Outdated Show resolved Hide resolved
tests/test_phonons_cli.py Outdated Show resolved Hide resolved
@alinelena alinelena requested a review from oerc0122 November 8, 2024 12:06
@alinelena alinelena merged commit fb00ace into stfc:main Nov 8, 2024
8 checks passed
@ElliottKasoar ElliottKasoar deleted the refactor-phonons branch November 8, 2024 16:04
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
enhancement New/improved feature or request
Projects
None yet
Development

Successfully merging this pull request may close these issues.

refactor phonons
3 participants