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

KSpace definition #69

Closed
JosePizarro3 opened this issue May 16, 2024 · 0 comments · Fixed by #71
Closed

KSpace definition #69

JosePizarro3 opened this issue May 16, 2024 · 0 comments · Fixed by #71
Assignees
@JosePizarro3
Labels
improvement/fix Improvement or fix of a previous feature

Comments

@JosePizarro3
Copy link
Collaborator

When working on #52, @ndaelman-hu and I realized that it is better to restructured a bit the KMesh and LinePathSegment sections in numerical_settings.py.

The idea will be to define a common placeholder, KSpace, which contains the info and specifies whether the K space is divided in a mesh (section KMesh) or it is along a given path (new section KLinePath).

The section LinePathSegment will be reworked in a flat KLinePath (so no need to repeat the subsection), so that ElectronicBandStructure will also suffer a bit of a rework with respect to the old schema.
@JosePizarro3 JosePizarro3 added the improvement/fix Improvement or fix of a previous feature label May 16, 2024
@JosePizarro3 JosePizarro3 self-assigned this May 16, 2024
@JosePizarro3 JosePizarro3 linked a pull request May 16, 2024 that will close this issue
KSpace definition #71
Merged
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees

@JosePizarro3 JosePizarro3

Labels
improvement/fix Improvement or fix of a previous feature
Projects
None yet
Milestone
No milestone
Development

Successfully merging a pull request may close this issue.

KSpace definition nomad-coe/nomad-simulations
1 participant
@JosePizarro3