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

TODO list: documentations #3

Open
15 tasks done
WuyihanVictor opened this issue Aug 31, 2023 · 0 comments
Open
15 tasks done

TODO list: documentations #3

WuyihanVictor opened this issue Aug 31, 2023 · 0 comments

Comments

@WuyihanVictor
Copy link
Collaborator

WuyihanVictor commented Aug 31, 2023 •
edited
Loading

Planed to write 4 jupyter notebooks:

1. Setup

  • Julia:
    • DFTK
    • AiidaDFTK
  • Python:
    • aiida-core
    • aiida-DFTK plugin
    • computer
    • code
    • pseudo

2. First calculation

  • Silicon example from DFTK
    • structure
    • code
    • pseudo
    • kpoints
    • parameters

3. First base workchain

  • based on previous Si calculation

4. First common workflow (optional)

  • MoS2 example
    • setup DFTK aiida-common-workflow plugin
    • protocol
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
1 participant
@WuyihanVictor