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

Update to DFTK 0.7.6 #28

Merged
merged 4 commits into from
Jan 13, 2025
Merged

Update to DFTK 0.7.6 #28

merged 4 commits into from
Jan 13, 2025

Conversation

Technici4n
Copy link
Collaborator

@Technici4n Technici4n commented Dec 20, 2024 •
edited
Loading

The main change is the new pseudopotential format. Pseudos are now passed in a top-level object:

{
  "pseudopotentials": {
    "X": "pseudo_X.upf",
    "Y": "pseudo_Y.upf",
    "$kwargs": {
      // Can be used to pass extra kwargs (optional)
    }
  }
}

mfherbst
mfherbst reviewed Dec 20, 2024
View reviewed changes
Copy link
Member

@mfherbst mfherbst left a comment

Choose a reason for hiding this comment

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

Looks pretty reasonable to me, actually ...

src/AiidaDFTK.jl Outdated Show resolved Hide resolved
test/runtests.jl Show resolved Hide resolved
@Technici4n Technici4n requested a review from mfherbst January 13, 2025 08:34
mfherbst
mfherbst reviewed Jan 13, 2025
View reviewed changes
Copy link
Member

@mfherbst mfherbst left a comment

Choose a reason for hiding this comment

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

nits

test/runtests.jl Outdated Show resolved Hide resolved
test/runtests.jl Outdated Show resolved Hide resolved
@Technici4n Technici4n changed the title Update to DFTK 0.7.3 Update to DFTK 0.7.6 Jan 13, 2025
@mfherbst mfherbst merged commit 78d22ac into master Jan 13, 2025
5 checks passed
@mfherbst mfherbst deleted the dftk-update branch January 13, 2025 16:21
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Reviewers

@mfherbst mfherbst mfherbst left review comments

Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

Successfully merging this pull request may close these issues.
2 participants
@Technici4n @mfherbst