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

[release] v7.6.0 #1012

Merged
merged 6 commits into from
Aug 21, 2024
Merged

[release] v7.6.0 #1012

merged 6 commits into from
Aug 21, 2024

Conversation

toxa81
Copy link
Collaborator

@toxa81 toxa81 commented Jul 18, 2024

TODO:

@toxa81 toxa81 self-assigned this Jul 18, 2024
@mtaillefumier
Copy link
Collaborator

cp2k is ready for the new release. the toolchain is updated as well. Just need to update the spack recipe

@abussy
Copy link
Collaborator

abussy commented Aug 8, 2024

It would be nice if we squeeze PR #1016 in this release. We are getting close to a first integration of SIRIUS in DFTK, and the changes to the API will need to be officially released in order to create a SIRIUS.jl package.

@toxa81 toxa81 marked this pull request as ready for review August 20, 2024 13:26
Copy link
Collaborator

@mtaillefumier mtaillefumier left a comment

Choose a reason for hiding this comment

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

I am good with it as soon as this PR is ready for merging. I will update cp2k build system after the tag is created.

Copy link
Collaborator

@RMeli RMeli left a comment

Choose a reason for hiding this comment

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

Happy to help with the Spack package(s) once the release is done.

Copy link
Collaborator

@simonpintarelli simonpintarelli left a comment

Choose a reason for hiding this comment

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

I've added an update related to spla (copied from spack upstream). The rest looks good to me.

@toxa81 toxa81 merged commit 21c8fd5 into develop Aug 21, 2024
3 checks passed
@toxa81 toxa81 deleted the release/7.6.0 branch August 21, 2024 12:13
abussy pushed a commit to abussy/SIRIUS that referenced this pull request Oct 9, 2024
Summary of changes:
- update main licence to BSD 3-clause and simplify licence boilerplate in the sources
- list of authors and contributors
- generate header file with API functions for Julia bindings
- direct reading of XML UPF-v2 files using pugixml library
- cleanup of tests and unit tests
- introduce real_occupation_matrix setting to enforce Hubbard matrix to be strictly real
- add pseudopotential radial grid cutoff as a parameter instead of a hardcoded 10 a.u. value
- add a code to generate smooth initial magnetisation at a slightly higher initialisation cost
- 'atom' utility is updated to generate high-accuracy LAPW species
- switch to GSL ODE solver for radial equation
- 3-rd order radial derivatives for LAPW functions
- API to set local and non-local occupancy matrices
- API to return major, minor version and revision
- issue a warning for non-optimal k-parallelization
- remove unused input parameters from the schema and move some input parameters to a more logical location
- use strong type for more indices
- iterator over split index
- save magnetisation in JSON output

Fixes:
- sirius_add_hubbard_atom_pair() contained a bug
- init_atoms_to_grid_idx() is now called only in magnetic case
- performance fix for symmetrisation of muffin-tin functions and occupation matrices
- bug-fix in IORA o1 radial integrals
- sirius_set_nonlocal_occupation_matrix(): count spin index starting from 0
- sirius_get_wave_functions(): handle spin index properly 
- linear solver for metals now properly handles k and k+q occupancies
- compute and print DFT total energy and free energy separately
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

Successfully merging this pull request may close these issues.

5 participants