Skip to content

Sync with upstream#8

Merged
toschaefer merged 52 commits intotoschaefer:masterfrom
JuliaMolSim:master
Mar 6, 2026
Merged

Sync with upstream#8
toschaefer merged 52 commits intotoschaefer:masterfrom
JuliaMolSim:master

Conversation

@toschaefer
Copy link
Owner

@toschaefer toschaefer commented Mar 6, 2026

No description provided.

dependabot bot and others added 30 commits November 24, 2025 12:25
@dependabot
Bump actions/checkout from 5 to 6 (#1193)
6ab0124 
Bumps [actions/checkout](https://github.com/actions/checkout) from 5 to 6.
- [Release notes](https://github.com/actions/checkout/releases)
- [Changelog](https://github.com/actions/checkout/blob/main/CHANGELOG.md)
- [Commits](actions/checkout@v5...v6)

---
updated-dependencies:
- dependency-name: actions/checkout
  dependency-version: '6'
  dependency-type: direct:production
  update-type: version-update:semver-major
...

Signed-off-by: dependabot[bot] <support@github.com>
Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
@Technici4n
Utilities to estimate RAM usage (#1194)
90695a3
@Technici4n
Exclude Julia pre-releases from CI (#1196)
6b4cc02 
It's too early in the 1.13 lifecycle...
@mfherbst
Option to print memory statistics during SCF (by default off) (#1195)
f37b227
@mfherbst
Amend documentation about recommended numerical parameters (#1197)
31010fb
@niklasschmitz
Add AD-DFPT bibtex (#1198)
29a83c1
@Technici4n
Add some timings for refinement (#1200)
3d74861
@abussy
Workaround for AMDGPU 5-argument mul! (#1202)
b7b51d6
@niklasschmitz
Add assertion in transfer_blochwave for k-points length (#1203)
b4a5872
@dependabot
Bump actions/upload-artifact from 5 to 6 (#1211)
1685762 
Bumps [actions/upload-artifact](https://github.com/actions/upload-artifact) from 5 to 6.
- [Release notes](https://github.com/actions/upload-artifact/releases)
- [Commits](actions/upload-artifact@v5...v6)

---
updated-dependencies:
- dependency-name: actions/upload-artifact
  dependency-version: '6'
  dependency-type: direct:production
  update-type: version-update:semver-major
...

Signed-off-by: dependabot[bot] <support@github.com>
Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
@github-actions
CompatHelper: bump compat for ASEconvert in [extras] to 0.2, (keep ex…
7b02540 
…isting compat) (#1209)

Co-authored-by: CompatHelper Julia <compathelper_noreply@julialang.org>
@Technici4n
Fix memory usage estimate (#1204)
366a117
@Technici4n @mfherbst
Docs: Move background to end, add cross-links between pages (#1207)
bd89a02 
Co-authored-by: Michael F. Herbst <info@michael-herbst.com>
@mfherbst @niklasschmitz
Add tutorial for mathematically-minded users (#1212)
2af8a68 
Co-authored-by: Niklas Schmitz <niklas.f.schmitz@gmail.com>
@niklasschmitz @mfherbst
Add more API crosslinks to the Docs (#1205)
ff79a50 
Co-authored-by: Michael F. Herbst <info@michael-herbst.com>
@abussy
Update GPU docs (#1216)
2039a5e
@Technici4n @mfherbst
Optimize symmetries_preserving_kgrid for MonkhorstPack (#1215)
85669b7 
Co-authored-by: Michael F. Herbst <info@michael-herbst.com>
@nathanaelbosch @mfherbst
Enable parse_system for systems with Dual positions (#1214)
4b1dd15 
Co-authored-by: Michael F. Herbst <info@michael-herbst.com>
@abussy @mfherbst
mGGA optimizations and GPU porting (#1217)
aa0b24c 
Co-authored-by: Michael F. Herbst <info@michael-herbst.com>
@abussy @mfherbst
Generalize all GPU tests for AMD (#1219)
0f80351 
Co-authored-by: Michael F. Herbst <info@michael-herbst.com>
@mfherbst
Virtual crystal approximation (#1178)
76be979
@mfherbst
Checkpointing for meta-GGA calculations (#1220)
7141a83
@niklasschmitz
Add publication details to CITATION.bib (#1221)
49fe0b3
@fsicignano
Multi U (#1192)
6a36ac6
@Technici4n
Update JULIA_DEPOT_PATH suggestion (#1224)
74b728a
@abussy @Technici4n @mfherbst
Port stress/response calculations to the GPU (#1187)
d8d425a 
Co-authored-by: Bruno Ploumhans <13494793+Technici4n@users.noreply.github.com>
Co-authored-by: Michael F. Herbst <info@michael-herbst.com>
@Technici4n
PspUpf: cleanup dead code and comment that pswfcs are now used (#1234)
8a70f9a
@niklasschmitz
Fix kernel self-adjointness tests to use k-weighted inner product (#1236
af5f56a 
)
Add custom inner product support to CG solver (#1239)
f473ab0
@niklasschmitz
Update publication entries (#1240)
99fd980
niklasschmitz and others added 22 commits January 26, 2026 15:23
@niklasschmitz
Fix flaky tests in hessian.jl (#1245)
ed9d38c 
* Use DFTK.random_orbitals for hessian tests

* Remove incosistent small fft_size from self-adjointness related tests
@Technici4n
Disable chunking for stresses (#1244)
91aff12
@Technici4n
Update to PseudoPotentialIO 0.3 (#1160)
44cfe84
@niklasschmitz
Bump version to 0.7.21 (#1247)
5466c23 
To make a release for PseudopotentialIO 0.3.1
@nathanaelbosch
Faster doc building by decoupling Literate.jl and Documenter.jl (#1208)
93757d0
@abussy
Extend MPI tests to ForwardDiff (#1248)
d42d657
@antoine-levitt
Add dependency citations and reorganize documentation into separate p…
9f049a8 
…ages (#1253)

* Initial plan

* Add citations for Libxc and other DFTK dependencies to documentation

Co-authored-by: antoine-levitt <88065+antoine-levitt@users.noreply.github.com>

* Fix grammar in PseudoDojo citation

Co-authored-by: antoine-levitt <88065+antoine-levitt@users.noreply.github.com>

* Address review feedback: update intro text and remove additional resources section

Co-authored-by: antoine-levitt <88065+antoine-levitt@users.noreply.github.com>

* Split publications page into two separate pages: publications and research

Co-authored-by: antoine-levitt <88065+antoine-levitt@users.noreply.github.com>

* Address review feedback: remove subsection headers, remove PseudoDojo, add research page reference

Co-authored-by: antoine-levitt <88065+antoine-levitt@users.noreply.github.com>

---------

Co-authored-by: copilot-swe-agent[bot] <198982749+Copilot@users.noreply.github.com>
Co-authored-by: antoine-levitt <88065+antoine-levitt@users.noreply.github.com>
@niklasschmitz
Fix equation typo (#1256)
58f92b6
@abussy @mfherbst
Consistent used of basis.comm_kpts (#1241)
a1308a1 
Co-authored-by: Michael F. Herbst <info@michael-herbst.com>
@CamilleH5
Fix typos in self_consistent_field docs (#1257)
56553e5
@abussy
Port AtomicLocal integration to GPU (#1163)
b6880b8
@abussy
Fix architecture(x::AbstractArray) function (#1260)
b5b22c7
@mfherbst @BKaperick @toschaefer
First minimal exact exchange and Hartree-Fock (#1261)
5fcbdb4 
Co-authored-by: bkaperick <bryankaperick@gmail.com>
Co-authored-by: Tobias Schaefer <tobias.schaefer@mailbox.org>
@mfherbst
Add interface and tests for hybrid functionals (#1263)
11b5846
@Technici4n @mfherbst
Use AD to compute xc kernels (#1259)
96e5542 
Co-authored-by: Michael F. Herbst <info@michael-herbst.com>
@Technici4n
Optimize Ω+K a little (#1266)
77d57ba
@Technici4n
Fix printing only on the master rank (#1268)
b3c1e9a 
Regression introduced in a1308a1.
@github-actions @mfherbst
CompatHelper: bump compat for PseudoPotentialData to 0.3, (keep exist…
97f47e5 
…ing compat) (#1267)

Co-authored-by: Michael F. Herbst <info@michael-herbst.com>
@mfherbst
Remove dependency on Polynomials package (#1269)
7405def
@dependabot
Bump actions/upload-artifact from 6 to 7 (#1274)
bde49ca 
Bumps [actions/upload-artifact](https://github.com/actions/upload-artifact) from 6 to 7.
- [Release notes](https://github.com/actions/upload-artifact/releases)
- [Commits](actions/upload-artifact@v6...v7)

---
updated-dependencies:
- dependency-name: actions/upload-artifact
  dependency-version: '7'
  dependency-type: direct:production
  update-type: version-update:semver-major
...

Signed-off-by: dependabot[bot] <support@github.com>
Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
@abussy
Fix tests failing with TestItemRunner.run_tests (#1279)
12c6ecf
@toschaefer @mfherbst @BKaperick
Screened Coulomb and range-separated hybrid functionals (#1223)
29c6380 
Co-authored-by: Michael F. Herbst <info@michael-herbst.com>
Co-authored-by: bkaperick <bryankaperick@gmail.com>
@toschaefer toschaefer merged commit 2db40bc into toschaefer:master Mar 6, 2026
7 of 8 checks passed
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Reviewers

No reviews

Assignees

No one assigned

Labels

None yet

Projects

None yet

Milestone

No milestone

Development

Successfully merging this pull request may close these issues.

10 participants

@toschaefer @mfherbst @niklasschmitz @JuliaRegistrator @Technici4n @abussy @nathanaelbosch @fsicignano @CamilleH5