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Pull requests: JuliaMolSim/DFTK.jl

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Pull requests list

First draft of Pcdiis acceleration for SCF iterations including exact exchange
#1319 opened May 26, 2026 by j-mangold Loading…
4
Fix differentiation of nonlocal projectors at p=0 by switching to solid harmonics
#1318 opened May 13, 2026 by Technici4n Collaborator Loading…
24
Use time reversal symmetry in kpoint reduction
#1317 opened May 8, 2026 by antoine-levitt Member Loading…
7
Add breaks_TRS term predicate and guard compute_dynmat
#1316 opened May 7, 2026 by antoine-levitt Member Loading…
3 tasks
8
Add a CONTRIBUTING.md guide (and an example on the README)
#1315 opened May 3, 2026 by antoine-levitt Member Loading…
8
Add NLCC support for phonon computations
#1311 opened Apr 26, 2026 by Technici4n Collaborator Loading…
20
[WIP] Additional exx kernels: Voxel averaged and Wigner-Seitz truncation
#1282 opened Mar 11, 2026 by toschaefer Contributor Loading…
40
Noncollinear (spin_polarization=:full) calculation added
#1273 opened Mar 1, 2026 by physarief78 Loading…
6
Adding DFTKMakieExt.jl & BandsUnfold.jl
#1264 opened Feb 24, 2026 by physarief78 • Draft
4
Optimizing XC instantiation for GPUs
#1262 opened Feb 20, 2026 by abussy Collaborator Loading…
36
Update Optim to version 2
#1255 opened Feb 11, 2026 by mfherbst Member • Draft
Use symmetry for phonon modes calculations
#1251 opened Feb 8, 2026 by antoine-levitt Member • Draft
1
Advertise ACWF results
#1231 opened Jan 15, 2026 by Technici4n Collaborator • Draft
5
Add example solving -div(a∇u)=f using DivAgradOperator with general inclusions
#1228 opened Jan 14, 2026 by Copilot AI • Draft
13 tasks done
1
@antoine-levitt
37
CompatHelper: bump compat for Optim to 2, (keep existing compat)
#1222 opened Jan 10, 2026 by github-actions Bot Loading…
Inject GPU segments in the @timing macro
#1199 opened Dec 4, 2025 by Technici4n Collaborator • Draft
3 tasks
Updates for isbits functionals
#1188 opened Nov 11, 2025 by Technici4n Collaborator • Draft
12
Balancing strategy example
#1174 opened Oct 20, 2025 by gkemlin Collaborator Loading…
1
Try adding downgrade CI
#1168 opened Oct 10, 2025 by Technici4n Collaborator • Draft
2
CompatHelper: bump compat for IntervalArithmetic in [weakdeps] to 1, (keep existing compat)
#1152 opened Sep 21, 2025 by github-actions Bot Loading…
[WIP] State refactor
#1142 opened Sep 4, 2025 by Technici4n Collaborator • Draft
15
Ultrasoft pseudopotentials
#1125 opened Jul 29, 2025 by Technici4n Collaborator • Draft
23
Reduce RAM usage of nonlocal term
#1088 opened Apr 30, 2025 by Technici4n Collaborator Loading…
1 of 4 tasks
1
21
Fix Fermi level variation at zero temperature
#1059 opened Feb 11, 2025 by niklasschmitz Collaborator • Draft
1 of 2 tasks
4
Add more convergence history to scfres
#1049 opened Jan 15, 2025 by ClementineBarat Contributor Loading…
13
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