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Pull requests: JuliaMolSim/DFTK.jl

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Pull requests list

fix save_scfres fallback signature
#1296 opened Apr 3, 2026 by aouinaayoub Loading…
[WIP] Additional exx kernels: Voxel averaged and Wigner-Seitz truncation
#1282 opened Mar 11, 2026 by toschaefer Loading…
Noncollinear (spin_polarization=:full) calculation added
#1273 opened Mar 1, 2026 by physarief78 Loading…
6
Optimize AtomicNonlocal term for the GPU
#1265 opened Feb 24, 2026 by abussy Loading…
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 Loading…
21
Update Optim to version 2
#1255 opened Feb 11, 2026 by mfherbst • Draft
Use symmetry for phonon modes calculations
#1251 opened Feb 8, 2026 by antoine-levitt • Draft
1
Refactor SiliconLDA to explicitly import TestCases
#1243 opened Jan 25, 2026 by bitbroke Loading…
1
1
Advertise ACWF results
#1231 opened Jan 15, 2026 by Technici4n • 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 • Draft
3 tasks
Updates for isbits functionals
#1188 opened Nov 11, 2025 by Technici4n • Draft
12
Balancing strategy example
#1174 opened Oct 20, 2025 by gkemlin Loading…
1
Automate elastic_constants by AD-DFPT as a postprocessing
#1172 opened Oct 15, 2025 by niklasschmitz Loading…
3 of 5 tasks
16
Try adding downgrade CI
#1168 opened Oct 10, 2025 by Technici4n • 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 • Draft
15
Ultrasoft pseudopotentials
#1125 opened Jul 29, 2025 by Technici4n • Draft
23
Reduce RAM usage of nonlocal term
#1088 opened Apr 30, 2025 by Technici4n Loading…
1 of 4 tasks
1
21
Fix Fermi level variation at zero temperature
#1059 opened Feb 11, 2025 by niklasschmitz • Draft
1 of 2 tasks
4
Add more convergence history to scfres
#1049 opened Jan 15, 2025 by ClementineBarat Loading…
13
Move all PW basis k-point data to new KpointSet struct
#1021 opened Nov 19, 2024 by abussy • Draft
4
DFTK.Model <: AtomsBase.AbstractSystem
#1011 opened Oct 23, 2024 by rkurchin • Draft
1
4
ProTip! Exclude everything labeled bug with -label:bug.