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Pull requests: JuliaMolSim/DFTK.jl

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Pull requests list

ForwardDiff wrappers to reduce compilation time
#1182 opened Oct 27, 2025 by abussy Loading…
5
Virtual crystal pseudopotentials
#1178 opened Oct 21, 2025 by mfherbst • Draft
3 tasks
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 • Draft
2 of 5 tasks
5
Try adding downgrade CI
#1168 opened Oct 10, 2025 by Technici4n • Draft
2
Port AtomicLocal integration to GPU
#1163 opened Oct 7, 2025 by abussy Loading…
6
Update to PseudoPotentialIO 0.3
#1160 opened Oct 2, 2025 by Technici4n • Draft
Add Hubbard corrections and DFT+U
#1158 opened Sep 25, 2025 by fsicignano Loading…
209
CompatHelper: bump compat for Spglib to 1, (keep existing compat)
#1153 opened Sep 21, 2025 by github-actions bot Loading…
1
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
6
Ultrasoft pseudopotentials
#1125 opened Jul 29, 2025 by Technici4n • Draft
23
direct_minimization with Manopt.jl as a weak dependency
#1105 opened Jun 3, 2025 by kellertuer Loading…
7 tasks done
65
Reuse stored projectors in AtomicNonlocal forces
#1101 opened May 22, 2025 by abussy Loading…
3
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
Using Suppressor to silence tests
#957 opened Feb 8, 2024 by epolack • Draft
Lattice symmetries
#954 opened Feb 2, 2024 by epolack • Draft
1
1
Add initial exact exchange implementation
#942 opened Jan 4, 2024 by mfherbst • Draft
15
Consistently employ n_bands_converge
#940 opened Dec 28, 2023 by mfherbst • Draft
1 of 2 tasks
1
[WIP-WIP] BlochWaves structure
#931 opened Dec 14, 2023 by epolack • Draft
Fix compute_fermi_level for FermiZeroTemperature and collinear spins
#928 opened Dec 12, 2023 by ClementineBarat • Draft
14
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