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Pull requests: JuliaMolSim/DFTK.jl

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Pull requests list

Bump julia-actions/setup-julia from 1 to 2 dependencies Pull requests that update a dependency file
#1063 by dependabot bot was merged Feb 17, 2025 Loading…
Minor optimization of FFTGrid initialization
#1062 by abussy was merged Feb 19, 2025 Loading…
8
Port XC term instantiation and forces to GPU
#1061 by abussy was merged Feb 19, 2025 Loading…
21
Enable GPU pre-compilation
#1060 by mfherbst was merged Feb 14, 2025 Loading…
4
Enable GPU pre-compilation
#1058 by abussy was closed Feb 14, 2025 Loading…
3
Use DifferentationInterface instead of DiffResults
#1057 by Technici4n was merged Feb 7, 2025 Loading…
4
Enable AtomicLocal term computation on the GPU
#1056 by abussy was merged Feb 12, 2025 Loading…
24
Fix energy cutoff smearing example
#1055 by niklasschmitz was merged Feb 6, 2025 Loading…
1
Change default to ResponseOptions(verbose=true)
#1053 by niklasschmitz was merged Feb 4, 2025 Loading…
1
Drop ChainRulesCore dependency
#1051 by niklasschmitz was merged Jan 29, 2025 Loading…
CompatHelper: bump compat for KrylovKit to 0.9, (keep existing compat)
#1050 by github-actions bot was merged Jan 26, 2025 Loading…
Start deprecating DFTK-bundled pseudopotential repository
#1047 by mfherbst was merged Jan 10, 2025 Loading…
Add phonon example
#1046 by mfherbst was merged Jan 3, 2025 Loading…
1
Calculator calls interpolate for near-matching density
#1045 by mfherbst was merged Jan 3, 2025 Loading…
Automatically use rcut from PseudoFamily when possible
#1044 by Technici4n was merged Jan 2, 2025 Loading…
5
Move from IterativeSolvers to KrylovKit
#1043 by mfherbst was merged Dec 31, 2024 Loading…
3
Small updates to harmonise with new PseudoLibrary
#1042 by mfherbst was merged Dec 28, 2024 Loading…
Expose supersampling in PlaneWaveBasis interface
#1041 by mfherbst was merged Dec 25, 2024 Loading…
Mention response and DFPT more prominently
#1039 by mfherbst was merged Dec 21, 2024 Loading…
3
Be more conservative when selecting initial number of bands
#1038 by mfherbst was merged Dec 23, 2024 Loading…
4
Minor optimization of the LOBPCG solver
#1037 by abussy was merged Feb 5, 2025 Loading…
43
Minor optimization of nonlocal term
#1036 by abussy was merged Dec 19, 2024 Loading…
12
CompatHelper: bump compat for AtomsBase to 0.5, (keep existing compat)
#1034 by github-actions bot was closed Dec 12, 2024 Loading…
Update to AtomsBase 0.5
#1033 by mfherbst was merged Dec 12, 2024 Loading…
Enable force calculations on GPU runs
#1031 by abussy was merged Dec 5, 2024 Loading…
1
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