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Pull requests: JuliaMolSim/DFTK.jl

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Pull requests list

Port XC term instantiation and forces to GPU
#1061 opened Feb 14, 2025 by abussy Loading…
Enable GPU pre-compilation
#1060 opened Feb 14, 2025 by mfherbst Loading…
Fix Fermi level variation at zero temperature
#1059 opened Feb 11, 2025 by niklasschmitz • Draft
1 of 2 tasks
4
Fix ForwardDiff for lattice strain DFPT response
#1054 opened Feb 5, 2025 by niklasschmitz • Draft
2 of 4 tasks
4
Add more convergence history to scfres
#1049 opened Jan 15, 2025 by ClementineBarat Loading…
13
Inexact Krylov for linear response
#1027 opened Nov 25, 2024 by bonans Loading…
4
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
CompatHelper: bump compat for IntervalArithmetic in [weakdeps] to 0.22, (keep existing compat)
#981 opened Jun 7, 2024 by github-actions bot Loading…
Tweak bookkeeping in LOBPCG
#980 opened Jun 5, 2024 by antoine-levitt Loading…
1
5
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
14
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
regression tests & benchmark
#929 opened Dec 12, 2023 by epolack • Draft
5 of 12 tasks
1
3
Fix compute_fermi_level for FermiZeroTemperature and collinear spins
#928 opened Dec 12, 2023 by ClementineBarat • Draft
14
Support isolated systems
#913 opened Nov 23, 2023 by epolack • Draft
1
New AtomicPotentials.jl + PseudoPotentialIO.jl backend
#877 opened Aug 29, 2023 by azadoks • Draft
2
Experimental AMDGPU support gpu Label for GPU-related issues
#858 opened May 17, 2023 by mfherbst • Draft
7
Rewrite Wannier interface
#854 opened May 11, 2023 by qiaojunfeng Loading…
36
Multicomponents breaking Breaks public API and requires major version bump
#851 opened Apr 20, 2023 by epolack Loading…
1 task
54
CompatHelper: bump compat for PseudoPotentialIO to 0.2, (keep existing compat)
#836 opened Mar 21, 2023 by github-actions bot Loading…
WIP: Filter the symmetries when using ForwardDiff
#819 opened Feb 10, 2023 by antoine-levitt • Draft
Adaptive Sternheimer tolerance for solve_Ω_plus_K
#737 opened Sep 28, 2022 by mfherbst Loading…
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