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Issues list

GeometryOptimization: minimize_energy! doesn't return the relaxed result of a lattice relaxation
#1066 opened Feb 23, 2025 by thomsen59
2
Band structure calculations and SCF restarts wrong for meta-GGA functionals bug Something isn't working
#1065 opened Feb 20, 2025 by aouinaayoub
4
HGH cleanup
#1064 opened Feb 17, 2025 by raphaelzstone
1
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
No way to plot bands written by save_bands
#1052 opened Jan 29, 2025 by Technici4n
4
Add more convergence history to scfres
#1049 opened Jan 15, 2025 by ClementineBarat Loading…
13
Saving scfres to JSON should pretty-print
#1048 opened Jan 15, 2025 by Technici4n
1
Stress computation can use a lot of RAM
#1032 opened Dec 10, 2024 by Technici4n
1
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
Multi-threading multiplication with Hamiltonian blocks yields wrong results
#1017 opened Nov 13, 2024 by jonas-pueschel
2
DFTK.Model <: AtomsBase.AbstractSystem
#1011 opened Oct 23, 2024 by rkurchin • Draft
1
4
Store form factors
#1009 opened Oct 18, 2024 by antoine-levitt
Should Model directly subtype AbstractSystem? discussion Discussion thread of broader scope
#1007 opened Oct 14, 2024 by rkurchin
1
3
PAW
#987 opened Jul 9, 2024 by antoine-levitt
14
Fast Bessel transform?
#986 opened Jul 9, 2024 by antoine-levitt
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
Eigensolver not converged bug Something isn't working
#979 opened Jun 5, 2024 by mfherbst
1
1
compute_bands doesn't work for a non-atomic system in 3D. bug Something isn't working
#976 opened May 24, 2024 by JaydevSR
2
Threading + MPI
#974 opened May 23, 2024 by antoine-levitt
7
Custom pseudopotential identifier fails on irrfbz_path
#968 opened Mar 20, 2024 by niklasschmitz
1
Check normalization of pseudo wave functions
#967 opened Mar 19, 2024 by antoine-levitt
Using Suppressor to silence tests
#957 opened Feb 8, 2024 by epolack • Draft
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