Search results

Speedup XC instantiation by cutting NLCCs

performancePerformance regression or performance-relatedPerformance regression or performance-related

Status: Open.

#1332 In JuliaMolSim/DFTK.jl;

· Technici4n opened on Jun 24, 2026

Better multithreading in basis construction

Status: Open.

#1326 In JuliaMolSim/DFTK.jl;

· Technici4n opened on Jun 17, 2026

Remove negative ρcore warnings

Status: Open.

#1324 In JuliaMolSim/DFTK.jl;

· Technici4n opened on Jun 17, 2026

Refactor coulomb.jl

Status: Open.

#1322 In JuliaMolSim/DFTK.jl;

· antoine-levitt opened on Jun 12, 2026

Store symmetry group metadata in Model to avoid re-passing magnetic_moments

Status: Open.

#1307 In JuliaMolSim/DFTK.jl;

· niklasschmitz opened on Apr 19, 2026

MPI and geometry optimization

Status: Open.

#1295 In JuliaMolSim/DFTK.jl;

· Technici4n opened on Apr 3, 2026

Pre-compilation is mostly broken on GPUs

Status: Open.

#1278 In JuliaMolSim/DFTK.jl;

· abussy opened on Mar 3, 2026

Making noncollinear calculation (spin_polarization=:full) enabled/supported

Status: Open.

#1272 In JuliaMolSim/DFTK.jl;

· physarief78 opened on Feb 28, 2026

Should PSP functions be vectorized by default?

Status: Open.

#1270 In JuliaMolSim/DFTK.jl;

· abussy opened on Feb 26, 2026

Consider using SphericalBesselTransforms.jl for log-grid pseudos

good second issue

Status: Open.

#1258 In JuliaMolSim/DFTK.jl;

· azadoks opened on Feb 19, 2026

Implement symmetries for phonon calculation

Status: Open.

#1249 In JuliaMolSim/DFTK.jl;

· antoine-levitt opened on Feb 8, 2026

Bands Unfolding Technique for DFTK.jl

Status: Open.

#1235 In JuliaMolSim/DFTK.jl;

· physarief78 opened on Jan 20, 2026