DFTK.jl Files

DFTK v0.7.21

Diff since v0.7.20

Merged pull requests:

• Update to PseudoPotentialIO 0.3 (#1160) (@Technici4n)
• Virtual crystal approximation (#1178) (@mfherbst)
• Port stress/response calculations to the GPU (#1187) (@abussy)
• Multi U (#1192) (@fsicignano)
• Enable parse_system for systems with Dual positions (#1214) (@nathanaelbosch)
• mGGA optimizations and GPU porting (#1217) (@abussy)
• Generalize all GPU tests for AMD (#1219) (@abussy)
• Enable checkpointing of meta-GGA calculations (#1220) (@mfherbst)
• Update citation with journal number (#1221) (@niklasschmitz)
• Update JULIA_DEPOT_PATH suggestion (#1224) (@Technici4n)
• PspUpf: cleanup dead code and comment that pswfcs are now used (#1234) (@Technici4n)
• Fix kernel self-adjointness tests to use k-weighted inner product (#1236) (@niklasschmitz)
• Add custom inner product support to CG solver (#1239) (@Copilot)
• Update publication entries (#1240) (@niklasschmitz)
• Disable chunking for stresses (#1244) (@Technici4n)
• Fix flaky tests in hessian.jl (#1245) (@niklasschmitz)
• Bump version to 0.7.21 (#1247) (@niklasschmitz)

Closed issues:

• GPU performance issues (#794)
• GPU TODO list (#798)
• AD wrong with symmetries (#817)
• Some characters in https://docs.dftk.org/dev/developer/symmetries/#Crystal-symmetries are not rendered (#871)
• Elastic constants (#884)
• Check normalization of pseudo wave functions (#967)
• Band structure calculations and SCF restarts wrong for meta-GGA functionals (partial fix available) (#1065)
• No symmetries for Γ-point calculations (#1095)
• parse_system fails with ForwardDiff.Dual positions when lattice is Float64 (#1213)
• Forces for meta-GGA are not implemented (#1218)
• Set up Copilot instructions (#1232)
• Use k-weighted weighted dot product in cg (#1238)