v0.7.10

DFTK v0.7.10

Diff since v0.7.9

Merged pull requests:

• Experimental AMDGPU support (#858) (@mfherbst)
• Tweak bookkeeping in LOBPCG (#980) (@antoine-levitt)
• Quickfix: Add kinetic energy density to places (#1069) (@mfherbst)
• Fix GPU runs (#1071) (@abussy)
• Cleanup CI (#1072) (@mfherbst)
• Extend GPU documentation (#1073) (@mfherbst)

Closed issues:

• Eigensolver not converged (#979)

v0.7.9

DFTK v0.7.9

Diff since v0.7.8

Merged pull requests:

• Minor optimization of the LOBPCG solver (#1037) (@abussy)
• Drop ChainRulesCore dependency (#1051) (@niklasschmitz)
• Change default to ResponseOptions(verbose=true) (#1053) (@niklasschmitz)
• Fix energy cutoff smearing example (#1055) (@niklasschmitz)
• Enable AtomicLocal term computation on the GPU (#1056) (@abussy)
• Use DifferentationInterface instead of DiffResults (#1057) (@Technici4n)
• Enable GPU pre-compilation (#1060) (@mfherbst)
• Port XC term instantiation and forces to GPU (#1061) (@abussy)
• Minor optimization of FFTGrid initialization (#1062) (@abussy)
• Bump julia-actions/setup-julia from 1 to 2 (#1063) (@dependabot[bot])

v0.7.8

DFTK v0.7.8

Diff since v0.7.7

Merged pull requests:

• CompatHelper: bump compat for KrylovKit to 0.9, (keep existing compat) (#1050) (@github-actions[bot])

v0.7.7

DFTK v0.7.7

Diff since v0.7.6

Merged pull requests:

• CompatHelper: bump compat for GPUArraysCore to 0.2, (keep existing compat) (#1008) (@github-actions[bot])
• Start deprecating DFTK-bundled pseudopotential repository (#1047) (@mfherbst)

v0.7.6

DFTK v0.7.6

Diff since v0.7.5

Merged pull requests:

• Move from IterativeSolvers to KrylovKit (#1043) (@mfherbst)
• Automatically use rcut from PseudoFamily when possible (#1044) (@Technici4n)
• Calculator calls interpolate for near-matching density (#1045) (@mfherbst)
• Add phonon example (#1046) (@mfherbst)

Closed issues:

• Phonon example (#1040)

v0.7.5

DFTK v0.7.5

Diff since v0.7.4

Merged pull requests:

• Be more conservative when selecting initial number of bands (#1038) (@mfherbst)
• Expose supersampling in PlaneWaveBasis interface (#1041) (@mfherbst)
• Small updates to harmonise with new PseudoLibrary (#1042) (@mfherbst)

v0.7.4

DFTK v0.7.4

Diff since v0.7.3

Merged pull requests:

• Minor optimization of nonlocal term (#1036) (@abussy)
• Mention response and DFPT more prominently (#1039) (@mfherbst)

v0.7.3

DFTK v0.7.3

Diff since v0.7.2

Merged pull requests:

• Update to AtomsBase 0.5 (#1033) (@mfherbst)

Closed issues:

• Cannot import Materials Project CIF files (#1035)

v0.7.2

DFTK v0.7.2

Diff since v0.7.1

Merged pull requests:

• Speed-up symmetrize_ρ (#1025) (@abussy)
• Change DFTK thread count to a runtime setting (#1028) (@Technici4n)
• Enable force calculations on GPU runs (#1031) (@abussy)

Closed issues:

• Setting a >1 threading preference will trigger a recompilation and make it fail (#1012)

v0.7.1

DFTK v0.7.1

Diff since v0.7.0

Merged pull requests:

• No longer allow high-level model construction without pseudos (#1030) (@mfherbst)