v0.3.4

DFTK v0.3.4

Diff since v0.3.3

Merged pull requests:

• interpolation from a basis to a smaller basis (#447) (@gkemlin)
• Potential mixing (#450) (@mfherbst)
• Remove BlockArrays workaround (#458) (@antoine-levitt)
• Small minor fixes in docs and dependencies (#462) (@mfherbst)

v0.3.3

DFTK v0.3.3

Diff since v0.3.2

Closed issues:

• Use ETSF nanoquanta file structure for silicon_runners.jl (#26)
• Thoughts on a New Package (#373)
• Comparison of DFTK vs QE for magnetic PrNiO3 (#434)
• Binder tutorial issue (#448)
• Timing regression due to #442 (#452)

Merged pull requests:

• Workround for timing regression (#457) (@mfherbst)

v0.3.2

DFTK v0.3.2

Diff since v0.3.1

Closed issues:

• How to verify a PlaneWaveBasis has been updated? (#445)

Merged pull requests:

• Fix binder setup (#449) (@mfherbst)
• Prioritise DFTK-related packages in Binder Manifest (#451) (@mfherbst)
• Performance workaround for BlockArrays (#453) (@antoine-levitt)
• Undo performance workaround for newer version of BlockArrays (#454) (@github-actions[bot])

v0.3.1

DFTK v0.3.1

Diff since v0.3.0

Closed issues:

• Proper type stability (#60)
• Decide on r_to_G vs from_fourier().real (#311)
• Rethink RealFourierArray (#313)
• Data structure for ρ and ρspin (#320)
• Use of Measurements.jl in DFTK (#417)
• Magnetism warning (#438)
• Optimize linear algebra in LOBPCG (#441)

Merged pull requests:

• Bail out in density guess if magnetisation is too large (#439) (@mfherbst)
• Non-allocating dot in kinetic (#440) (@antoine-levitt)
• Use BlockArrays in LOBPCG (#442) (@antoine-levitt)

v0.3.0

DFTK v0.3.0

Diff since v0.2.8

Closed issues:

• Remove using GenericLinearAlgebra warning when GenericLinearAlgebra is already defined (#429)
• Documentation for spin not up to date (#436)

Merged pull requests:

• Remove RealFourierArray and refactor internal density datastructures (#413) (@antoine-levitt)
• Refactor damping out of mixing datastructures (#426) (@mfherbst)
• Remove remaining from_fourier (#427) (@gkemlin)
• Remove using GenericLinearAlgebra warning when GenericLinearAlgebra is already defined (#430) (@mfherbst)
• CompatHelper: bump compat for "MPI" to "0.18" (#432) (@github-actions[bot])
• Add RWTH Aachen funding (#435) (@mfherbst)
• Extra forces test for magnetic ground state (#437) (@mfherbst)

v0.2.8

DFTK v0.2.8

Diff since v0.2.7

Closed issues:

• Energy Calculation Discrepency Between Primitive Cell and Conventional Cell (#421)

Merged pull requests:

• CompatHelper: bump compat for "MPI" to "0.17" (#420) (@github-actions[bot])
• Add a nice introductory DFT reference article (#422) (@mfherbst)
• Documentation for supported input and output formats (#423) (@mfherbst)
• Collinear spin GGA kernel (#424) (@mfherbst)

v0.2.7

DFTK v0.2.7

Diff since v0.2.6

Closed issues:

• Integrate with Xtals.jl (#389)
• dVol as a field (#414)
• Pymatgen namespaces change v2022.0.0 (#418)

Merged pull requests:

• Do a Rayleigh-Ritz at the end of direct minimization (#411) (@antoine-levitt)
• Fix GGA non-spin-polarised XC kernel (#412) (@mfherbst)
• Replace ForwardDiff by manual forces (#415) (@niklasschmitz)
• CompatHelper: bump compat for "Polynomials" to "2.0" (#416) (@github-actions[bot])
• Suppress conditional package load warnings (#419) (@mfherbst)

v0.2.6

DFTK v0.2.6

Diff since v0.2.5

Closed issues:

• Support VTK output (#147)

Merged pull requests:

• Write SCF results to VTK files (#392) (@Dsantra92)
• Support saving results for MPI-parallelised runs (#410) (@mfherbst)

v0.2.5

DFTK v0.2.5

Diff since v0.2.4

Closed issues:

• Windows support (#357)

Merged pull requests:

• Windows support (#398) (@mfherbst)
• Psp refactor (#401) (@antoine-levitt)
• Update ewald.jl (#403) (@cyborg1995)
• Better precision in divided differences (#404) (@antoine-levitt)
• Use Unitful for all unit-related busyness in DFTK (#405) (@mfherbst)
• Add CITATION.bib (#408) (@mfherbst)

v0.2.4

DFTK v0.2.4

Diff since v0.2.3

Closed issues:

• Timing of threaded parts (#395)
• PSP Files For Missing Elements (#397)

Merged pull requests:

• Make GenericLinearAlgebra an optional dependency (#391) (@mfherbst)
• CompatHelper: bump compat for "AbstractFFTs" to "1.0" (#393) (@github-actions[bot])
• CompatHelper: bump compat for "IterativeSolvers" to "0.9" (#394) (@github-actions[bot])
• Make NCDatatests dependency optional (#396) (@mfherbst)