Releases: JuliaMolSim/DFTK.jl
Releases · JuliaMolSim/DFTK.jl
v0.3.4
DFTK v0.3.4
Merged pull requests:
v0.3.3
v0.3.2
DFTK v0.3.2
Closed issues:
- How to verify a PlaneWaveBasis has been updated? (#445)
Merged pull requests:
v0.3.1
DFTK v0.3.1
Closed issues:
- Proper type stability (#60)
- Decide on r_to_G vs from_fourier().real (#311)
- Rethink RealFourierArray (#313)
- Data structure for
ρ
andρspin
(#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
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
Closed issues:
- Energy Calculation Discrepency Between Primitive Cell and Conventional Cell (#421)
Merged pull requests:
v0.2.7
DFTK v0.2.7
Closed issues:
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
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
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
Closed issues:
Merged pull requests: