Releases: JuliaMolSim/DFTK.jl
Releases · JuliaMolSim/DFTK.jl
v0.1.1
DFTK v0.1.1
Merged pull requests:
v0.1.0
DFTK v0.1.0
Merged pull requests:
- Split tutorial & misc changes (#238) (@antoine-levitt)
- Doc typos (#240) (@gkemlin)
v0.0.7
- Feature: Chi0 application including Sternheimer contributions (#158, #207, #217)
- Revamp of documentation (#196, #229, #233, #239)
- Bugfix: Semicore and fullcore swapped in
list_psp
(#197) - Performance Improvements in Hamiltonian application and LOBPCG (#198, #199, #204, #206)
- Automatic eigensolver tolerance adjustments for performance (#205)
- Forces bugfix (#209)
- Refactor PlaneWaveBasis (#210)
- Lock into US spelling inside the code (#212)
- Use default mixing parameters from Kresse Furtmüller paper (#216)
- Kpoint symmetry related cleanups and bugfixes (#222, #227, #234, #237)
- Ensure zero Kerker DC component (#223)
v0.0.6
- Retire scipy solver and optional IterativeSolver dependency (#150)
- Improve precompilation by precompiling generic FFT routines only when needed (#151)
- Documentation about definitions in the code (#152)
- Computation of independent-particle susceptibility (#154)
- Robuster pymatgen interfacing (#155)
- Band structure plotting with error bars (#156)
- Specify compatibilities of packages (#157, #181, #189, #190)
- Improvements to searching and loading psps (#183)
- Fixes for Julia 1.4 (#184)
- Interface to employ ASE atoms datastructure with DFTK (#188)
v0.0.5
- More high-level basis constructor (#120)
- Interface to run ABINIT calculations from DFTK datastructures (#121, #124)
- Fix bugs with symmetry deduction in Brillouin zone for kpoint sampling (#125, #135, #142)
- Flexible SCF convergence criteria (#126, #127)
- Implement higher AM projectors for HGH psps (#131)
- Implement Cohen Bergstresser model (#140)
- More flexible bandstructure plotter (#143)
- Bugfix for LDOS computation (#144)
- Major refactoring of terms backend, energies datastructure, magnetic field term (#130)
v0.0.4
- Direct minimization (#82)
- Refactor occupation and smearing (#95)
- FFT threading and thread-related performance improvements (#96)
- Parser for pymatgen
Structure
andLattice
objects to their DFTK equivalents (#100) - DFTK logos (#103)
- Refactor system setup: Now we have atoms and elements (#104)
- Implementation of forces (#106)
- Refactor tests and run examples in CI (#116, #119)
v0.0.3
- Basic grid interpolation (#64)
- SCF, preconditioning and eigensolver improvements (#66, #71, #74, #76)
- Fixes for using DFTK with Intervals (#69)
- DOS and LDOS (#73)
- Generalise density datastructure to RealFourierArray (#79)
- Include Godecker pseudo definitions for the full periodic table (#80)
- Fix issues with the PSP parser (#83)