v0.1.1

DFTK v0.1.1

Diff since v0.1.0

Merged pull requests:

• Remove part about MolSim from installation docs (#250) (@mfherbst)

v0.1.0

DFTK v0.1.0

Diff since v0.0.7

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 and Lattice 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)

v0.0.2

Changelog

• DFTK is fully generic in floating point type (#59 and #61)
• Small bugfix with structure factor phases (766db2a)
• Simplified file structure (#62)

v0.0.1

First release of DFTK into the MolSim registry.