Releases: JuliaMolSim/DFTK.jl
Releases · JuliaMolSim/DFTK.jl
v0.1.11
v0.1.10
DFTK v0.1.10
Closed issues:
Merged pull requests:
- More precise FFT grid computation and FFT-related renaming (#274) (@antoine-levitt)
- Polarizability example (#294) (@antoine-levitt)
- Add support for Hamiltonians modelling Anyons (#304) (@antoine-levitt)
- Small fixes in comments and tol_symmetry argument (#309) (@mfherbst)
- Fix strange mixing defaults (#312) (@mfherbst)
- Fix spglib wrapper (#314) (@antoine-levitt)
- Enforce netlib blas (#315) (@mfherbst)
v0.1.9
DFTK v0.1.9
Closed issues:
- Use spglib from BinaryBuilder (#202)
- Band plot does not display in the docs (#295)
- Error when Moving Atoms to Specific Distances From Eachother (#299)
- Having Trouble Creating a Hydrogen Model with spin_polarization :collinear or :full (#301)
Merged pull requests:
- time per SCF step (#284) (@antoine-levitt)
- Refactor chi0 computation (#285) (@mfherbst)
- CompatHelper: bump compat for "Optim" to "1.0" (#302) (@github-actions[bot])
- Speedup forces evaluation (#303) (@antoine-levitt)
- Renames to bring in line with paper and interval-related fixes (#305) (@mfherbst)
- Simplify travis (#306) (@mfherbst)
v0.1.8
DFTK v0.1.8
Closed issues:
Merged pull requests:
v0.1.7
v0.1.6
DFTK v0.1.6
Merged pull requests:
- Add nonvariatonal methods and total field for energies (#268) (@antoine-levitt)
- More helpful messages in occupation (#269) (@mfherbst)
- CompatHelper: bump compat for "Optim" to "0.22" (#270) (@github-actions[bot])
- Polish SCF printing and automatic diagtol selection (#271) (@mfherbst)
- Implement HybridMixing (#272) (@mfherbst)
- Bugfix: apply_kernel without functionals (#273) (@mfherbst)
- Various small amendments (SCF printing, GGA functionals, mixing) (#275) (@mfherbst)
- Some more reasonable defaults for number of bands and kgrids (#276) (@mfherbst)
- Add example about SCF callbacks (#277) (@mfherbst)
- Adding H2 geometry optimzation example (#278) (@gkemlin)
- Correct for subtle numerical issue when finding Fermi level (#279) (@mfherbst)
v0.1.5
DFTK v0.1.5
Merged pull requests:
- Move to spglib_jll (#265) (@louisponet)
- Add hamiltonian_with_total_potential function (#267) (@antoine-levitt)
v0.1.4
DFTK v0.1.4
Merged pull requests:
- Correct type instability with atoms and other small performance improvements (#257) (@antoine-levitt)
- Tweak RestaMixing default parameters (#259) (@mfherbst)
- Small tweak with miniter (#260) (@mfherbst)
- Use floating-point numbers for k-Point coordinates (#261) (@antoine-levitt)
- CompatHelper: bump compat for "Primes" to "0.5" (#262) (@github-actions[bot])
- Unify kernel interfaces to RealFourierArrays (#263) (@mfherbst)
- Printing of SCF (#264) (@antoine-levitt)
v0.1.3
DFTK v0.1.3
Merged pull requests:
- Iterative computation of the dielectric matrix (#221) (@antoine-levitt)
- More flexible mixing interface (#225) (@mfherbst)
- Kernel harmonization (#253) (@antoine-levitt)
- Allow to export lattice and cell to ASE atoms. (#254) (@mfherbst)
- Implement simplified Resta model (#255) (@mfherbst)
- Two changes in examples (#256) (@ssirajdine)