[Diff since v0.5.12](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.5.12...v0.5.13)

**Closed issues:**
- Unsure about role of `l_local` in UPF (#765)
- Error with irrfbz_path (#767)

**Merged pull requests:**
- Splitting computations of δψ and δocc (#758) (@epolack)
- Require Interpolations 1.14 (#768) (@antoine-levitt)
- Update Brillouin to 0.5.10 (#769) (@antoine-levitt)
- More systematic use of named tuples (#770) (@epolack)
- update comments and dH->dV (#771) (@gkemlin)
- Computing density with occupation threshold (#772) (@epolack)
- Drop compatibility for older versions (#773) (@mfherbst)

[Diff since v0.5.11](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.5.11...v0.5.12)

**Closed issues:**
- Test on forces derivatives is failing unexpectedly (#742)
- Broken link (#763)

**Merged pull requests:**
- Cell to supercell routines (#627) (@LaurentVidal95)
- Shifting functions for `k`-points (#714) (@epolack)
- Support for NC pseudos in UPF format (#741) (@azadoks)
- Custom CG (#750) (@gkemlin)
- Optimize symmetry checking (#751) (@antoine-levitt)
- Added reference for the energy cutoff smearing (#754) (@LaurentVidal95)
- update forces publication (#755) (@gkemlin)
- CG callback (#757) (@gkemlin)
- Integrate pseudopotential documentation (#764) (@mfherbst)

[Diff since v0.5.10](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.5.10...v0.5.11)

**Merged pull requests:**
- Allowing for fixed Fermi level (#727) (@epolack)
- DFPT paper (#747) (@gkemlin)
- Switch chat spaces to zulip (#748) (@mfherbst)

[Diff since v0.5.9](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.5.9...v0.5.10)

**Closed issues:**
- Use real FFTs (#36)
- Derivative in Fourier space of real function not real (#694)
- Reduce computation time for energy calculation  (#703)

**Merged pull requests:**
- Band structure for non-standard lattice, cleanup (#555) (@jaemolihm)
- Bump compat for MPI to 0.20 (#743) (@github-actions[bot])
- Fix forces with symmetries (#744) (@antoine-levitt)
- Update citations (#745) (@mfherbst)

[Diff since v0.5.8](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.5.8...v0.5.9)

**Closed issues:**
- Dynamically adjust number of targeted bands in SCF (#562)
- Get rid of n_ep_extra (#652)
- Failling CI (#730)

**Merged pull requests:**
- Automatically adapt number of bands during SCF (#695) (@mfherbst)
- Make LOBPCG GPU-compatible (#711) (@GVigne)
- Fix computation of Fermi level at zero temperature (#728) (@gkemlin)
- Misc fixes for the examples (#731) (@epolack)
- Restrict upper version bound to Brillouin.jl (#734) (@mfherbst)
- Small bugfixes and changes (#736) (@mfherbst)
- Make CUDA an optional dependency (#738) (@mfherbst)
- Test for consistency of psp correction (#739) (@mfherbst)
- Save some matrix-vector products in Sternheimer solver (#740) (@gkemlin)

[Diff since v0.5.7](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.5.7...v0.5.8)

**Closed issues:**
- G_to_r/r_to_G -> ifft/fft? (#715)
- Type question (#724)

**Merged pull requests:**
- Add blowup functions to Kinetic term for cutoff smearing (#696) (@LaurentVidal95)
- ForwardDiff: Return dual energies in scfres (#709) (@niklasschmitz)
- Add a few NaN checks in LOBPCG (#710) (@GVigne)
- Remove advertisement for summer school (#716) (@mfherbst)
- Derivative of complex erfc (#720) (@epolack)
- Changing naming convention for FFT (#721) (@epolack)
- Introduce `irfft` for inverse FFT of real-valued quantities (#722) (@epolack)
- Adding ElementGaussian (#723) (@epolack)
- Fix definition of erfc (#725) (@epolack)
- Add brackets around where clauses (#726) (@epolack)

[Diff since v0.5.6](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.5.6...v0.5.7)

**Merged pull requests:**
-  Add documentation about conducting a convergence study (#701) (@killah-t-cell)
- Fix some image links in documentation (#713) (@mfherbst)

[Diff since v0.5.5](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.5.5...v0.5.6)

**Closed issues:**
- Overly excessive `n_bands` by default for spin-polarised calculations (#692)

**Merged pull requests:**
- DFTK Juliacon demo code (#677) (@mtowara)
- Overhaul docs organisation (#684) (@antoine-levitt)
- Reduce default number of bands for spin-polarised (#693) (@mfherbst)
- Fix dual handling for parametrised functionals (#699) (@mfherbst)
- Typo in dos.jl (#702) (@gkemlin)
- Zygote scf merge (#705) (@mtowara)
- Update to next spglib (#707) (@mfherbst)

[Diff since v0.5.4](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.5.4...v0.5.5)

**Merged pull requests:**
- Integrate with DftFunctionals.jl (#633) (@mfherbst)
- Cap tolerance in check on electron count (#682) (@mfherbst)
- Graphene band structure (#683) (@antoine-levitt)
- CompatHelper: bump compat for Interpolations to 0.14, (keep existing compat) (#685) (@github-actions[bot])
- Fixup stylistic aspects raised in #633 (#686) (@mfherbst)
- Fix bug on magnetization in guess_density (#687) (@gkemlin)
- Band energy derivatives using ForwardDiff (#688) (@mfherbst)
- Add code for paper by Cazalis on 2D-confined graphene (#689) (@antoine-levitt)

[Diff since v0.5.3](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.5.3...v0.5.4)

**Closed issues:**
- How to set up models (#666)
- Stronger type annotations for model construction (#668)
- Get rid of lowpass_for_symmetry! (#672)
- Don't hardcode ylims in band structure (#674)
- MPI error with redirect_stdout() (#681)

**Merged pull requests:**
- Handling complex numbers for PairwisePotential (#655) (@epolack)
- Add more type annotations to model constructors (#670) (@mfherbst)
- Performance optimizations (#671) (@antoine-levitt)
- Handling of extra bands in response calculations (#679) (@gkemlin)
- Store G_vectors and r_vectors in the basis (#680) (@antoine-levitt)

[Diff since v0.5.2](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.5.2...v0.5.3)

**Closed issues:**
- Rewrite ewald (#656)
- DFTK doesn't precompile (#660)

**Merged pull requests:**
- Precompute Ewald summation bounds (#659) (@niklasschmitz)
- Small changes to improve working with intervals (#661) (@mfherbst)
- Testing RealSpaceMultiplication consistency as well (#662) (@epolack)
- Refactor Pairwise term to precompute summation bounds (#663) (@niklasschmitz)
- fix typo (#664) (@killah-t-cell)
- Fix performance gotcha (#665) (@antoine-levitt)
- Turn LOBPCG problem size warning to error (#667) (@antoine-levitt)

[Diff since v0.5.1](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.5.1...v0.5.2)

**Closed issues:**
- Fix forwarddiff with symmetries (#643)
- Tolerance issue when using ForwardDiff (#651)

**Merged pull requests:**
- Forwarddiff for metals (#638) (@mfherbst)
- Fix cart (#657) (@epolack)
- Forward-diff support for pseudo parameters (#658) (@mfherbst)

[Diff since v0.5.0](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.5.0...v0.5.1)

**Closed issues:**
- Pretty traces (#123)
- Define and use cis2pi (#400)
- Direct minimization with Double64 does not work (#428)
- Investigate forces test failure (#625)
- Help Needed  (#649)

**Merged pull requests:**
- Remove dead and unused code (#634) (@mfherbst)
- Remove deprecation wrappers (#635) (@mfherbst)
- Zygote scf (#636) (@mtowara)
- Use chemical_formula function from AtomsBase (#639) (@mfherbst)
- Simplify pwbasis constructors (#640) (@antoine-levitt)
- Add and use cis2pi functions (#641) (@kvnoct)
- Filter rgrid symmetries (#642) (@antoine-levitt)
- Zygote scf (#644) (@mtowara)
- Integrate with InteratomicPotentials.jl (#645) (@jrdegreeff)
- CompatHelper: bump compat for Roots to 2, (keep existing compat) (#646) (@github-actions[bot])
- Test consistency of local potential in both real and Fourier space (#647) (@antoine-levitt)
- Using Cartesian routine (#648) (@epolack)
- update support for InteratomicPotentials v0.2 (#654) (@jrdegreeff)

[Diff since v0.4.7](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.4.7...v0.5.0)

Note that this release increases the minor version and contains a number of breaking changes:

- The `atoms` field in the `Model` data structure, which used to contain pairs mapping from an element to a list of associated positions, is now split up into a plain `atoms` vector (containing a flat and repeated list of all elements) and a `positions` vector (containing the list of respective positions). I.e. whereas before one would have, for example:
  ```julia
      Ga = ElementCoulomb(:Ga)
      As = ElementCoulomb(:As)
      atoms = [Ga => [[0.1, 0.2, 0.3], [0.4, 0.5, 0.6], ], As => [[0.7, 0.8, 0.9], ], ]
  ```
  we now have
  ```julia
      Ga = ElementCoulomb(:Ga)
      As = ElementCoulomb(:As)
      atoms     = [Ga, Ga, As]
      positions = [[0.1, 0.2, 0.3], [0.4, 0.5, 0.6], [0.7, 0.8, 0.9], ]
  ```
  This change is carried forward to **all interfaces** of DFTK. This means that all `Model` constructors as well as the `model_atomic`, `model_DFT`, `model_LDA`, `model_PBE`, `model_SCAN` functions change interface. E.g. constructing an LDA model for this fictitious gallium arsenide system could now be done as such:
  ```julia
      Ga = ElementCoulomb(:Ga)
      As = ElementCoulomb(:As)
      atoms     = [Ga, Ga, As]
      positions = [[0.1, 0.2, 0.3], [0.4, 0.5, 0.6], [0.7, 0.8, 0.9], ]

      lattice = 5.6 * I(3)
      model = model_LDA(lattice, atoms, positions)
  ```
  All examples and tests have been updated and can be used to draw examples for the new interface. For convenience and to simplify amending downstream code the old `model_LDA` etc. function have not been completely removed for now, but only marked as deprecated. However, removal will occur at the next patch release. (#626)

- The `compute_forces` and `compute_forces_cart` functions now also return arrays of `Vec3` (Static vector of 3 dimensions). These vectors are the forces on a particular atom in the same order as the `model.positions` and `model.atoms` arrays. (#626)

- The `Model(lattice; atoms, positions, kwargs...)` constructor has been dropped in favour of `Model(lattice, atoms, positions; kwargs...)`, i.e. `atoms` and `positions` are now positional arguments. This was done to make the constructor resemble more the structure of the `model_LDA`, `model_PBE`, etc. functions. (#629).

- The default LDA model constructed by `model_LDA` is now `[:lda_x, :lda_c_pw]` instead of `[:lda_xc_teter93]`. To return to the old behaviour replace `model_LDA(lattice, atoms, positions; kwargs...)`
  by `model_DFT(lattice, atoms, positions, :lda_xc_teter93; kwargs...)`. (#629)

- The default `kshift` in the `PlaneWaveBasis` constructor is now always `(0, 0, 0)`. It used to be `1/2` in one direction in case the `kgrid` was even in this direction. Manually specifying the desired `kshift` returns the old behaviour. (#630)

- The `load_psp(element; kwargs...)` function is discontinued and has been removed. Instead use a combination of `list_psp(element; kwargs...)` with `load_psp(identifier)` or the `attach_psp(system::AbstractSystem)` function. (#558)

- The deprecated `compute_stresses(scfres)` function has now been removed in favour of `compute_stresses_cart(scfres)`. (#628)

- The deprecated `PowerNonlinearity(C, α)` constructor has now been removed in favour of `LocalNonlinearity(ρ -> C * ρ^α)`. (#628)

**Closed issues:**
- Autodiff (#107)
- Figure out notations for the symmetry operations (#266)
- Possibility to "unfold" the k grid (#382)
- Make another round of profiling (#425)
- Improve density computation (#456)
- Employing DFTK results for Machine-Learning (#595)
- Refactor SymOp to be primarily (W,w) rather than (S,tau) (#618)
- Remove ksymops (#621)

**Merged pull requests:**
- Integrate with AtomsBase (#558) (@mfherbst)
- Adding framework for pairwise interactions (#602) (@epolack)
- Random optimization (#610) (@antoine-levitt)
- Fix performance issue in block array (#611) (@antoine-levitt)
- Small cleanup in LOBPCG (#612) (@mfherbst)
- Remove coordinate_cart field from Kpoint (#613) (@niklasschmitz)
- Small optimizations (#615) (@antoine-levitt)
- Refactoring diagonalize_all_kblocks (#617) (@antoine-levitt)
- Symop refactoring (again!) (#619) (@antoine-levitt)
- Fixes for julia 1.8 (#620) (@mfherbst)
- Excise ksymops (#622) (@antoine-levitt)
- Excise symops, part 2 (#624) (@antoine-levitt)
- Refactor atoms field in Model (#626) (@mfherbst)
- Remove deprecated features (#628) (@mfherbst)
- Make atoms and positions positional arguments of the Model (#629) (@mfherbst)
- Change default kshift to zero (#630) (@mfherbst)
- Remove kpoint fallback (#631) (@mfherbst)
- Remove final mention of ksymops (#632) (@mfherbst)

[Diff since v0.4.6](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.4.6...v0.4.7)

**Closed issues:**
- Segfault in preconditioning (#529)
- Investigate eigensolver bad convergence (#578)
- Convergence monitoring (#579)
- De-`threadid`ing parallel loops (#588)

**Merged pull requests:**
- CompatHelper: bump compat for Polynomials to 3, (keep existing compat) (#598) (@github-actions[bot])
- Use Val(true) in G_to_r to help const-prop (#605) (@antoine-levitt)
- Change printing (#606) (@antoine-levitt)
- Switch maximum iteration count to 100 (#607) (@antoine-levitt)
- Fix unsafe use of unpack (#608) (@antoine-levitt)

[Diff since v0.4.5](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.4.5...v0.4.6)

**Closed issues:**
- Use symmetrization for forces (#515)

**Merged pull requests:**
- Replace `@timing_seq` by thread-local timers (#574) (@mfherbst)
- Optimization to density building (#575) (@antoine-levitt)
- Cleanup Chi0Mixing docstrings and timings (#576) (@mfherbst)
- Symop refactoring (#577) (@antoine-levitt)
- Fix type in periodic problems guide (#580) (@epolack)
- AtomicNonlocal Zygote compatibility (#581) (@mtowara)
- Show function for kpoints (#582) (@antoine-levitt)
- Proper integration of SCF with ForwardDiff (#583) (@mfherbst)
- Schur complement in Sternheimer solver (#584) (@gkemlin)
- Selection from zoo of PBE functionals (#586) (@mfherbst)
- Use symmetrization in density construction (#589) (@antoine-levitt)
- Remove a forwarddiff workaround (#590) (@antoine-levitt)
- Fix threading (#592) (@antoine-levitt)
- Fix formula to match comment (#594) (@epolack)
- Symmetrize forces (#596) (@antoine-levitt)
- Simplify the erfc cutoff in ewald (#597) (@antoine-levitt)
- Support for multiple partials in ForwardDiff SCF (#599) (@niklasschmitz)
- Using pseudo-inverse for one- and two-dimensional cells (#601) (@epolack)
- Fix stress symmetrization (#603) (@antoine-levitt)
- Add explicit error if SCF is used with no kinetic term (#604) (@epolack)

[Diff since v0.4.4](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.4.4...v0.4.5)

**Closed issues:**
- Make perturbation-based error bounds available in master (#560)

**Merged pull requests:**
- Merge the two functions for standardising cells (#568) (@mfherbst)
- More XC fallback implementations (#569) (@mfherbst)
- Recode lda_c_vwn (#570) (@antoine-levitt)
- Implement meta-GGA functionals (#571) (@mfherbst)
- Implement meta-GGAs depending on the laplacian of the density (#572) (@mfherbst)
- Remove outdated and broken ABINIT interface (#573) (@mfherbst)

[Diff since v0.4.3](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.4.3...v0.4.4)

**Closed issues:**
- Error showing basis without kshift (#554)

**Merged pull requests:**
- Turn generators into arrays (#556) (@antoine-levitt)
- Implement Marzari-Vanderbilt-DeVita-Payne (cold) smearing (#557) (@azadoks)
- Fix typo (#559) (@haampie)
- new example using AD to compute error bounds for forces (#561) (@gkemlin)
- [WIP] Zygote SCF (#563) (@niklasschmitz)
- Generalize PowerNonlinearity to LocalNonlinearity (#564) (@antoine-levitt)
- Simplify xc fallbacks, allow second derivatives, remove codegen (#565) (@antoine-levitt)
- Reformulate readme (#566) (@mfherbst)

[Diff since v0.4.2](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.4.2...v0.4.3)

**Merged pull requests:**
- Update to Wannier example and rename `atomic_symbol` (#550) (@mfherbst)
- Refactor ene_ops and Terms interface (#551) (@mfherbst)
- Remove model backreference from `Kpoint` structure (#552) (@mfherbst)
- Include advertisement to DFTK school 2022 (#553) (@mfherbst)

[Diff since v0.4.1](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.4.1...v0.4.2)

**Closed issues:**
- Magnetic fields in Package features. (#544)
- Atomic positions in cartesian coordinates (#546)

**Merged pull requests:**
- First steps towards an interface to wannier90 (#518) (@LaurentVidal95)
- Fixed minor issues in periodic_problems tutorial (#541) (@cw-tan)
- Kinetic Energy Density function (#543) (@cw-tan)
- Change magnetic field wording in docs (#545) (@mfherbst)
- CompatHelper: bump compat for SpecialFunctions to 2, (keep existing compat) (#547) (@github-actions[bot])
- Docfix: Math rendering for guess_density (#548) (@niklasschmitz)
- Add basic routine for wannier plotting (#549) (@mfherbst)