Tags

[Diff since v0.6.4](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.6.4...v0.6.5)

**Closed issues:**
- Support ARM / aarch64 / "Apple silicon" M-series processors  (#820)
- Julia Nightly tests failing (#826)
- Usage Support: Adding DFTK.jl to Matsci Discourse Community (#833)

**Merged pull requests:**
- Non-linear core correction and pseudopotential density guess (#766) (@azadoks)
- Fixing some documentation layouts & duplicate (#815) (@epolack)
- Model update constructor (#816) (@mfherbst)
- MPI Allreduce fallbacks for aarch64 support (#821) (@azadoks)
- Fix fast test execution (#827) (@epolack)
- Fix Hamiltonian application for nonstandard models (#829) (@antoine-levitt)
- Bump actions/checkout from 2 to 3 (#830) (@dependabot[bot])
- Bump codecov/codecov-action from 2 to 3 (#831) (@dependabot[bot])
- Fixing documentation links (#832) (@epolack)
- Update introductory resources and publications (#834) (@mfherbst)

[Diff since v0.6.3](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.6.3...v0.6.4)

**Merged pull requests:**
- Integrate with AtomsBase 0.3 (#814) (@mfherbst)

[Diff since v0.6.1](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.6.1...v0.6.3)

**Closed issues:**
- Latency (#402)
- LDOS mixing for non-monotonic smearings (#787)

**Merged pull requests:**
- Implement more flexible Fermi level algorithm interface (#792) (@mfherbst)
- Add simplistic time per SCF step printing (#806) (@mfherbst)
- Add precompilation (#809) (@antoine-levitt)
- Vastly improve GPU support (#813) (@mfherbst)

[Diff since v0.6.0](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.6.0...v0.6.1)

**Closed issues:**
- Crash with PyPlot (#808)

**Merged pull requests:**
- Remove load_xyz functions (#805) (@mfherbst)

[Diff since v0.5.15](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.5.15...v0.6.0)

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

- The `self_consistent_field` and `potential_mixing` SCF functions now check convergence in the density by default. This means that `self_consistent_field(basis; tol=1e-6)` now converges until the change in density between subsequent steps is below `1e-6`. Before it used to converge until the change in energy was less than `tol`. To recover the old behaviour use `self_consistent_field(basis; is_converged=DFTK.ScfConvergenceEnergy(tol))`. (#800)

- The `load_lattice`, `load_atoms` and `load_positions` functions are now deprecated and will be removed in DFTK 0.6.1. Users are advised to use `AtomsIO` for the purpose of loading structures from external files. See https://docs.dftk.org/v0.6/examples/atomsbase/ and https://github.com/mfherbst/AtomsIO.jl for examples.

- Instead of using NLSolve's Anderson acceleration we have switched to a built-in implementation, which we found more stable in practice. (#791)
  The NLSolve-been approach has been removed completely.

- The deprecated `G_to_r` and `r_to_G` functions for FFTs have now been removed in favour of `ifft`, `fft` and similar. (#804)

- The deprecated `n_bands` and `n_ep_extra` arguments from `self_consistent_field` have now been removed. (#804)

**Closed issues:**
- Struct for atoms (#118)
- GPU discussion (#350)
- SCF default tolerance should be on the density (#780)
- Run GPU CI only after activation (#803)

**Merged pull requests:**
- Bugfix for computations of `δψ` and supercells (#775) (@epolack)
- Switch default scf solver to builtin Anderson (#791) (@epolack)
- Add developper documentation for GPU computations (#793) (@GVigne)
- Correct PW parameterization comment (#795) (@epolack)
- Add GPU CI via gitlab (#796) (@mfherbst)
- Switch to density tolerance by default (#800) (@mfherbst)
- Make cigpu badge a link to ci pipelines in gitlab (#801) (@carstenbauer)
- Rely on AtomsIO for structure parsing (#802) (@mfherbst)
- Remove deprecated features (#804) (@mfherbst)

[Diff since v0.5.14](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.5.14...v0.5.15)

**Closed issues:**
- Serialisation test fails (#782)

**Merged pull requests:**
- Make some computations in DFTK GPU-compatible (#712) (@GVigne)
- Transfer phonon (#760) (@epolack)
- Expand ForwardDiff support to LocalNonlinearity parameters (#779) (@niklasschmitz)
- Bugfix for UPF (#781) (@epolack)
- Specialisation for transfer along identical lattices (#783) (@epolack)
- Printing fixes (#785) (@mfherbst)
- Improve DOS plotting default axes ranges (#786) (@mfherbst)
- Fix damping solver (#788) (@GVigne)

[Diff since v0.5.13](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.5.13...v0.5.14)

**Merged pull requests:**
- Ewald with ForwardDiff and merge (#774) (@epolack)
- add a keyword argument to plot_dos to support user-defined unit (#776) (@kunyuan)
- Warn for slated pymatgen removal (#778) (@mfherbst)

[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)