Tags

[Diff since v0.7.3](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.7.3...v0.7.4)

**Merged pull requests:**
- Minor optimization of nonlocal term (#1036) (@abussy)
- Mention response and DFPT more prominently (#1039) (@mfherbst)

[Diff since v0.7.2](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.7.2...v0.7.3)

**Merged pull requests:**
- Update to AtomsBase 0.5 (#1033) (@mfherbst)

**Closed issues:**
- Cannot import Materials Project CIF files (#1035)

[Diff since v0.7.1](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.7.1...v0.7.2)

**Merged pull requests:**
- Speed-up symmetrize_ρ (#1025) (@abussy)
- Change DFTK thread count to a runtime setting (#1028) (@Technici4n)
- Enable force calculations on GPU runs (#1031) (@abussy)

**Closed issues:**
- Setting a >1 threading preference will trigger a recompilation and make it fail (#1012)

[Diff since v0.7.0](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.7.0...v0.7.1)

**Merged pull requests:**
- No longer allow high-level model construction without pseudos (#1030) (@mfherbst)

[Diff since v0.6.20](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.6.20...v0.7.0)

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

- SCF solver implementations have changed their API from `ρout = F(ρin)` to `ρout, info_out = F(ρin, info_in)`. This means that many of DFTK's learning resources (which use this feature to introduce the concepts of basic SCF algorithms) need to be adapted for DFTK 0.7. (#811)

- The `model_LDA`, `model_PBE` and `model_SCAN` functions are now deprecated and will be removed in a later DFTK version. Use `model_DFT(system; functionals=LDA(), kwargs...)` or similar (`functionals=PBE()`, `functionals=SCAN()`) (#994).

- The `model_DFT` syntax with an array of functionals in the last argument is deprecated and will be removed in a later DFTK version. Instead of `model_DFT(system, [:lda_x]; kwargs...)` use `model_DFT(system; functionals=[:lda_x], kwargs...)` (#994)

- The model constructors in combination with `AtomsBase` systems no longer respect the `:pseudopotential` atom keys. To specify the pseudopotentials in combination with the `AtomsBase` interface now use the `pseudopotentials` keyword argument of the model constructors.   E.g. instead of running `system = attach_psp(system; Si="hgh/lda/si-q4"); model = model_DFT(system; kwargs...)` use `model = model_DFT(system; pseudopotentials=Dict(:Si => "hgh/lda/si-q4"))`. Note that the new `PseudoPotentialData.PseudoFamily` objects can also be passed as values to the `pseudopotentials` keywords, which is often simpler. (#1020)

- The `attach_psp` function *has been removed* due to the above change. Use the new `model_DFT(system; pseudopotential=Dict(:Si => "hgh/lda/si-q4"), kwargs...)` syntax instead. (#1020)

- The `ElementPsp(key; psp)` constructor is deprecated and will be removed in a later DFTK version, use instead `Element(key, psp)` which is now more powerful (`psp` can be a `PspHgh`, `PspUpf` or `PseudoPotentialData.PseudoFamily`). (#1020)

- The deprecated `kgrid_from_minimal_spacing` function has been removed in favour of `kgrid_from_maximal_spacing` (#994)

- The deprecated `ScfDiagtol` function has been removed. Use `AdaptiveDiagtol` now (#994)

**Merged pull requests:**
- Change internal fixed-point API to (x, info) = f(x, info) to simplify SCF metadata tracking (#811) (@epolack)
- Adaptive-depth anderson (#939) (@mfherbst)
- Add DFT book to resources (#991) (@mfherbst)
- Solutions to discretisation exercises (#993) (@dianetambey)
- Drop deprecated features and a round of docs updating (#994) (@mfherbst)
- Minor refactoring of the FFTs (#996) (@abussy)
- Enhance user experience with MPI (#997) (@abussy)
- MPI workarounds for aarch64 (#999) (@abussy)
- CompatHelper: bump compat for JLD2 in [weakdeps] to 0.5, (keep existing compat) (#1000) (@github-actions[bot])
- Update literature (#1001) (@mfherbst)
- Reupload the projected density of states (#1002) (@xuequan818)
- Update README.md (#1004) (@antoine-levitt)
- Make `solve_ΩplusK` MPI-compatible (#1005) (@Technici4n)
- Optimize `apply_K` (#1006) (@Technici4n)
- Use latest pre-release version instead of nightly for CI against upcoming versions (#1010) (@Technici4n)
- ForwardDiff for response derivatives with PspUpf pseudopotentials (#1013) (@niklasschmitz)
- Fix typo in self_consistent_field documentation (#1015) (@Technici4n)
- Refinement of density and forces (#1016) (@Technici4n)
- Bump codecov/codecov-action from 4 to 5 (#1018) (@dependabot[bot])
- Remove dependency on DftFunctionals.change_parameters fallback behavior for functionals without parameters (#1019) (@niklasschmitz)
- Use PseudoPotentialData.jl instead of Artifacts (#1020) (@mfherbst)
- Fix Fermi-Dirac occupation overflow and remove custom ForwardDiff rule (#514) (#1022) (@niklasschmitz)
- Speed up AtomicLocal forces (#1024) (@abussy)
- Fix #1026: Allow GPU arrays in FFTGrid (#1029) (@Technici4n)

**Closed issues:**
- Fix AD for small occupations (#514)
- Typo in `self_consistent_field` documentation (#1003)
- DFTK broken on GPUs (#1026)

[Diff since v0.6.19](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.6.19...v0.6.20)

**Merged pull requests:**
- Virial interface for AtomsCalculator (#959) (@CedricTravelletti)
- Calculator State (#961) (@CedricTravelletti)
- Add a preference option for DFTK threading (#972) (@antoine-levitt)
- Ignore optim_res when saving scfres (#973) (@antoine-levitt)
- Improve performance of stress calculations (#978) (@mfherbst)
- Use the Simpson rule for integration of local part of PSPs (#982) (@abussy)
- fix typo (#983) (@chillenb)
- Update chat url to zulip (#984) (@mfherbst)
- Updating TestItemRunner (#989) (@epolack)
- Update Hartree potential notation in introductory docs (#990) (@niklasschmitz)

**Closed issues:**
- Stresses need an unreasonable amount of memory and runtime (#893)
- Incompatible with TestItemRunner 1.0 (#988)

[Diff since v0.6.18](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.6.18...v0.6.19)

**Merged pull requests:**
- Crude import of some material from DFTK school (#941) (@mfherbst)
- Nonlocal term for dynamical matrix (#944) (@epolack)
- Option to specify timeout for SCFs (#948) (@mfherbst)
- bump compat for Spglib to 0.9.4 (#949) (@github-actions[bot])
- Update GTH pseudopotential database (#950) (@mkrack)
- Phonons docs (#953) (@antoine-levitt)
- Bump codecov/codecov-action from 3 to 4 (#955) (@dependabot[bot])
- Fix mpi test (#956) (@epolack)
- Atoms calculators: empty state by default. (#958) (@CedricTravelletti)
- Fix normalization of wavefunctions (#960) (@antoine-levitt)
- Docfix: Comment on spin index on density ρ (#962) (@niklasschmitz)
- Sort eigenvalues after LOBPCG (#964) (@antoine-levitt)
- Minor Correction to Docs: Update collinear_magnetism.jl (#965) (@JaydevSR)
- fixing typos (#969) (@epolack)
- Update PspUpf.jl : the range of l for r2_pswfcs  (#970) (@tyjerome)
- Bump julia-actions/cache from 1 to 2 (#971) (@dependabot[bot])

**Closed issues:**
- Change of dimension in last kpoint when using non-converging scf (#963)

[Diff since v0.6.17](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.6.17...v0.6.18)

**Merged pull requests:**
- Factorisation of phonon test cases (#822) (@epolack)
- Inline equations fix (#947) (@epolack)

**Closed issues:**
- Rename q=k+G to something else (#753)

[Diff since v0.6.16](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.6.16...v0.6.17)

**Merged pull requests:**
- Atoms calculators compatible Calculator (#921) (@CedricTravelletti)
- Uniform interface for direct minimisation and density interpolation (#936) (@mfherbst)
- Fixes of some edge cases in checkpoint handling (#937) (@mfherbst)
- Formatting / code improvement (#945) (@epolack)
- Documentation on running DFTK on clusters (#946) (@mfherbst)

**Closed issues:**
- Possibility of using hybrid functionals (#530)

[Diff since v0.6.15](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.6.15...v0.6.16)

**Merged pull requests:**
- Dynamical matrix for local term (#752) (@epolack)
- Bump actions/upload-artifact from 3 to 4 (#932) (@dependabot[bot])
- Fixing gpu (#933) (@epolack)
- Improve performance of IO and serialisation (#935) (@mfherbst)

**Closed issues:**
- Non-linear core correction (#759)
- Gpu CI Failure (#934)

[Diff since v0.6.14](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.6.14...v0.6.15)

**Merged pull requests:**
- Make xc term AD-compatible (#892) (@a-azzali)
- Refactor bandstructure routines and json results (#895) (@mfherbst)
- Add basic Wannier.jl integration (#899) (@Technici4n)
- Move JSON3 dependency into extension module (#907) (@mfherbst)
- Update README (#912) (@mfherbst)
- Fix caching in CI (#915) (@epolack)
- Suggestion for CI simplification (#916) (@mfherbst)
- Fix typo (#918) (@lucifer1004)
- Remove obsolete interatomic potentials interface (#919) (@mfherbst)
- Misc changes (#920) (@epolack)
- Remove collinear spin c-interface, which is now native in spglib (#924) (@mfherbst)
- Fix a bug with scaling factors in the Hartree term (#926) (@ClementineBarat)
- Removing reference to old functions (#927) (@epolack)
- Move all requires-based optional code to extension modules (#930) (@mfherbst)

**Closed issues:**
- Add interface to GPAW (#133)
- Implement ONCVPSP (Norm-converving Vanderbilt PSPs) (#134)
- Togglable timings  (#293)
- Implement nonlinear core correction (#335)
- Include `Manifest.toml` in the repo? (#922)

[Diff since v0.6.13](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.6.13...v0.6.14)

**Merged pull requests:**
- Update gross_pitaevskii.jl (#908) (@antoine-levitt)
- Misc fixes (#910) (@epolack)
- Fix a bug in spglib interface (#911) (@mfherbst)

[Diff since v0.6.12](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.6.12...v0.6.13)

**Merged pull requests:**
- Switching to TestItemRunner (#888) (@epolack)
- Update test selection mechanism (#901) (@mfherbst)
- Update Spglib (#903) (@mfherbst)
- Bump minimal Julia version to 1.8 (#905) (@mfherbst)
- Add cutoff parameter to PspUpf (#906) (@azadoks)

**Closed issues:**
- Use TestItemRunner.jl for managing tests (#866)

[Diff since v0.6.11](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.6.11...v0.6.12)

**Merged pull requests:**
- Computation of the Fourier transform of the force constant matrix of Ewald (#762) (@epolack)
- CompatHelper: bump compat for Polynomials to 4, (keep existing compat) (#874) (@github-actions[bot])
- CompatHelper: bump compat for Spglib to 0.8, (keep existing compat) (#876) (@github-actions[bot])
- Implemented density transfer, added timings to hessian (#878) (@a-azzali)
- Bump actions/checkout from 3 to 4 (#879) (@dependabot[bot])
- warning uses unexisting variable (#880) (@epolack)
- fix for documenter 1.1 (#882) (@epolack)
- Removing unsupported branch (#883) (@epolack)
- Correct typo in preconditioners.jl (#885) (@gkemlin)
- Updating SCF doc (#886) (@epolack)
- Smaller fixes (#890) (@mfherbst)
- Add missing `using Plots` to graphene example (#891) (@Technici4n)
- Try to fix interval arithmetic tests by version bound (#894) (@mfherbst)
- CompatHelper: add new compat entry for Statistics at version 1, (keep existing compat) (#897) (@github-actions[bot])
- CompatHelper: add new compat entry for Artifacts at version 1, (keep existing compat) (#898) (@github-actions[bot])

**Closed issues:**
- ExtXYZ segfault (#889)

[Diff since v0.6.10](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.6.10...v0.6.11)

**Merged pull requests:**
- Add versioninfo function (#872) (@mfherbst)
- Initial support for serialisation to JSON (#875) (@mfherbst)

[Diff since v0.6.9](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.6.9...v0.6.10)

**Closed issues:**
- Switch to ReTest (#508)
- Unexpected error when using Crystallographic Information Framework (CIF) File Input (#863)

**Merged pull requests:**
- API change for Ewald and pairwise computations (#853) (@epolack)
- Extend details on precompilation and developer setup (#862) (@mfherbst)
- Parse element by number (#864) (@mfherbst)
- Fix GPU CI (again) (#865) (@mfherbst)
- Fix GPU tests (#867) (@vchuravy)
- Fix for Ewald (#869) (@epolack)
- CompatHelper: bump compat for Spglib to 0.7, (keep existing compat) (#870) (@github-actions[bot])
- Collection of some documentation extensions and bugfixes (#873) (@mfherbst)

[Diff since v0.6.8](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.6.8...v0.6.9)

**Merged pull requests:**
- Fix various smaller bugs (#860) (@mfherbst)

[Diff since v0.6.7](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.6.7...v0.6.8)

**Closed issues:**
- Initial guess density currently broken on GPU (#841)
- unit and equation of calculated force  (#847)
- Minus sign in Fourier transform of projectors (#855)

**Merged pull requests:**
- Fix initial density guess generation for GPU runs (#850) (@zhubonan)
- Fix sign in Fourier transform of projectors (#856) (@antoine-levitt)
- Switch to PrecompileTools (#857) (@mfherbst)
- Fix GPU CI by enforcing to run on CUDA 11 (#859) (@mfherbst)

[Diff since v0.6.6](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.6.6...v0.6.7)

**Closed issues:**
- Remove remaining ASE-dependent code (#756)
- Mixed Reduced and Cartesian coords in apply_symop ? (#837)
- Precompilation causes warning (#843)
- Rounding issues cause bad wannier interface (#844)
- how to customize/define an xc functional (#848)

**Merged pull requests:**
- Less ambiguous SymOp doc (#840) (@epolack)
- Fix LAPACK non-orthogonality (#842) (@antoine-levitt)
- Fix rounding in symmetry (#845) (@antoine-levitt)
- Precompilation warning (#846) (@antoine-levitt)

[Diff since v0.6.5](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.6.5...v0.6.6)

**Merged pull requests:**
- Need to depend on AtomsIOPython in tests (#838) (@mfherbst)
- More graceful numerical checks (#839) (@mfherbst)