Tags

[Diff since v0.2.7](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.2.7...v0.2.8)

**Closed issues:**
- Energy Calculation Discrepency Between Primitive Cell and Conventional Cell (#421)

**Merged pull requests:**
- CompatHelper: bump compat for "MPI" to "0.17" (#420) (@github-actions[bot])
- Add a nice introductory DFT reference article (#422) (@mfherbst)
- Documentation for supported input and output formats (#423) (@mfherbst)
- Collinear spin GGA kernel (#424) (@mfherbst)

[Diff since v0.2.6](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.2.6...v0.2.7)

**Closed issues:**
- Integrate with Xtals.jl (#389)
- dVol as a field (#414)
- Pymatgen namespaces change v2022.0.0 (#418)

**Merged pull requests:**
- Do a Rayleigh-Ritz at the end of direct minimization (#411) (@antoine-levitt)
- Fix GGA non-spin-polarised XC kernel (#412) (@mfherbst)
- Replace ForwardDiff by manual forces (#415) (@niklasschmitz)
- CompatHelper: bump compat for "Polynomials" to "2.0" (#416) (@github-actions[bot])
- Suppress conditional package load warnings (#419) (@mfherbst)

[Diff since v0.2.5](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.2.5...v0.2.6)

**Closed issues:**
- Support VTK output (#147)

**Merged pull requests:**
- Write SCF results to VTK files (#392) (@Dsantra92)
- Support saving results for MPI-parallelised runs (#410) (@mfherbst)

[Diff since v0.2.4](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.2.4...v0.2.5)

**Closed issues:**
- Windows support (#357)

**Merged pull requests:**
- Windows support (#398) (@mfherbst)
- Psp refactor (#401) (@antoine-levitt)
- Update ewald.jl (#403) (@cyborg1995)
- Better precision in divided differences (#404) (@antoine-levitt)
- Use Unitful for all unit-related busyness in DFTK (#405) (@mfherbst)
- Add CITATION.bib (#408) (@mfherbst)

[Diff since v0.2.3](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.2.3...v0.2.4)

**Closed issues:**
- Timing of threaded parts (#395)
- PSP Files For Missing Elements (#397)

**Merged pull requests:**
- Make GenericLinearAlgebra an optional dependency (#391) (@mfherbst)
- CompatHelper: bump compat for "AbstractFFTs" to "1.0" (#393) (@github-actions[bot])
- CompatHelper: bump compat for "IterativeSolvers" to "0.9" (#394) (@github-actions[bot])
- Make NCDatatests dependency optional (#396) (@mfherbst)

[Diff since v0.2.2](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.2.2...v0.2.3)

**Closed issues:**
- Integrate with unitful in key constructors (#297)
- Reduced supersampling can lead to `Input array not real` (#351)
- Add backref to basis from kpoint (#384)

**Merged pull requests:**
- Use Unitful in key constructors (#331) (@berquist)
- Lowpass density for symmetry (#364) (@antoine-levitt)
- Make pwbasis constructor less of a mess (hopefully) (#386) (@antoine-levitt)
- CompatHelper: bump compat for "LinearMaps" to "3.0" (#390) (@github-actions[bot])

[Diff since v0.2.1](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.2.1...v0.2.2)

**Merged pull requests:**
- Anyon optimization (#377) (@antoine-levitt)
- Use JLD2 custom serialisation (#378) (@mfherbst)
- CompatHelper: bump compat for "NCDatasets" to "0.11" (#383) (@github-actions[bot])
- Store kgrid and kshift if available (#385) (@mfherbst)
- Enable codecov and remove Travis completely (#387) (@mfherbst)
- CompatHelper: bump compat for "StaticArrays" to "1.0" (#388) (@github-actions[bot])

[Diff since v0.2.0](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.2.0...v0.2.1)

**Merged pull requests:**
- Trigger github actions for tags (#376) (@mfherbst)

[Diff since v0.1.17](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.1.17...v0.2.0)

**Closed issues:**
- Density cutoff in Libxc (#355)
- compute_forces_cart not found? (#371)

**Merged pull requests:**
- Harmonise and prepend compute_ for exported names (#363) (@mfherbst)
- Introduce ase_atoms_translation_map (#365) (@mfherbst)
- CompatHelper: bump compat for "MPI" to "0.16" (#366) (@github-actions[bot])
- Update parallelisation documentation (#369) (@mfherbst)
- First round of changes to move our CI to github actions (#372) (@mfherbst)
- Make documentation generation a separate github action (#374) (@mfherbst)
- CompatHelper: bump compat for "SpecialFunctions" to "1.0" (#375) (@github-actions[bot])

## DFTK v0.1.17

[Diff since v0.1.16](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.1.16...v0.1.17)



**Merged pull requests:**
- Drop chi0 terms where ratio is practically zero (#361) (@mfherbst)
- Adapt load_scfres to MPI-parallel runs (#362) (@mfherbst)

## DFTK v0.1.16

[Diff since v0.1.15](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.1.15...v0.1.16)



**Merged pull requests:**
- Use unnormalized FFT plans in Hamiltonian applies (#356) (@antoine-levitt)
- Density screening in XC term (#359) (@mfherbst)
- Small performance improvements in eigensolver and nonlocal apply (#360) (@antoine-levitt)

## DFTK v0.1.15

[Diff since v0.1.14](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.1.14...v0.1.15)


**Closed issues:**
- HPC (#90)
- Extend collinear spin support (#321)
- Homogenize div (#346)

**Merged pull requests:**
- Recode banddata preparation in Julia (#343) (@mfherbst)
- A few small fixes and improvements (#344) (@mfherbst)
- Swap installation order (#345) (@mfherbst)
- MPI for distribution over k-Points (#347) (@antoine-levitt)
- Optimize and parallelize density computation (#352) (@antoine-levitt)
- More detailed installation instructions (#353) (@mfherbst)
- Avoid some more allocations in Hamiltonian apply (#354) (@antoine-levitt)

## DFTK v0.1.14

[Diff since v0.1.13](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.1.13...v0.1.14)



**Merged pull requests:**
- Extend apply_chi0 and compute_chi0 to collinear spin (#333) (@mfherbst)
- A bunch of bugfixes in SCF and band plots (#334) (@mfherbst)
- Refactor mixing to take ρtot and ρspin (#336) (@mfherbst)
- CompatHelper: bump compat for "Interpolations" to "0.13" (#337) (@github-actions[bot])
- Extend SCF compare to temperature and spin (#338) (@mfherbst)
- Expand Kerker and Hybrid mixing to collinear spin (#339) (@mfherbst)
- Convert magnetic moments to ASE and back (#340) (@mfherbst)
- Refactor chi0 models out of HybridMixing (#341) (@mfherbst)
- Read data from files using ASE (#342) (@mfherbst)

## DFTK v0.1.13

[Diff since v0.1.12](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.1.12...v0.1.13)


**Closed issues:**
- Simplistic checkpointing callback (#298)

**Merged pull requests:**
- Kernels for collinear spin (#328) (@mfherbst)
- Add simplistic checkpointing to DFTK (#330) (@mfherbst)
- Pointers for contributors (#332) (@antoine-levitt)

## DFTK v0.1.12

[Diff since v0.1.11](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.1.11...v0.1.12)


**Closed issues:**
- Implement collinear spin (#194)

**Merged pull requests:**
- Implement collinear spin polarization (#187) (@tzsuzsi)
- DOS and bandstructure calculation for collinear spin (#323) (@mfherbst)
- Collinear spin for GGA functionals (#327) (@mfherbst)

## DFTK v0.1.11

[Diff since v0.1.10](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.1.10...v0.1.11)


**Closed issues:**
- Error from latest Libxc.jl (#317)

**Merged pull requests:**
- Set Libxc compatibility (#318) (@mfherbst)

## DFTK v0.1.10

[Diff since v0.1.9](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.1.9...v0.1.10)


**Closed issues:**
- Bors (#81)
- Symmetry Issue with HCP Lattice (#307)

**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)

## DFTK v0.1.9

[Diff since v0.1.8](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.1.8...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)

## DFTK v0.1.8

[Diff since v0.1.7](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.1.7...v0.1.8)


**Closed issues:**
- dftk.org loop (#290)
- Confusion as to Why Code isn't Running Properly (#296)

**Merged pull requests:**
- Start a list of lecture notes and recordings (#287) (@mfherbst)
- Integrate with Aqua.jl  (#288) (@mfherbst)
- Avoid LDOS term if ldos small (#289) (@mfherbst)
- Bring find_occupation to SCF interface (#291) (@mfherbst)
- Details on lattice vector order (#292) (@mfherbst)

## DFTK v0.1.7

[Diff since v0.1.6](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.1.6...v0.1.7)



**Merged pull requests:**
- Add timings to chi0 and mixing (#281) (@mfherbst)
- Rename kF to kTF (#282) (@mfherbst)
- Polish dielectric example and improve chi0 computation (#286) (@mfherbst)