Tags: DDFFTTD/DFTK.jl
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[Diff since v0.2.5](JuliaMolSim/DFTK.jl@v0.2.5...v0.2.6) **Closed issues:** - Support VTK output (JuliaMolSim#147) **Merged pull requests:** - Write SCF results to VTK files (JuliaMolSim#392) (@Dsantra92) - Support saving results for MPI-parallelised runs (JuliaMolSim#410) (@mfherbst)
[Diff since v0.2.4](JuliaMolSim/DFTK.jl@v0.2.4...v0.2.5) **Closed issues:** - Windows support (JuliaMolSim#357) **Merged pull requests:** - Windows support (JuliaMolSim#398) (@mfherbst) - Psp refactor (JuliaMolSim#401) (@antoine-levitt) - Update ewald.jl (JuliaMolSim#403) (@cyborg1995) - Better precision in divided differences (JuliaMolSim#404) (@antoine-levitt) - Use Unitful for all unit-related busyness in DFTK (JuliaMolSim#405) (@mfherbst) - Add CITATION.bib (JuliaMolSim#408) (@mfherbst)
[Diff since v0.2.3](JuliaMolSim/DFTK.jl@v0.2.3...v0.2.4) **Closed issues:** - Timing of threaded parts (JuliaMolSim#395) - PSP Files For Missing Elements (JuliaMolSim#397) **Merged pull requests:** - Make GenericLinearAlgebra an optional dependency (JuliaMolSim#391) (@mfherbst) - CompatHelper: bump compat for "AbstractFFTs" to "1.0" (JuliaMolSim#393) (@github-actions[bot]) - CompatHelper: bump compat for "IterativeSolvers" to "0.9" (JuliaMolSim#394) (@github-actions[bot]) - Make NCDatatests dependency optional (JuliaMolSim#396) (@mfherbst)
[Diff since v0.2.2](JuliaMolSim/DFTK.jl@v0.2.2...v0.2.3) **Closed issues:** - Integrate with unitful in key constructors (JuliaMolSim#297) - Reduced supersampling can lead to `Input array not real` (JuliaMolSim#351) - Add backref to basis from kpoint (JuliaMolSim#384) **Merged pull requests:** - Use Unitful in key constructors (JuliaMolSim#331) (@berquist) - Lowpass density for symmetry (JuliaMolSim#364) (@antoine-levitt) - Make pwbasis constructor less of a mess (hopefully) (JuliaMolSim#386) (@antoine-levitt) - CompatHelper: bump compat for "LinearMaps" to "3.0" (JuliaMolSim#390) (@github-actions[bot])
[Diff since v0.2.1](JuliaMolSim/DFTK.jl@v0.2.1...v0.2.2) **Merged pull requests:** - Anyon optimization (JuliaMolSim#377) (@antoine-levitt) - Use JLD2 custom serialisation (JuliaMolSim#378) (@mfherbst) - CompatHelper: bump compat for "NCDatasets" to "0.11" (JuliaMolSim#383) (@github-actions[bot]) - Store kgrid and kshift if available (JuliaMolSim#385) (@mfherbst) - Enable codecov and remove Travis completely (JuliaMolSim#387) (@mfherbst) - CompatHelper: bump compat for "StaticArrays" to "1.0" (JuliaMolSim#388) (@github-actions[bot])
[Diff since v0.2.0](JuliaMolSim/DFTK.jl@v0.2.0...v0.2.1) **Merged pull requests:** - Trigger github actions for tags (JuliaMolSim#376) (@mfherbst)
[Diff since v0.1.17](JuliaMolSim/DFTK.jl@v0.1.17...v0.2.0) **Closed issues:** - Density cutoff in Libxc (JuliaMolSim#355) - compute_forces_cart not found? (JuliaMolSim#371) **Merged pull requests:** - Harmonise and prepend compute_ for exported names (JuliaMolSim#363) (@mfherbst) - Introduce ase_atoms_translation_map (JuliaMolSim#365) (@mfherbst) - CompatHelper: bump compat for "MPI" to "0.16" (JuliaMolSim#366) (@github-actions[bot]) - Update parallelisation documentation (JuliaMolSim#369) (@mfherbst) - First round of changes to move our CI to github actions (JuliaMolSim#372) (@mfherbst) - Make documentation generation a separate github action (JuliaMolSim#374) (@mfherbst) - CompatHelper: bump compat for "SpecialFunctions" to "1.0" (JuliaMolSim#375) (@github-actions[bot])
## DFTK v0.1.17 [Diff since v0.1.16](JuliaMolSim/DFTK.jl@v0.1.16...v0.1.17) **Merged pull requests:** - Drop chi0 terms where ratio is practically zero (JuliaMolSim#361) (@mfherbst) - Adapt load_scfres to MPI-parallel runs (JuliaMolSim#362) (@mfherbst)
## DFTK v0.1.16 [Diff since v0.1.15](JuliaMolSim/DFTK.jl@v0.1.15...v0.1.16) **Merged pull requests:** - Use unnormalized FFT plans in Hamiltonian applies (JuliaMolSim#356) (@antoine-levitt) - Density screening in XC term (JuliaMolSim#359) (@mfherbst) - Small performance improvements in eigensolver and nonlocal apply (JuliaMolSim#360) (@antoine-levitt)
## DFTK v0.1.15 [Diff since v0.1.14](JuliaMolSim/DFTK.jl@v0.1.14...v0.1.15) **Closed issues:** - HPC (JuliaMolSim#90) - Extend collinear spin support (JuliaMolSim#321) - Homogenize div (JuliaMolSim#346) **Merged pull requests:** - Recode banddata preparation in Julia (JuliaMolSim#343) (@mfherbst) - A few small fixes and improvements (JuliaMolSim#344) (@mfherbst) - Swap installation order (JuliaMolSim#345) (@mfherbst) - MPI for distribution over k-Points (JuliaMolSim#347) (@antoine-levitt) - Optimize and parallelize density computation (JuliaMolSim#352) (@antoine-levitt) - More detailed installation instructions (JuliaMolSim#353) (@mfherbst) - Avoid some more allocations in Hamiltonian apply (JuliaMolSim#354) (@antoine-levitt)
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