Tags: BKaperick/DFTK.jl
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[Diff since v0.3.9](JuliaMolSim/DFTK.jl@v0.3.9...v0.3.10) **Merged pull requests:** - Stresses API (JuliaMolSim#487) (@antoine-levitt) - Improve _apply_plan type stability (JuliaMolSim#494) (@niklasschmitz) - Small updates to the documentation (JuliaMolSim#497) (@mfherbst) - Simplify defining custom elements (JuliaMolSim#498) (@mfherbst) - Add some missing fallbacks for interval arithmetic (JuliaMolSim#499) (@mfherbst) - Separate fft normalizations from plans (JuliaMolSim#500) (@antoine-levitt) - Add Juliacon workshop to DFT materials in the documentation. (JuliaMolSim#502) (@mfherbst) - Adapt potential mixing heuristics for very large model errors (JuliaMolSim#505) (@mfherbst)
[Diff since v0.3.8](JuliaMolSim/DFTK.jl@v0.3.8...v0.3.9) **Merged pull requests:** - Support band structures for 1D systems (JuliaMolSim#492) (@mfherbst) - Search for more symmetries in larger systems (JuliaMolSim#493) (@mfherbst)
[Diff since v0.3.7](JuliaMolSim/DFTK.jl@v0.3.7...v0.3.8) **Closed issues:** - Implement conversions between grids (#43) - [WIP] Autodiff stresses (JuliaMolSim#443) - Bug Using Charged systems (JuliaMolSim#485) **Merged pull requests:** - Hellmann-Feynman stresses via ForwardDiff and custom rules (JuliaMolSim#476) (@niklasschmitz) - Avoid mutation in ρ_from_total_and_spin (JuliaMolSim#482) (@antoine-levitt) - Pwbasis refactor (JuliaMolSim#486) (@antoine-levitt) - Extend ForwardDiff fallback for SVector norm to handle multiple partials (JuliaMolSim#488) (@niklasschmitz) - Allow passing Ecut as a keyword argument (JuliaMolSim#489) (@mfherbst) - Simplify loading logic for ForwardDiff workarounds (JuliaMolSim#490) (@mfherbst)
[Diff since v0.3.6](JuliaMolSim/DFTK.jl@v0.3.6...v0.3.7) **Merged pull requests:** - Ω+K, split version (JuliaMolSim#477) (@antoine-levitt) - Psp sanity check for lower dimensionality (JuliaMolSim#478) (@mfherbst) - Fix documentation generation (JuliaMolSim#479) (@mfherbst)
[Diff since v0.3.5](JuliaMolSim/DFTK.jl@v0.3.5...v0.3.6) **Closed issues:** - Test real/fourier consistency of local/nonlocal potentials (#141) - Adding options for setting the charge and mass of the electrons (JuliaMolSim#380) - New folder for research codes? (JuliaMolSim#381) **Merged pull requests:** - Solve_Ω at finite temperature, use it for χ0 (JuliaMolSim#468) (@antoine-levitt) - Remove occupation_function (JuliaMolSim#471) (@antoine-levitt) - Remove obsolete warning for forces (JuliaMolSim#472) (@antoine-levitt) - Overhaul pack/unpack routines to not assume that psi are fully occupied (JuliaMolSim#473) (@antoine-levitt) - Centralize spin asserts, error on :full (JuliaMolSim#474) (@antoine-levitt) - Final round of parameter tuning for potential mixing (JuliaMolSim#475) (@mfherbst)
[Diff since v0.3.4](JuliaMolSim/DFTK.jl@v0.3.4...v0.3.5) **Closed issues:** - Fix and document conventions for response-like computations (JuliaMolSim#460) **Merged pull requests:** - newton algorithm (JuliaMolSim#433) (@gkemlin) - Workaround reorganization (JuliaMolSim#463) (@antoine-levitt) - A few more tweaks for potential mixing (JuliaMolSim#464) (@mfherbst) - Fermi-Dirac stability improvement (JuliaMolSim#465) (@antoine-levitt) - Remove starring (JuliaMolSim#469) (@mfherbst) - Remove code switching Accelerator off (JuliaMolSim#470) (@mfherbst)
[Diff since v0.3.3](JuliaMolSim/DFTK.jl@v0.3.3...v0.3.4) **Merged pull requests:** - interpolation from a basis to a smaller basis (JuliaMolSim#447) (@gkemlin) - Potential mixing (JuliaMolSim#450) (@mfherbst) - Remove BlockArrays workaround (JuliaMolSim#458) (@antoine-levitt) - Small minor fixes in docs and dependencies (JuliaMolSim#462) (@mfherbst)
[Diff since v0.3.2](JuliaMolSim/DFTK.jl@v0.3.2...v0.3.3) **Closed issues:** - Use ETSF nanoquanta file structure for silicon_runners.jl (#26) - Thoughts on a New Package (JuliaMolSim#373) - Comparison of DFTK vs QE for magnetic PrNiO3 (JuliaMolSim#434) - Binder tutorial issue (JuliaMolSim#448) - Timing regression due to JuliaMolSim#442 (JuliaMolSim#452) **Merged pull requests:** - Workround for timing regression (JuliaMolSim#457) (@mfherbst)
[Diff since v0.3.1](JuliaMolSim/DFTK.jl@v0.3.1...v0.3.2) **Closed issues:** - How to verify a PlaneWaveBasis has been updated? (JuliaMolSim#445) **Merged pull requests:** - Fix binder setup (JuliaMolSim#449) (@mfherbst) - Prioritise DFTK-related packages in Binder Manifest (JuliaMolSim#451) (@mfherbst) - Performance workaround for BlockArrays (JuliaMolSim#453) (@antoine-levitt) - Undo performance workaround for newer version of BlockArrays (JuliaMolSim#454) (@github-actions[bot])
[Diff since v0.3.0](JuliaMolSim/DFTK.jl@v0.3.0...v0.3.1) **Closed issues:** - Proper type stability (#60) - Decide on r_to_G vs from_fourier().real (JuliaMolSim#311) - Rethink RealFourierArray (JuliaMolSim#313) - Data structure for `ρ` and `ρspin` (JuliaMolSim#320) - Use of Measurements.jl in DFTK (JuliaMolSim#417) - Magnetism warning (JuliaMolSim#438) - Optimize linear algebra in LOBPCG (JuliaMolSim#441) **Merged pull requests:** - Bail out in density guess if magnetisation is too large (JuliaMolSim#439) (@mfherbst) - Non-allocating dot in kinetic (JuliaMolSim#440) (@antoine-levitt) - Use BlockArrays in LOBPCG (JuliaMolSim#442) (@antoine-levitt)
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