Skip to content

Tags: cnliao/DFTK.jl

Tags

v0.3.10

Toggle v0.3.10's commit message
[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)

v0.3.9

Toggle v0.3.9's commit message
[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)

v0.3.8

Toggle v0.3.8's commit message
[Diff since v0.3.7](JuliaMolSim/DFTK.jl@v0.3.7...v0.3.8)

**Closed issues:**
- Implement conversions between grids (JuliaMolSim#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)

v0.3.7

Toggle v0.3.7's commit message
[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)

v0.3.6

Toggle v0.3.6's commit message
[Diff since v0.3.5](JuliaMolSim/DFTK.jl@v0.3.5...v0.3.6)

**Closed issues:**
- Test real/fourier consistency of local/nonlocal potentials (JuliaMolSim#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)

v0.3.5

Toggle v0.3.5's commit message
[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)

v0.3.4

Toggle v0.3.4's commit message
[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)

v0.3.3

Toggle v0.3.3's commit message
[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 (JuliaMolSim#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)

v0.3.2

Toggle v0.3.2's commit message
[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])

v0.3.1

Toggle v0.3.1's commit message
[Diff since v0.3.0](JuliaMolSim/DFTK.jl@v0.3.0...v0.3.1)

**Closed issues:**
- Proper type stability (JuliaMolSim#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)