This project is mirrored from https://*****@github.com/JuliaMolSim/DFTK.jl.git.
Pull mirroring updated .
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v0.6.18
[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)
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v0.6.174250c8a2 · Bump version ·
[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)
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v0.6.16
[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)
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v0.6.15
[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)
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v0.6.14
[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)
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v0.6.13
[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)
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v0.6.12
[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)
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v0.6.11
[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)
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v0.6.10
[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)
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v0.6.9
[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)
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v0.6.8
[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)
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v0.6.7
[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)
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v0.6.6
[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)
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v0.6.5
[Diff since v0.6.4](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.6.4...v0.6.5) **Closed issues:** - Support ARM / aarch64 / "Apple silicon" M-series processors (#820) - Julia Nightly tests failing (#826) - Usage Support: Adding DFTK.jl to Matsci Discourse Community (#833) **Merged pull requests:** - Non-linear core correction and pseudopotential density guess (#766) (@azadoks) - Fixing some documentation layouts & duplicate (#815) (@epolack) - Model update constructor (#816) (@mfherbst) - MPI Allreduce fallbacks for aarch64 support (#821) (@azadoks) - Fix fast test execution (#827) (@epolack) - Fix Hamiltonian application for nonstandard models (#829) (@antoine-levitt) - Bump actions/checkout from 2 to 3 (#830) (@dependabot[bot]) - Bump codecov/codecov-action from 2 to 3 (#831) (@dependabot[bot]) - Fixing documentation links (#832) (@epolack) - Update introductory resources and publications (#834) (@mfherbst)
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v0.6.4
[Diff since v0.6.3](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.6.3...v0.6.4) **Merged pull requests:** - Integrate with AtomsBase 0.3 (#814) (@mfherbst)
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v0.6.3
[Diff since v0.6.1](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.6.1...v0.6.3) **Closed issues:** - Latency (#402) - LDOS mixing for non-monotonic smearings (#787) **Merged pull requests:** - Implement more flexible Fermi level algorithm interface (#792) (@mfherbst) - Add simplistic time per SCF step printing (#806) (@mfherbst) - Add precompilation (#809) (@antoine-levitt) - Vastly improve GPU support (#813) (@mfherbst)
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v0.6.1
[Diff since v0.6.0](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.6.0...v0.6.1) **Closed issues:** - Crash with PyPlot (#808) **Merged pull requests:** - Remove load_xyz functions (#805) (@mfherbst)
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v0.6.0
[Diff since v0.5.15](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.5.15...v0.6.0) Note that this release increases the minor version and contains a number of breaking changes: - The `self_consistent_field` and `potential_mixing` SCF functions now check convergence in the density by default. This means that `self_consistent_field(basis; tol=1e-6)` now converges until the change in density between subsequent steps is below `1e-6`. Before it used to converge until the change in energy was less than `tol`. To recover the old behaviour use `self_consistent_field(basis; is_converged=DFTK.ScfConvergenceEnergy(tol))`. (#800) - The `load_lattice`, `load_atoms` and `load_positions` functions are now deprecated and will be removed in DFTK 0.6.1. Users are advised to use `AtomsIO` for the purpose of loading structures from external files. See https://docs.dftk.org/v0.6/examples/atomsbase/ and https://github.com/mfherbst/AtomsIO.jl for examples. - Instead of using NLSolve's Anderson acceleration we have switched to a built-in implementation, which we found more stable in practice. (#791) The NLSolve-been approach has been removed completely. - The deprecated `G_to_r` and `r_to_G` functions for FFTs have now been removed in favour of `ifft`, `fft` and similar. (#804) - The deprecated `n_bands` and `n_ep_extra` arguments from `self_consistent_field` have now been removed. (#804) **Closed issues:** - Struct for atoms (#118) - GPU discussion (#350) - SCF default tolerance should be on the density (#780) - Run GPU CI only after activation (#803) **Merged pull requests:** - Bugfix for computations of `δψ` and supercells (#775) (@epolack) - Switch default scf solver to builtin Anderson (#791) (@epolack) - Add developper documentation for GPU computations (#793) (@GVigne) - Correct PW parameterization comment (#795) (@epolack) - Add GPU CI via gitlab (#796) (@mfherbst) - Switch to density tolerance by default (#800) (@mfherbst) - Make cigpu badge a link to ci pipelines in gitlab (#801) (@carstenbauer) - Rely on AtomsIO for structure parsing (#802) (@mfherbst) - Remove deprecated features (#804) (@mfherbst)
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v0.5.15 Release: v0.5.15
[Diff since v0.5.14](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.5.14...v0.5.15) **Closed issues:** - Serialisation test fails (#782) **Merged pull requests:** - Make some computations in DFTK GPU-compatible (#712) (@GVigne) - Transfer phonon (#760) (@epolack) - Expand ForwardDiff support to LocalNonlinearity parameters (#779) (@niklasschmitz) - Bugfix for UPF (#781) (@epolack) - Specialisation for transfer along identical lattices (#783) (@epolack) - Printing fixes (#785) (@mfherbst) - Improve DOS plotting default axes ranges (#786) (@mfherbst) - Fix damping solver (#788) (@GVigne)
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v0.5.14 Release: v0.5.14
[Diff since v0.5.13](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.5.13...v0.5.14) **Merged pull requests:** - Ewald with ForwardDiff and merge (#774) (@epolack) - add a keyword argument to plot_dos to support user-defined unit (#776) (@kunyuan) - Warn for slated pymatgen removal (#778) (@mfherbst)