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This project is mirrored from https://*****@github.com/JuliaMolSim/DFTK.jl.git. Pull mirroring updated .
  • v0.6.20
    479cbe59 · Version bump ·
    [Diff since v0.6.19](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.6.19...v0.6.20)
    
    **Merged pull requests:**
    - Virial interface for AtomsCalculator (#959) (@CedricTravelletti)
    - Calculator State (#961) (@CedricTravelletti)
    - Add a preference option for DFTK threading (#972) (@antoine-levitt)
    - Ignore optim_res when saving scfres (#973) (@antoine-levitt)
    - Improve performance of stress calculations (#978) (@mfherbst)
    - Use the Simpson rule for integration of local part of PSPs (#982) (@abussy)
    - fix typo (#983) (@chillenb)
    - Update chat url to zulip (#984) (@mfherbst)
    - Updating TestItemRunner (#989) (@epolack)
    - Update Hartree potential notation in introductory docs (#990) (@niklasschmitz)
    
    **Closed issues:**
    - Stresses need an unreasonable amount of memory and runtime (#893)
    - Incompatible with TestItemRunner 1.0 (#988)
  • v0.6.19
    [Diff since v0.6.18](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.6.18...v0.6.19)
    
    **Merged pull requests:**
    - Crude import of some material from DFTK school (#941) (@mfherbst)
    - Nonlocal term for dynamical matrix (#944) (@epolack)
    - Option to specify timeout for SCFs (#948) (@mfherbst)
    - bump compat for Spglib to 0.9.4 (#949) (@github-actions[bot])
    - Update GTH pseudopotential database (#950) (@mkrack)
    - Phonons docs (#953) (@antoine-levitt)
    - Bump codecov/codecov-action from 3 to 4 (#955) (@dependabot[bot])
    - Fix mpi test (#956) (@epolack)
    - Atoms calculators: empty state by default. (#958) (@CedricTravelletti)
    - Fix normalization of wavefunctions (#960) (@antoine-levitt)
    - Docfix: Comment on spin index on density ρ (#962) (@niklasschmitz)
    - Sort eigenvalues after LOBPCG (#964) (@antoine-levitt)
    - Minor Correction to Docs: Update collinear_magnetism.jl (#965) (@JaydevSR)
    - fixing typos (#969) (@epolack)
    - Update PspUpf.jl : the range of l for r2_pswfcs  (#970) (@tyjerome)
    - Bump julia-actions/cache from 1 to 2 (#971) (@dependabot[bot])
    
    **Closed issues:**
    - Change of dimension in last kpoint when using non-converging scf (#963)
  • 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)
  • v0.6.17
    4250c8a2 · 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • v0.6.12
    455a08f9 · Make Aqua happy ·
    [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)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • v0.6.0
    85fb08dd · Avoid full instantiation ·
    [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)