Tags: lucifer1004/DFTK.jl
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[Diff since v0.6.13](JuliaMolSim/DFTK.jl@v0.6.13...v0.6.14) **Merged pull requests:** - Update gross_pitaevskii.jl (JuliaMolSim#908) (@antoine-levitt) - Misc fixes (JuliaMolSim#910) (@epolack) - Fix a bug in spglib interface (JuliaMolSim#911) (@mfherbst)
[Diff since v0.6.12](JuliaMolSim/DFTK.jl@v0.6.12...v0.6.13) **Merged pull requests:** - Switching to TestItemRunner (JuliaMolSim#888) (@epolack) - Update test selection mechanism (JuliaMolSim#901) (@mfherbst) - Update Spglib (JuliaMolSim#903) (@mfherbst) - Bump minimal Julia version to 1.8 (JuliaMolSim#905) (@mfherbst) - Add cutoff parameter to PspUpf (JuliaMolSim#906) (@azadoks) **Closed issues:** - Use TestItemRunner.jl for managing tests (JuliaMolSim#866)
[Diff since v0.6.11](JuliaMolSim/DFTK.jl@v0.6.11...v0.6.12) **Merged pull requests:** - Computation of the Fourier transform of the force constant matrix of Ewald (JuliaMolSim#762) (@epolack) - CompatHelper: bump compat for Polynomials to 4, (keep existing compat) (JuliaMolSim#874) (@github-actions[bot]) - CompatHelper: bump compat for Spglib to 0.8, (keep existing compat) (JuliaMolSim#876) (@github-actions[bot]) - Implemented density transfer, added timings to hessian (JuliaMolSim#878) (@a-azzali) - Bump actions/checkout from 3 to 4 (JuliaMolSim#879) (@dependabot[bot]) - warning uses unexisting variable (JuliaMolSim#880) (@epolack) - fix for documenter 1.1 (JuliaMolSim#882) (@epolack) - Removing unsupported branch (JuliaMolSim#883) (@epolack) - Correct typo in preconditioners.jl (JuliaMolSim#885) (@gkemlin) - Updating SCF doc (JuliaMolSim#886) (@epolack) - Smaller fixes (JuliaMolSim#890) (@mfherbst) - Add missing `using Plots` to graphene example (JuliaMolSim#891) (@Technici4n) - Try to fix interval arithmetic tests by version bound (JuliaMolSim#894) (@mfherbst) - CompatHelper: add new compat entry for Statistics at version 1, (keep existing compat) (JuliaMolSim#897) (@github-actions[bot]) - CompatHelper: add new compat entry for Artifacts at version 1, (keep existing compat) (JuliaMolSim#898) (@github-actions[bot]) **Closed issues:** - ExtXYZ segfault (JuliaMolSim#889)
[Diff since v0.6.10](JuliaMolSim/DFTK.jl@v0.6.10...v0.6.11) **Merged pull requests:** - Add versioninfo function (JuliaMolSim#872) (@mfherbst) - Initial support for serialisation to JSON (JuliaMolSim#875) (@mfherbst)
[Diff since v0.6.9](JuliaMolSim/DFTK.jl@v0.6.9...v0.6.10) **Closed issues:** - Switch to ReTest (JuliaMolSim#508) - Unexpected error when using Crystallographic Information Framework (CIF) File Input (JuliaMolSim#863) **Merged pull requests:** - API change for Ewald and pairwise computations (JuliaMolSim#853) (@epolack) - Extend details on precompilation and developer setup (JuliaMolSim#862) (@mfherbst) - Parse element by number (JuliaMolSim#864) (@mfherbst) - Fix GPU CI (again) (JuliaMolSim#865) (@mfherbst) - Fix GPU tests (JuliaMolSim#867) (@vchuravy) - Fix for Ewald (JuliaMolSim#869) (@epolack) - CompatHelper: bump compat for Spglib to 0.7, (keep existing compat) (JuliaMolSim#870) (@github-actions[bot]) - Collection of some documentation extensions and bugfixes (JuliaMolSim#873) (@mfherbst)
[Diff since v0.6.8](JuliaMolSim/DFTK.jl@v0.6.8...v0.6.9) **Merged pull requests:** - Fix various smaller bugs (JuliaMolSim#860) (@mfherbst)
[Diff since v0.6.7](JuliaMolSim/DFTK.jl@v0.6.7...v0.6.8) **Closed issues:** - Initial guess density currently broken on GPU (JuliaMolSim#841) - unit and equation of calculated force (JuliaMolSim#847) - Minus sign in Fourier transform of projectors (JuliaMolSim#855) **Merged pull requests:** - Fix initial density guess generation for GPU runs (JuliaMolSim#850) (@zhubonan) - Fix sign in Fourier transform of projectors (JuliaMolSim#856) (@antoine-levitt) - Switch to PrecompileTools (JuliaMolSim#857) (@mfherbst) - Fix GPU CI by enforcing to run on CUDA 11 (JuliaMolSim#859) (@mfherbst)
[Diff since v0.6.6](JuliaMolSim/DFTK.jl@v0.6.6...v0.6.7) **Closed issues:** - Remove remaining ASE-dependent code (JuliaMolSim#756) - Mixed Reduced and Cartesian coords in apply_symop ? (JuliaMolSim#837) - Precompilation causes warning (JuliaMolSim#843) - Rounding issues cause bad wannier interface (JuliaMolSim#844) - how to customize/define an xc functional (JuliaMolSim#848) **Merged pull requests:** - Less ambiguous SymOp doc (JuliaMolSim#840) (@epolack) - Fix LAPACK non-orthogonality (JuliaMolSim#842) (@antoine-levitt) - Fix rounding in symmetry (JuliaMolSim#845) (@antoine-levitt) - Precompilation warning (JuliaMolSim#846) (@antoine-levitt)
[Diff since v0.6.5](JuliaMolSim/DFTK.jl@v0.6.5...v0.6.6) **Merged pull requests:** - Need to depend on AtomsIOPython in tests (JuliaMolSim#838) (@mfherbst) - More graceful numerical checks (JuliaMolSim#839) (@mfherbst)
[Diff since v0.6.4](JuliaMolSim/DFTK.jl@v0.6.4...v0.6.5) **Closed issues:** - Support ARM / aarch64 / "Apple silicon" M-series processors (JuliaMolSim#820) - Julia Nightly tests failing (JuliaMolSim#826) - Usage Support: Adding DFTK.jl to Matsci Discourse Community (JuliaMolSim#833) **Merged pull requests:** - Non-linear core correction and pseudopotential density guess (JuliaMolSim#766) (@azadoks) - Fixing some documentation layouts & duplicate (JuliaMolSim#815) (@epolack) - Model update constructor (JuliaMolSim#816) (@mfherbst) - MPI Allreduce fallbacks for aarch64 support (JuliaMolSim#821) (@azadoks) - Fix fast test execution (JuliaMolSim#827) (@epolack) - Fix Hamiltonian application for nonstandard models (JuliaMolSim#829) (@antoine-levitt) - Bump actions/checkout from 2 to 3 (JuliaMolSim#830) (@dependabot[bot]) - Bump codecov/codecov-action from 2 to 3 (JuliaMolSim#831) (@dependabot[bot]) - Fixing documentation links (JuliaMolSim#832) (@epolack) - Update introductory resources and publications (JuliaMolSim#834) (@mfherbst)
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