Tags: JaydevSR/DFTK.jl
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[Diff since v0.6.17](JuliaMolSim/DFTK.jl@v0.6.17...v0.6.18) **Merged pull requests:** - Factorisation of phonon test cases (JuliaMolSim#822) (@epolack) - Inline equations fix (JuliaMolSim#947) (@epolack) **Closed issues:** - Rename q=k+G to something else (JuliaMolSim#753)
[Diff since v0.6.16](JuliaMolSim/DFTK.jl@v0.6.16...v0.6.17) **Merged pull requests:** - Atoms calculators compatible Calculator (JuliaMolSim#921) (@CedricTravelletti) - Uniform interface for direct minimisation and density interpolation (JuliaMolSim#936) (@mfherbst) - Fixes of some edge cases in checkpoint handling (JuliaMolSim#937) (@mfherbst) - Formatting / code improvement (JuliaMolSim#945) (@epolack) - Documentation on running DFTK on clusters (JuliaMolSim#946) (@mfherbst) **Closed issues:** - Possibility of using hybrid functionals (JuliaMolSim#530)
[Diff since v0.6.15](JuliaMolSim/DFTK.jl@v0.6.15...v0.6.16) **Merged pull requests:** - Dynamical matrix for local term (JuliaMolSim#752) (@epolack) - Bump actions/upload-artifact from 3 to 4 (JuliaMolSim#932) (@dependabot[bot]) - Fixing gpu (JuliaMolSim#933) (@epolack) - Improve performance of IO and serialisation (JuliaMolSim#935) (@mfherbst) **Closed issues:** - Non-linear core correction (JuliaMolSim#759) - Gpu CI Failure (JuliaMolSim#934)
[Diff since v0.6.14](JuliaMolSim/DFTK.jl@v0.6.14...v0.6.15) **Merged pull requests:** - Make xc term AD-compatible (JuliaMolSim#892) (@a-azzali) - Refactor bandstructure routines and json results (JuliaMolSim#895) (@mfherbst) - Add basic Wannier.jl integration (JuliaMolSim#899) (@Technici4n) - Move JSON3 dependency into extension module (JuliaMolSim#907) (@mfherbst) - Update README (JuliaMolSim#912) (@mfherbst) - Fix caching in CI (JuliaMolSim#915) (@epolack) - Suggestion for CI simplification (JuliaMolSim#916) (@mfherbst) - Fix typo (JuliaMolSim#918) (@lucifer1004) - Remove obsolete interatomic potentials interface (JuliaMolSim#919) (@mfherbst) - Misc changes (JuliaMolSim#920) (@epolack) - Remove collinear spin c-interface, which is now native in spglib (JuliaMolSim#924) (@mfherbst) - Fix a bug with scaling factors in the Hartree term (JuliaMolSim#926) (@ClementineBarat) - Removing reference to old functions (JuliaMolSim#927) (@epolack) - Move all requires-based optional code to extension modules (JuliaMolSim#930) (@mfherbst) **Closed issues:** - Add interface to GPAW (JuliaMolSim#133) - Implement ONCVPSP (Norm-converving Vanderbilt PSPs) (JuliaMolSim#134) - Togglable timings (JuliaMolSim#293) - Implement nonlinear core correction (JuliaMolSim#335) - Include `Manifest.toml` in the repo? (JuliaMolSim#922)
[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)
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