Releases | Open Source Science

DFTK - v0.7.16

DFTK v0.7.16

Merged pull requests: - Remove old ForwardDiff complex workarounds (#1115) (@niklasschmitz) - Introduce a lazy kpoint generation (#1116) (@mfherbst) - Fix Simpson quadrature for uniform points (#1117) (@Technici4n) - Integrate PseudoFamily closer with Model (#1118) (@mfherbst)

Closed issues: - Make dependency on PseudoPotentialData hard? (#1109)

- Julia
Published by github-actions[bot] 8 months ago

DFTK - v0.7.15

DFTK v0.7.15

Diff since v0.7.14

Merged pull requests: - Small updates to GeometryOptimizationExt (#1112) (@mfherbst) - Drop ForwardDiff 0.10 compat, keep only ForwardDiff 1 (#1114) (@niklasschmitz)

Closed issues: - Wrong shear stress when disabling symmetries (pre ForwardDiff 1.0) (#1113)

- Julia
Published by github-actions[bot] 8 months ago

DFTK - v0.7.14

DFTK v0.7.14

Diff since v0.7.13

Merged pull requests: - CompatHelper: bump compat for ForwardDiff to 1, (keep existing compat) (#1084) (@github-actions[bot]) - GPU optimized symmetry operations (#1097) (@abussy) - Inexact Krylov methods and adaptive response (#1098) (@mfherbst) - KernelAbstractions for FFTs (#1099) (@abussy) - Response benchmarks (#1106) (@mfherbst) - Update IPI interface example (#1107) (@mfherbst) - Add symmetry checks for CPU performance (#1108) (@abussy)

- Julia
Published by github-actions[bot] 8 months ago

DFTK - v0.7.13

DFTK v0.7.13

Diff since v0.7.12

Merged pull requests: - CompatHelper: bump compat for Interpolations to 0.16, (keep existing compat) (#1096) (@github-actions[bot]) - add τ in energy_hamiltonian required for some TermXc (#1100) (@aouinaayoub) - Fix bug with TimerOutputs (#1103) (@mfherbst)

- Julia
Published by github-actions[bot] 9 months ago

DFTK - v0.7.12

DFTK v0.7.12

Diff since v0.7.11

Merged pull requests: - GPU optimization of LOBPCG (#1068) (@abussy) - Update tutorial.jl (#1085) (@m-schwendt) - Fix occupation insulator (#1090) (@mfherbst) - CompatHelper: bump compat for DifferentiationInterface to 0.7, (keep existing compat) (#1091) (@github-actions[bot]) - Add basic DFTK benchmarks (#1093) (@mfherbst) - Proposal for badly failing cases (#1094) (@mfherbst)

Closed issues: - Float instability of Fermi-level derivative of Chi0 for temperature & large band gap (#1089)

- Julia
Published by github-actions[bot] 9 months ago

DFTK - v0.7.11

DFTK v0.7.11

Diff since v0.7.10

Merged pull requests: - Fix ForwardDiff for lattice strain DFPT response (#1054) (@niklasschmitz) - Hgh Cleanup (#1075) (@raphaelzstone) - Update feature docs page (#1076) (@mfherbst) - Fix force symmetrisation bug (#1077) (@mfherbst) - Added kweights to gradient and precond. in direct_minimization.jl (#1078) (@elorannug) - FD test forces (#1080) (@mfherbst) - Fix nonlocal forces and add test case (#1081) (@Technici4n)

- Julia
Published by github-actions[bot] 11 months ago

DFTK - v0.7.10

DFTK v0.7.10

Diff since v0.7.9

Merged pull requests: - Experimental AMDGPU support (#858) (@mfherbst) - Tweak bookkeeping in LOBPCG (#980) (@antoine-levitt) - Quickfix: Add kinetic energy density to places (#1069) (@mfherbst) - Fix GPU runs (#1071) (@abussy) - Cleanup CI (#1072) (@mfherbst) - Extend GPU documentation (#1073) (@mfherbst)

Closed issues: - Eigensolver not converged (#979)

- Julia
Published by github-actions[bot] 12 months ago

DFTK - v0.7.9

DFTK v0.7.9

Diff since v0.7.8

Merged pull requests: - Minor optimization of the LOBPCG solver (#1037) (@abussy) - Drop ChainRulesCore dependency (#1051) (@niklasschmitz) - Change default to ResponseOptions(verbose=true) (#1053) (@niklasschmitz) - Fix energy cutoff smearing example (#1055) (@niklasschmitz) - Enable AtomicLocal term computation on the GPU (#1056) (@abussy) - Use DifferentationInterface instead of DiffResults (#1057) (@Technici4n) - Enable GPU pre-compilation (#1060) (@mfherbst) - Port XC term instantiation and forces to GPU (#1061) (@abussy) - Minor optimization of FFTGrid initialization (#1062) (@abussy) - Bump julia-actions/setup-julia from 1 to 2 (#1063) (@dependabot[bot])

- Julia
Published by github-actions[bot] about 1 year ago

DFTK - v0.7.8

DFTK v0.7.8

Diff since v0.7.7

Merged pull requests: - CompatHelper: bump compat for KrylovKit to 0.9, (keep existing compat) (#1050) (@github-actions[bot])

- Julia
Published by github-actions[bot] about 1 year ago

DFTK - v0.7.7

DFTK v0.7.7

Diff since v0.7.6

Merged pull requests: - CompatHelper: bump compat for GPUArraysCore to 0.2, (keep existing compat) (#1008) (@github-actions[bot]) - Start deprecating DFTK-bundled pseudopotential repository (#1047) (@mfherbst)

- Julia
Published by github-actions[bot] about 1 year ago

DFTK - v0.7.6

DFTK v0.7.6

Diff since v0.7.5

Merged pull requests: - Move from IterativeSolvers to KrylovKit (#1043) (@mfherbst) - Automatically use rcut from PseudoFamily when possible (#1044) (@Technici4n) - Calculator calls interpolate for near-matching density (#1045) (@mfherbst) - Add phonon example (#1046) (@mfherbst)

Closed issues: - Phonon example (#1040)

- Julia
Published by github-actions[bot] about 1 year ago

DFTK - v0.7.5

DFTK v0.7.5

Diff since v0.7.4

Merged pull requests: - Be more conservative when selecting initial number of bands (#1038) (@mfherbst) - Expose supersampling in PlaneWaveBasis interface (#1041) (@mfherbst) - Small updates to harmonise with new PseudoLibrary (#1042) (@mfherbst)

- Julia
Published by github-actions[bot] about 1 year ago

DFTK - v0.7.4

DFTK v0.7.4

Diff since v0.7.3

Merged pull requests: - Minor optimization of nonlocal term (#1036) (@abussy) - Mention response and DFPT more prominently (#1039) (@mfherbst)

- Julia
Published by github-actions[bot] about 1 year ago

DFTK - v0.7.3

DFTK v0.7.3

Diff since v0.7.2

Merged pull requests: - Update to AtomsBase 0.5 (#1033) (@mfherbst)

Closed issues: - Cannot import Materials Project CIF files (#1035)

- Julia
Published by github-actions[bot] about 1 year ago

DFTK - v0.7.2

DFTK v0.7.2

Diff since v0.7.1

Merged pull requests: - Speed-up symmetrize_ρ (#1025) (@abussy) - Change DFTK thread count to a runtime setting (#1028) (@Technici4n) - Enable force calculations on GPU runs (#1031) (@abussy)

Closed issues: - Setting a >1 threading preference will trigger a recompilation and make it fail (#1012)

- Julia
Published by github-actions[bot] about 1 year ago

DFTK - v0.7.1

DFTK v0.7.1

Diff since v0.7.0

Merged pull requests: - No longer allow high-level model construction without pseudos (#1030) (@mfherbst)

- Julia
Published by github-actions[bot] about 1 year ago

DFTK - v0.7.0

DFTK v0.7.0

Diff since v0.6.20

Note that this release increases the minor version and contains a number of breaking changes:

SCF solver implementations have changed their API from ρout = F(ρin) to ρout, info_out = F(ρin, info_in). This means that many of DFTK's learning resources (which use this feature to introduce the concepts of basic SCF algorithms) need to be adapted for DFTK 0.7. (#811)
The model_LDA, model_PBE and model_SCAN functions are now deprecated and will be removed in a later DFTK version. Use model_DFT(system; functionals=LDA(), kwargs...) or similar (functionals=PBE(), functionals=SCAN()) (#994).
The model_DFT syntax with an array of functionals in the last argument is deprecated and will be removed in a later DFTK version. Instead of model_DFT(system, [:lda_x]; kwargs...) use model_DFT(system; functionals=[:lda_x], kwargs...) (#994)
The model constructors in combination with AtomsBase systems no longer respect the :pseudopotential atom keys. To specify the pseudopotentials in combination with the AtomsBase interface now use the pseudopotentials keyword argument of the model constructors. E.g. instead of running system = attach_psp(system; Si="hgh/lda/si-q4"); model = model_DFT(system; kwargs...) use model = model_DFT(system; pseudopotentials=Dict(:Si => "hgh/lda/si-q4")). Note that the new PseudoPotentialData.PseudoFamily objects can also be passed as values to the pseudopotentials keywords, which is often simpler. (#1020)
The attach_psp function has been removed due to the above change. Use the new model_DFT(system; pseudopotential=Dict(:Si => "hgh/lda/si-q4"), kwargs...) syntax instead. (#1020)
The ElementPsp(key; psp) constructor is deprecated and will be removed in a later DFTK version, use instead Element(key, psp) which is now more powerful (psp can be a PspHgh, PspUpf or PseudoPotentialData.PseudoFamily). (#1020)
The deprecated kgrid_from_minimal_spacing function has been removed in favour of kgrid_from_maximal_spacing (#994)
The deprecated ScfDiagtol function has been removed. Use AdaptiveDiagtol now (#994)

Merged pull requests: - Change internal fixed-point API to (x, info) = f(x, info) to simplify SCF metadata tracking (#811) (@epolack) - Adaptive-depth anderson (#939) (@mfherbst) - Add DFT book to resources (#991) (@mfherbst) - Solutions to discretisation exercises (#993) (@dianetambey) - Drop deprecated features and a round of docs updating (#994) (@mfherbst) - Minor refactoring of the FFTs (#996) (@abussy) - Enhance user experience with MPI (#997) (@abussy) - MPI workarounds for aarch64 (#999) (@abussy) - CompatHelper: bump compat for JLD2 in [weakdeps] to 0.5, (keep existing compat) (#1000) (@github-actions[bot]) - Update literature (#1001) (@mfherbst) - Reupload the projected density of states (#1002) (@xuequan818) - Update README.md (#1004) (@antoine-levitt) - Make solve_ΩplusK MPI-compatible (#1005) (@Technici4n) - Optimize apply_K (#1006) (@Technici4n) - Use latest pre-release version instead of nightly for CI against upcoming versions (#1010) (@Technici4n) - ForwardDiff for response derivatives with PspUpf pseudopotentials (#1013) (@niklasschmitz) - Fix typo in selfconsistentfield documentation (#1015) (@Technici4n) - Refinement of density and forces (#1016) (@Technici4n) - Bump codecov/codecov-action from 4 to 5 (#1018) (@dependabot[bot]) - Remove dependency on DftFunctionals.change_parameters fallback behavior for functionals without parameters (#1019) (@niklasschmitz) - Use PseudoPotentialData.jl instead of Artifacts (#1020) (@mfherbst) - Fix Fermi-Dirac occupation overflow and remove custom ForwardDiff rule (#514) (#1022) (@niklasschmitz) - Speed up AtomicLocal forces (#1024) (@abussy) - Fix #1026: Allow GPU arrays in FFTGrid (#1029) (@Technici4n)

Closed issues: - Fix AD for small occupations (#514) - Typo in self_consistent_field documentation (#1003) - DFTK broken on GPUs (#1026)

- Julia
Published by github-actions[bot] about 1 year ago

DFTK - v0.6.20

DFTK v0.6.20

Diff since v0.6.19

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)

- Julia
Published by github-actions[bot] over 1 year ago

DFTK - v0.6.19

DFTK v0.6.19

Diff since v0.6.18

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 collinearmagnetism.jl (#965) (@JaydevSR) - fixing typos (#969) (@epolack) - Update PspUpf.jl : the range of l for r2pswfcs (#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)

- Julia
Published by github-actions[bot] almost 2 years ago

DFTK - v0.6.18

DFTK v0.6.18

Diff since v0.6.17

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)

- Julia
Published by github-actions[bot] about 2 years ago

DFTK - v0.6.17

DFTK v0.6.17

Diff since v0.6.16

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)

- Julia
Published by github-actions[bot] about 2 years ago

DFTK - v0.6.16

DFTK v0.6.16

Diff since v0.6.15

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)

- Julia
Published by github-actions[bot] about 2 years ago

DFTK - v0.6.15

DFTK v0.6.15

Diff since v0.6.14

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)

- Julia
Published by github-actions[bot] about 2 years ago

DFTK - v0.6.14

DFTK v0.6.14

Diff since v0.6.13

Merged pull requests: - Update gross_pitaevskii.jl (#908) (@antoine-levitt) - Misc fixes (#910) (@epolack) - Fix a bug in spglib interface (#911) (@mfherbst)

- Julia
Published by github-actions[bot] about 2 years ago

DFTK - v0.6.13

DFTK v0.6.13

Diff since v0.6.12

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)

- Julia
Published by github-actions[bot] over 2 years ago

DFTK - v0.6.12

DFTK v0.6.12

Diff since v0.6.11

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)

- Julia
Published by github-actions[bot] over 2 years ago

DFTK - v0.6.11

DFTK v0.6.11

Diff since v0.6.10

Merged pull requests: - Add versioninfo function (#872) (@mfherbst) - Initial support for serialisation to JSON (#875) (@mfherbst)

- Julia
Published by github-actions[bot] over 2 years ago

DFTK - v0.6.10

DFTK v0.6.10

Diff since v0.6.9

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)

- Julia
Published by github-actions[bot] over 2 years ago

DFTK - v0.6.9

DFTK v0.6.9

Diff since v0.6.8

Merged pull requests: - Fix various smaller bugs (#860) (@mfherbst)

- Julia
Published by github-actions[bot] almost 3 years ago

DFTK - v0.6.8

DFTK v0.6.8

Diff since v0.6.7

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)

- Julia
Published by github-actions[bot] almost 3 years ago

DFTK - v0.6.7

DFTK v0.6.7

Diff since v0.6.6

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)

- Julia
Published by github-actions[bot] almost 3 years ago

DFTK - v0.6.6

DFTK v0.6.6

Diff since v0.6.5

Merged pull requests: - Need to depend on AtomsIOPython in tests (#838) (@mfherbst) - More graceful numerical checks (#839) (@mfherbst)

- Julia
Published by github-actions[bot] almost 3 years ago

DFTK - v0.6.5

DFTK v0.6.5

Diff since v0.6.4

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)

- Julia
Published by github-actions[bot] almost 3 years ago

DFTK - v0.6.4

DFTK v0.6.4

Diff since v0.6.3

Merged pull requests: - Integrate with AtomsBase 0.3 (#814) (@mfherbst)

- Julia
Published by github-actions[bot] about 3 years ago

DFTK - v0.6.3

DFTK v0.6.3

Diff since v0.6.1

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)

- Julia
Published by github-actions[bot] about 3 years ago

DFTK - v0.6.1

DFTK v0.6.1

Diff since v0.6.0

Closed issues: - Crash with PyPlot (#808)

Merged pull requests: - Remove load_xyz functions (#805) (@mfherbst)

- Julia
Published by github-actions[bot] about 3 years ago

DFTK - v0.6.0

DFTK v0.6.0

Diff since v0.5.15

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)

- Julia
Published by github-actions[bot] about 3 years ago

DFTK - v0.5.15

DFTK v0.5.15

Diff since v0.5.14

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)

- Julia
Published by github-actions[bot] about 3 years ago

DFTK - v0.5.14

DFTK v0.5.14

Diff since v0.5.13

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)

- Julia
Published by github-actions[bot] over 3 years ago

DFTK - v0.5.13

DFTK v0.5.13

Diff since v0.5.12

Closed issues: - Unsure about role of l_local in UPF (#765) - Error with irrfbz_path (#767)

Merged pull requests: - Splitting computations of δψ and δocc (#758) (@epolack) - Require Interpolations 1.14 (#768) (@antoine-levitt) - Update Brillouin to 0.5.10 (#769) (@antoine-levitt) - More systematic use of named tuples (#770) (@epolack) - update comments and dH->dV (#771) (@gkemlin) - Computing density with occupation threshold (#772) (@epolack) - Drop compatibility for older versions (#773) (@mfherbst)

- Julia
Published by github-actions[bot] over 3 years ago

DFTK - v0.5.12

DFTK v0.5.12

Diff since v0.5.11

Closed issues: - Test on forces derivatives is failing unexpectedly (#742) - Broken link (#763)

Merged pull requests: - Cell to supercell routines (#627) (@LaurentVidal95) - Shifting functions for k-points (#714) (@epolack) - Support for NC pseudos in UPF format (#741) (@azadoks) - Custom CG (#750) (@gkemlin) - Optimize symmetry checking (#751) (@antoine-levitt) - Added reference for the energy cutoff smearing (#754) (@LaurentVidal95) - update forces publication (#755) (@gkemlin) - CG callback (#757) (@gkemlin) - Integrate pseudopotential documentation (#764) (@mfherbst)

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Published by github-actions[bot] over 3 years ago

DFTK - v0.5.11

DFTK v0.5.11

Diff since v0.5.10

Merged pull requests: - Allowing for fixed Fermi level (#727) (@epolack) - DFPT paper (#747) (@gkemlin) - Switch chat spaces to zulip (#748) (@mfherbst)

- Julia
Published by github-actions[bot] over 3 years ago

DFTK - v0.5.10

DFTK v0.5.10

Diff since v0.5.9

Closed issues: - Use real FFTs (#36) - Derivative in Fourier space of real function not real (#694) - Reduce computation time for energy calculation (#703)

Merged pull requests: - Band structure for non-standard lattice, cleanup (#555) (@jaemolihm) - Bump compat for MPI to 0.20 (#743) (@github-actions[bot]) - Fix forces with symmetries (#744) (@antoine-levitt) - Update citations (#745) (@mfherbst)

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Published by github-actions[bot] over 3 years ago

DFTK - v0.5.9

DFTK v0.5.9

Diff since v0.5.8

Closed issues: - Dynamically adjust number of targeted bands in SCF (#562) - Get rid of nepextra (#652) - Failling CI (#730)

Merged pull requests: - Automatically adapt number of bands during SCF (#695) (@mfherbst) - Make LOBPCG GPU-compatible (#711) (@GVigne) - Fix computation of Fermi level at zero temperature (#728) (@gkemlin) - Misc fixes for the examples (#731) (@epolack) - Restrict upper version bound to Brillouin.jl (#734) (@mfherbst) - Small bugfixes and changes (#736) (@mfherbst) - Make CUDA an optional dependency (#738) (@mfherbst) - Test for consistency of psp correction (#739) (@mfherbst) - Save some matrix-vector products in Sternheimer solver (#740) (@gkemlin)

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Published by github-actions[bot] over 3 years ago

DFTK - v0.5.8

DFTK v0.5.8

Diff since v0.5.7

Closed issues: - Gtor/rtoG -> ifft/fft? (#715) - Type question (#724)

Merged pull requests: - Add blowup functions to Kinetic term for cutoff smearing (#696) (@LaurentVidal95) - ForwardDiff: Return dual energies in scfres (#709) (@niklasschmitz) - Add a few NaN checks in LOBPCG (#710) (@GVigne) - Remove advertisement for summer school (#716) (@mfherbst) - Derivative of complex erfc (#720) (@epolack) - Changing naming convention for FFT (#721) (@epolack) - Introduce irfft for inverse FFT of real-valued quantities (#722) (@epolack) - Adding ElementGaussian (#723) (@epolack) - Fix definition of erfc (#725) (@epolack) - Add brackets around where clauses (#726) (@epolack)

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Published by github-actions[bot] over 3 years ago

DFTK - v0.5.7

DFTK v0.5.7

Diff since v0.5.6

Merged pull requests: - Add documentation about conducting a convergence study (#701) (@killah-t-cell) - Fix some image links in documentation (#713) (@mfherbst)

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Published by github-actions[bot] over 3 years ago

DFTK - v0.5.6

DFTK v0.5.6

Diff since v0.5.5

Closed issues: - Overly excessive n_bands by default for spin-polarised calculations (#692)

Merged pull requests: - DFTK Juliacon demo code (#677) (@mtowara) - Overhaul docs organisation (#684) (@antoine-levitt) - Reduce default number of bands for spin-polarised (#693) (@mfherbst) - Fix dual handling for parametrised functionals (#699) (@mfherbst) - Typo in dos.jl (#702) (@gkemlin) - Zygote scf merge (#705) (@mtowara) - Update to next spglib (#707) (@mfherbst)

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Published by github-actions[bot] over 3 years ago

DFTK - v0.5.5

DFTK v0.5.5

Diff since v0.5.4

Merged pull requests: - Integrate with DftFunctionals.jl (#633) (@mfherbst) - Cap tolerance in check on electron count (#682) (@mfherbst) - Graphene band structure (#683) (@antoine-levitt) - CompatHelper: bump compat for Interpolations to 0.14, (keep existing compat) (#685) (@github-actions[bot]) - Fixup stylistic aspects raised in #633 (#686) (@mfherbst) - Fix bug on magnetization in guess_density (#687) (@gkemlin) - Band energy derivatives using ForwardDiff (#688) (@mfherbst) - Add code for paper by Cazalis on 2D-confined graphene (#689) (@antoine-levitt)

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Published by github-actions[bot] over 3 years ago

DFTK - v0.5.4

DFTK v0.5.4

Diff since v0.5.3

Closed issues: - How to set up models (#666) - Stronger type annotations for model construction (#668) - Get rid of lowpassforsymmetry! (#672) - Don't hardcode ylims in band structure (#674) - MPI error with redirect_stdout() (#681)

Merged pull requests: - Handling complex numbers for PairwisePotential (#655) (@epolack) - Add more type annotations to model constructors (#670) (@mfherbst) - Performance optimizations (#671) (@antoine-levitt) - Handling of extra bands in response calculations (#679) (@gkemlin) - Store Gvectors and rvectors in the basis (#680) (@antoine-levitt)

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Published by github-actions[bot] over 3 years ago

DFTK - v0.5.3

DFTK v0.5.3

Diff since v0.5.2

Closed issues: - Rewrite ewald (#656) - DFTK doesn't precompile (#660)

Merged pull requests: - Precompute Ewald summation bounds (#659) (@niklasschmitz) - Small changes to improve working with intervals (#661) (@mfherbst) - Testing RealSpaceMultiplication consistency as well (#662) (@epolack) - Refactor Pairwise term to precompute summation bounds (#663) (@niklasschmitz) - fix typo (#664) (@killah-t-cell) - Fix performance gotcha (#665) (@antoine-levitt) - Turn LOBPCG problem size warning to error (#667) (@antoine-levitt)

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Published by github-actions[bot] over 3 years ago

DFTK - v0.5.2

DFTK v0.5.2

Diff since v0.5.1

Closed issues: - Fix forwarddiff with symmetries (#643) - Tolerance issue when using ForwardDiff (#651)

Merged pull requests: - Forwarddiff for metals (#638) (@mfherbst) - Fix cart (#657) (@epolack) - Forward-diff support for pseudo parameters (#658) (@mfherbst)

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Published by github-actions[bot] over 3 years ago

DFTK - v0.5.1

DFTK v0.5.1

Diff since v0.5.0

Closed issues: - Pretty traces (#123) - Define and use cis2pi (#400) - Direct minimization with Double64 does not work (#428) - Investigate forces test failure (#625) - Help Needed (#649)

Merged pull requests: - Remove dead and unused code (#634) (@mfherbst) - Remove deprecation wrappers (#635) (@mfherbst) - Zygote scf (#636) (@mtowara) - Use chemical_formula function from AtomsBase (#639) (@mfherbst) - Simplify pwbasis constructors (#640) (@antoine-levitt) - Add and use cis2pi functions (#641) (@kvnoct) - Filter rgrid symmetries (#642) (@antoine-levitt) - Zygote scf (#644) (@mtowara) - Integrate with InteratomicPotentials.jl (#645) (@jrdegreeff) - CompatHelper: bump compat for Roots to 2, (keep existing compat) (#646) (@github-actions[bot]) - Test consistency of local potential in both real and Fourier space (#647) (@antoine-levitt) - Using Cartesian routine (#648) (@epolack) - update support for InteratomicPotentials v0.2 (#654) (@jrdegreeff)

- Julia
Published by github-actions[bot] almost 4 years ago

DFTK - v0.5.0

DFTK v0.5.0

Diff since v0.4.7

Note that this release increases the minor version and contains a number of breaking changes:

The atoms field in the Model data structure, which used to contain pairs mapping from an element to a list of associated positions, is now split up into a plain atoms vector (containing a flat and repeated list of all elements) and a positions vector (containing the list of respective positions). I.e. whereas before one would have, for example: julia Ga = ElementCoulomb(:Ga) As = ElementCoulomb(:As) atoms = [Ga => [[0.1, 0.2, 0.3], [0.4, 0.5, 0.6], ], As => [[0.7, 0.8, 0.9], ], ] we now have julia Ga = ElementCoulomb(:Ga) As = ElementCoulomb(:As) atoms = [Ga, Ga, As] positions = [[0.1, 0.2, 0.3], [0.4, 0.5, 0.6], [0.7, 0.8, 0.9], ] This change is carried forward to all interfaces of DFTK. This means that all Model constructors as well as the model_atomic, model_DFT, model_LDA, model_PBE, model_SCAN functions change interface. E.g. constructing an LDA model for this fictitious gallium arsenide system could now be done as such: ```julia Ga = ElementCoulomb(:Ga) As = ElementCoulomb(:As) atoms = [Ga, Ga, As] positions = [[0.1, 0.2, 0.3], [0.4, 0.5, 0.6], [0.7, 0.8, 0.9], ]

lattice = 5.6 * I(3) model = modelLDA(lattice, atoms, positions) ``All examples and tests have been updated and can be used to draw examples for the new interface. For convenience and to simplify amending downstream code the oldmodelLDA` etc. function have not been completely removed for now, but only marked as deprecated. However, removal will occur at the next patch release. (#626)
The compute_forces and compute_forces_cart functions now also return arrays of Vec3 (Static vector of 3 dimensions). These vectors are the forces on a particular atom in the same order as the model.positions and model.atoms arrays. (#626)
The Model(lattice; atoms, positions, kwargs...) constructor has been dropped in favour of Model(lattice, atoms, positions; kwargs...), i.e. atoms and positions are now positional arguments. This was done to make the constructor resemble more the structure of the model_LDA, model_PBE, etc. functions. (#629).
The default LDA model constructed by model_LDA is now [:lda_x, :lda_c_pw] instead of [:lda_xc_teter93]. To return to the old behaviour replace model_LDA(lattice, atoms, positions; kwargs...) by model_DFT(lattice, atoms, positions, :lda_xc_teter93; kwargs...). (#629)
The default kshift in the PlaneWaveBasis constructor is now always (0, 0, 0). It used to be 1/2 in one direction in case the kgrid was even in this direction. Manually specifying the desired kshift returns the old behaviour. (#630)
The load_psp(element; kwargs...) function is discontinued and has been removed. Instead use a combination of list_psp(element; kwargs...) with load_psp(identifier) or the attach_psp(system::AbstractSystem) function. (#558)
The deprecated compute_stresses(scfres) function has now been removed in favour of compute_stresses_cart(scfres). (#628)
The deprecated PowerNonlinearity(C, α) constructor has now been removed in favour of LocalNonlinearity(ρ -> C * ρ^α). (#628)

Closed issues: - Autodiff (#107) - Figure out notations for the symmetry operations (#266) - Possibility to "unfold" the k grid (#382) - Make another round of profiling (#425) - Improve density computation (#456) - Employing DFTK results for Machine-Learning (#595) - Refactor SymOp to be primarily (W,w) rather than (S,tau) (#618) - Remove ksymops (#621)

Merged pull requests: - Integrate with AtomsBase (#558) (@mfherbst) - Adding framework for pairwise interactions (#602) (@epolack) - Random optimization (#610) (@antoine-levitt) - Fix performance issue in block array (#611) (@antoine-levitt) - Small cleanup in LOBPCG (#612) (@mfherbst) - Remove coordinatecart field from Kpoint (#613) (@niklasschmitz) - Small optimizations (#615) (@antoine-levitt) - Refactoring diagonalizeall_kblocks (#617) (@antoine-levitt) - Symop refactoring (again!) (#619) (@antoine-levitt) - Fixes for julia 1.8 (#620) (@mfherbst) - Excise ksymops (#622) (@antoine-levitt) - Excise symops, part 2 (#624) (@antoine-levitt) - Refactor atoms field in Model (#626) (@mfherbst) - Remove deprecated features (#628) (@mfherbst) - Make atoms and positions positional arguments of the Model (#629) (@mfherbst) - Change default kshift to zero (#630) (@mfherbst) - Remove kpoint fallback (#631) (@mfherbst) - Remove final mention of ksymops (#632) (@mfherbst)

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Published by github-actions[bot] almost 4 years ago

DFTK - v0.4.7

DFTK v0.4.7

Diff since v0.4.6

Closed issues: - Segfault in preconditioning (#529) - Investigate eigensolver bad convergence (#578) - Convergence monitoring (#579) - De-threadiding parallel loops (#588)

Merged pull requests: - CompatHelper: bump compat for Polynomials to 3, (keep existing compat) (#598) (@github-actions[bot]) - Use Val(true) in Gtor to help const-prop (#605) (@antoine-levitt) - Change printing (#606) (@antoine-levitt) - Switch maximum iteration count to 100 (#607) (@antoine-levitt) - Fix unsafe use of unpack (#608) (@antoine-levitt)

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Published by github-actions[bot] almost 4 years ago

DFTK - v0.4.6

DFTK v0.4.6

Diff since v0.4.5

Closed issues: - Use symmetrization for forces (#515)

Merged pull requests: - Replace @timing_seq by thread-local timers (#574) (@mfherbst) - Optimization to density building (#575) (@antoine-levitt) - Cleanup Chi0Mixing docstrings and timings (#576) (@mfherbst) - Symop refactoring (#577) (@antoine-levitt) - Fix type in periodic problems guide (#580) (@epolack) - AtomicNonlocal Zygote compatibility (#581) (@mtowara) - Show function for kpoints (#582) (@antoine-levitt) - Proper integration of SCF with ForwardDiff (#583) (@mfherbst) - Schur complement in Sternheimer solver (#584) (@gkemlin) - Selection from zoo of PBE functionals (#586) (@mfherbst) - Use symmetrization in density construction (#589) (@antoine-levitt) - Remove a forwarddiff workaround (#590) (@antoine-levitt) - Fix threading (#592) (@antoine-levitt) - Fix formula to match comment (#594) (@epolack) - Symmetrize forces (#596) (@antoine-levitt) - Simplify the erfc cutoff in ewald (#597) (@antoine-levitt) - Support for multiple partials in ForwardDiff SCF (#599) (@niklasschmitz) - Using pseudo-inverse for one- and two-dimensional cells (#601) (@epolack) - Fix stress symmetrization (#603) (@antoine-levitt) - Add explicit error if SCF is used with no kinetic term (#604) (@epolack)

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Published by github-actions[bot] almost 4 years ago

DFTK - v0.4.5

DFTK v0.4.5

Diff since v0.4.4

Closed issues: - Make perturbation-based error bounds available in master (#560)

Merged pull requests: - Merge the two functions for standardising cells (#568) (@mfherbst) - More XC fallback implementations (#569) (@mfherbst) - Recode ldacvwn (#570) (@antoine-levitt) - Implement meta-GGA functionals (#571) (@mfherbst) - Implement meta-GGAs depending on the laplacian of the density (#572) (@mfherbst) - Remove outdated and broken ABINIT interface (#573) (@mfherbst)

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Published by github-actions[bot] about 4 years ago

DFTK - v0.4.4

DFTK v0.4.4

Diff since v0.4.3

Closed issues: - Error showing basis without kshift (#554)

Merged pull requests: - Turn generators into arrays (#556) (@antoine-levitt) - Implement Marzari-Vanderbilt-DeVita-Payne (cold) smearing (#557) (@azadoks) - Fix typo (#559) (@haampie) - new example using AD to compute error bounds for forces (#561) (@gkemlin) - [WIP] Zygote SCF (#563) (@niklasschmitz) - Generalize PowerNonlinearity to LocalNonlinearity (#564) (@antoine-levitt) - Simplify xc fallbacks, allow second derivatives, remove codegen (#565) (@antoine-levitt) - Reformulate readme (#566) (@mfherbst)

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Published by github-actions[bot] about 4 years ago

DFTK - v0.4.3

DFTK v0.4.3

Diff since v0.4.2

Merged pull requests: - Update to Wannier example and rename atomic_symbol (#550) (@mfherbst) - Refactor ene_ops and Terms interface (#551) (@mfherbst) - Remove model backreference from Kpoint structure (#552) (@mfherbst) - Include advertisement to DFTK school 2022 (#553) (@mfherbst)

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Published by github-actions[bot] about 4 years ago

DFTK - v0.4.2

DFTK v0.4.2

Diff since v0.4.1

Closed issues: - Magnetic fields in Package features. (#544) - Atomic positions in cartesian coordinates (#546)

Merged pull requests: - First steps towards an interface to wannier90 (#518) (@LaurentVidal95) - Fixed minor issues in periodicproblems tutorial (#541) (@cw-tan) - Kinetic Energy Density function (#543) (@cw-tan) - Change magnetic field wording in docs (#545) (@mfherbst) - CompatHelper: bump compat for SpecialFunctions to 2, (keep existing compat) (#547) (@github-actions[bot]) - Docfix: Math rendering for guessdensity (#548) (@niklasschmitz) - Add basic routine for wannier plotting (#549) (@mfherbst)

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Published by github-actions[bot] about 4 years ago

DFTK - v0.4.1

DFTK v0.4.1

Diff since v0.4.0

Closed issues: - Convergence issues with HybridMixing and shifed k-Point meshes (#283) - Kinetic Terms (#538) - Wrong spglib spacegroup (#539)

Merged pull requests: - Avoid two-step division and rounding (#537) (@antoine-levitt) - Fix spglib wrapper bug (wrong transpose) (#540) (@jaemolihm)

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Published by github-actions[bot] over 4 years ago

DFTK - v0.4.0

DFTK v0.4.0

Diff since v0.3.10

Note that this release increases the minor version and contains a number of breaking changes:

The bandstructure plotting mechanism (plot_bandstructure and friends) now uses Brillouin.jl to determine the kpath instead of the pymatgen python library. Since this effectively changes the determined kpath from the Setyawan-Curtarolo convention to the Hinuma et. al. convention the obtained bands will now differ in some cases. (#496)
LdosMixing is now the default mixing/preconditioning for self-consistent field iterations. Due to the auto-adapting nature of this approach we expect this to be a better default mixing choice, albeit it likely implies performance penalties for small systems. The old behaviour can be restored by passing mixing=SimpleMixing() to self_consistent_field. (#509)
The deprecated PlaneWaveBasis(model, Ecut; kgrid=...) constructor has been removed in favour of PlaneWaveBasis(model; Ecut, kgrid=...) (i.e. Ecut is now a keyword argument). (#517)
The function kgrid_size_from_minimal_spacing has been renamed to kgrid_from_minimal_spacing and its default argument removed (#523)
The function compute_fft_size(lattice::AbstractMatrix, Ecut) has been removed in favour of compute_fft_size(model::Model, Ecut), i.e. if you want to manually compute the FFT size with this function you must now pass a Model and not just the lattice vectors. (#524)
The interface of the functions compute_bands and plot_bandstructure has been made more in line with the rest of the code. Atomic units are now used for all quantities on input and output. This means that bands are by default plotted in Hartree (use unit=u"eV" to restore old behaviour of plotting in electron volts). Similarly kline_density is no longer assumed to be in Ångström, but in Bohr. The new interfaces of these functions is compute_bands(basis, kcoords; n_bands, ρ, kwargs...) or plot_bandstructure(basis; ρ, n_bands, kwargs...), i.e. n_bands and ρ have become non-mandatory keyword arguments. The more high-level interface plot_bandstructure(scfres; kwargs...) remains valid. (#536)

Closed issues: - Forces and stresses (#47) - homogenize kpoint spelling (#326) - Debug incompatibility with JLD2 beyond 0.4.7 for MPI-parallel save_scfres (#444) - Segfault in 1.7 (#480) - Replace pymatgen by Brillouin.jl (#483) - Stresses: API and symmetries (#484) - Windows CI started failing (#501) - stresses without unfold_bz (#506) - Potential Issue with Stresses and Number of Bands (#512) - Applicability of Stresses in Metalic Systems: Comparing Si to Fe (#527)

Merged pull requests: - Try to lift JLD2 restrictions (#455) (@mfherbst) - Replace pymatgen by Brillouin.jl #483 (#496) (@harrisonlabollita) - Move from Gitter to the JuliaMolSim slack (#507) (@mfherbst) - Make LDOS mixing the default (#509) (@mfherbst) - Use more convenient MPI.Init from MPI 0.19 (#510) (@github-actions[bot]) - Implement stresses without unfoldbz (#511) (@jaemolihm) - Fix stresses for very small occupations (#513) (@antoine-levitt) - Fix and reword symmetries documentation section. (#516) (@mfherbst) - Remove deprecated PlaneWaveBasis constructor (#517) (@mfherbst) - [WIP] Forwarddiff dipole moment example (#520) (@niklasschmitz) - Fix more edge cases when computing the number of occupied bands (#521) (@mfherbst) - Improve basis mapping (#522) (@mfherbst) - Implement kgridfromminimalkpoints (#523) (@mfherbst) - Improved printing with Base.show (#524) (@mfherbst) - Some docs explaining periodic problems (#525) (@mfherbst) - Add test for self-adjointness of solveΩplusK (#528) (@niklasschmitz) - homogenize k-points in docs and comments (#531) (@thazhemadam) - A collection of various small fixes (#532) (@mfherbst) - Remove reference to pymatgen as dependency (#534) (@mfherbst) - CompatHelper: bump compat for Spglib to 0.5, (keep existing compat) (#535) (@github-actions[bot]) - Refactor plotbandstructure interface (#536) (@mfherbst)

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Published by github-actions[bot] over 4 years ago

DFTK - v0.3.10

DFTK v0.3.10

Diff since v0.3.9

Merged pull requests: - Stresses API (#487) (@antoine-levitt) - Improve applyplan type stability (#494) (@niklasschmitz) - Small updates to the documentation (#497) (@mfherbst) - Simplify defining custom elements (#498) (@mfherbst) - Add some missing fallbacks for interval arithmetic (#499) (@mfherbst) - Separate fft normalizations from plans (#500) (@antoine-levitt) - Add Juliacon workshop to DFT materials in the documentation. (#502) (@mfherbst) - Adapt potential mixing heuristics for very large model errors (#505) (@mfherbst)

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Published by github-actions[bot] over 4 years ago

DFTK - v0.3.9

DFTK v0.3.9

Diff since v0.3.8

Merged pull requests: - Support band structures for 1D systems (#492) (@mfherbst) - Search for more symmetries in larger systems (#493) (@mfherbst)

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Published by github-actions[bot] over 4 years ago

DFTK - v0.3.8

DFTK v0.3.8

Diff since v0.3.7

Closed issues: - Implement conversions between grids (#43) - [WIP] Autodiff stresses (#443) - Bug Using Charged systems (#485)

Merged pull requests: - Hellmann-Feynman stresses via ForwardDiff and custom rules (#476) (@niklasschmitz) - Avoid mutation in ρfromtotalandspin (#482) (@antoine-levitt) - Pwbasis refactor (#486) (@antoine-levitt) - Extend ForwardDiff fallback for SVector norm to handle multiple partials (#488) (@niklasschmitz) - Allow passing Ecut as a keyword argument (#489) (@mfherbst) - Simplify loading logic for ForwardDiff workarounds (#490) (@mfherbst)

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Published by github-actions[bot] over 4 years ago

DFTK - v0.3.7

DFTK v0.3.7

Diff since v0.3.6

Merged pull requests: - Ω+K, split version (#477) (@antoine-levitt) - Psp sanity check for lower dimensionality (#478) (@mfherbst) - Fix documentation generation (#479) (@mfherbst)

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Published by github-actions[bot] over 4 years ago

DFTK - v0.3.6

DFTK v0.3.6

Diff since v0.3.5

Closed issues: - Test real/fourier consistency of local/nonlocal potentials (#141) - Adding options for setting the charge and mass of the electrons (#380) - New folder for research codes? (#381)

Merged pull requests: - SolveΩ at finite temperature, use it for χ0 (#468) (@antoine-levitt) - Remove occupationfunction (#471) (@antoine-levitt) - Remove obsolete warning for forces (#472) (@antoine-levitt) - Overhaul pack/unpack routines to not assume that psi are fully occupied (#473) (@antoine-levitt) - Centralize spin asserts, error on :full (#474) (@antoine-levitt) - Final round of parameter tuning for potential mixing (#475) (@mfherbst)

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Published by github-actions[bot] over 4 years ago

DFTK - v0.3.5

DFTK v0.3.5

Diff since v0.3.4

Closed issues: - Fix and document conventions for response-like computations (#460)

Merged pull requests: - newton algorithm (#433) (@gkemlin) - Workaround reorganization (#463) (@antoine-levitt) - A few more tweaks for potential mixing (#464) (@mfherbst) - Fermi-Dirac stability improvement (#465) (@antoine-levitt) - Remove starring (#469) (@mfherbst) - Remove code switching Accelerator off (#470) (@mfherbst)

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Published by github-actions[bot] over 4 years ago

DFTK - v0.3.4

DFTK v0.3.4

Diff since v0.3.3

Merged pull requests: - interpolation from a basis to a smaller basis (#447) (@gkemlin) - Potential mixing (#450) (@mfherbst) - Remove BlockArrays workaround (#458) (@antoine-levitt) - Small minor fixes in docs and dependencies (#462) (@mfherbst)

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Published by github-actions[bot] over 4 years ago

DFTK - v0.3.3

DFTK v0.3.3

Diff since v0.3.2

Closed issues: - Use ETSF nanoquanta file structure for silicon_runners.jl (#26) - Thoughts on a New Package (#373) - Comparison of DFTK vs QE for magnetic PrNiO3 (#434) - Binder tutorial issue (#448) - Timing regression due to #442 (#452)

Merged pull requests: - Workround for timing regression (#457) (@mfherbst)

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Published by github-actions[bot] over 4 years ago

DFTK - v0.3.2

DFTK v0.3.2

Diff since v0.3.1

Closed issues: - How to verify a PlaneWaveBasis has been updated? (#445)

Merged pull requests: - Fix binder setup (#449) (@mfherbst) - Prioritise DFTK-related packages in Binder Manifest (#451) (@mfherbst) - Performance workaround for BlockArrays (#453) (@antoine-levitt) - Undo performance workaround for newer version of BlockArrays (#454) (@github-actions[bot])

- Julia
Published by github-actions[bot] over 4 years ago

DFTK - v0.3.1

DFTK v0.3.1

Diff since v0.3.0

Closed issues: - Proper type stability (#60) - Decide on rtoG vs from_fourier().real (#311) - Rethink RealFourierArray (#313) - Data structure for ρ and ρspin (#320) - Use of Measurements.jl in DFTK (#417) - Magnetism warning (#438) - Optimize linear algebra in LOBPCG (#441)

Merged pull requests: - Bail out in density guess if magnetisation is too large (#439) (@mfherbst) - Non-allocating dot in kinetic (#440) (@antoine-levitt) - Use BlockArrays in LOBPCG (#442) (@antoine-levitt)

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Published by github-actions[bot] over 4 years ago

DFTK - v0.3.0

DFTK v0.3.0

Diff since v0.2.8

Closed issues: - Remove using GenericLinearAlgebra warning when GenericLinearAlgebra is already defined (#429) - Documentation for spin not up to date (#436)

Merged pull requests: - Remove RealFourierArray and refactor internal density datastructures (#413) (@antoine-levitt) - Refactor damping out of mixing datastructures (#426) (@mfherbst) - Remove remaining from_fourier (#427) (@gkemlin) - Remove using GenericLinearAlgebra warning when GenericLinearAlgebra is already defined (#430) (@mfherbst) - CompatHelper: bump compat for "MPI" to "0.18" (#432) (@github-actions[bot]) - Add RWTH Aachen funding (#435) (@mfherbst) - Extra forces test for magnetic ground state (#437) (@mfherbst)

- Julia
Published by github-actions[bot] over 4 years ago

DFTK - v0.2.8

DFTK v0.2.8

Diff since v0.2.7

Closed issues: - Energy Calculation Discrepency Between Primitive Cell and Conventional Cell (#421)

Merged pull requests: - CompatHelper: bump compat for "MPI" to "0.17" (#420) (@github-actions[bot]) - Add a nice introductory DFT reference article (#422) (@mfherbst) - Documentation for supported input and output formats (#423) (@mfherbst) - Collinear spin GGA kernel (#424) (@mfherbst)

- Julia
Published by github-actions[bot] almost 5 years ago

DFTK - v0.2.7

DFTK v0.2.7

Diff since v0.2.6

Closed issues: - Integrate with Xtals.jl (#389) - dVol as a field (#414) - Pymatgen namespaces change v2022.0.0 (#418)

Merged pull requests: - Do a Rayleigh-Ritz at the end of direct minimization (#411) (@antoine-levitt) - Fix GGA non-spin-polarised XC kernel (#412) (@mfherbst) - Replace ForwardDiff by manual forces (#415) (@niklasschmitz) - CompatHelper: bump compat for "Polynomials" to "2.0" (#416) (@github-actions[bot]) - Suppress conditional package load warnings (#419) (@mfherbst)

- Julia
Published by github-actions[bot] almost 5 years ago

DFTK - v0.2.6

DFTK v0.2.6

Diff since v0.2.5

Closed issues: - Support VTK output (#147)

Merged pull requests: - Write SCF results to VTK files (#392) (@Dsantra92) - Support saving results for MPI-parallelised runs (#410) (@mfherbst)

- Julia
Published by github-actions[bot] about 5 years ago

DFTK - v0.2.5

DFTK v0.2.5

Diff since v0.2.4

Closed issues: - Windows support (#357)

Merged pull requests: - Windows support (#398) (@mfherbst) - Psp refactor (#401) (@antoine-levitt) - Update ewald.jl (#403) (@cyborg1995) - Better precision in divided differences (#404) (@antoine-levitt) - Use Unitful for all unit-related busyness in DFTK (#405) (@mfherbst) - Add CITATION.bib (#408) (@mfherbst)

- Julia
Published by github-actions[bot] about 5 years ago

DFTK - v0.2.4

DFTK v0.2.4

Diff since v0.2.3

Closed issues: - Timing of threaded parts (#395) - PSP Files For Missing Elements (#397)

Merged pull requests: - Make GenericLinearAlgebra an optional dependency (#391) (@mfherbst) - CompatHelper: bump compat for "AbstractFFTs" to "1.0" (#393) (@github-actions[bot]) - CompatHelper: bump compat for "IterativeSolvers" to "0.9" (#394) (@github-actions[bot]) - Make NCDatatests dependency optional (#396) (@mfherbst)

- Julia
Published by github-actions[bot] about 5 years ago

DFTK - v0.2.3

DFTK v0.2.3

Diff since v0.2.2

Closed issues: - Integrate with unitful in key constructors (#297) - Reduced supersampling can lead to Input array not real (#351) - Add backref to basis from kpoint (#384)

Merged pull requests: - Use Unitful in key constructors (#331) (@berquist) - Lowpass density for symmetry (#364) (@antoine-levitt) - Make pwbasis constructor less of a mess (hopefully) (#386) (@antoine-levitt) - CompatHelper: bump compat for "LinearMaps" to "3.0" (#390) (@github-actions[bot])

- Julia
Published by github-actions[bot] about 5 years ago

DFTK - v0.2.2

DFTK v0.2.2

Diff since v0.2.1

Merged pull requests: - Anyon optimization (#377) (@antoine-levitt) - Use JLD2 custom serialisation (#378) (@mfherbst) - CompatHelper: bump compat for "NCDatasets" to "0.11" (#383) (@github-actions[bot]) - Store kgrid and kshift if available (#385) (@mfherbst) - Enable codecov and remove Travis completely (#387) (@mfherbst) - CompatHelper: bump compat for "StaticArrays" to "1.0" (#388) (@github-actions[bot])

- Julia
Published by github-actions[bot] about 5 years ago