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)

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 lowpass_for_symmetry! (#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 G_vectors and r_vectors in the basis (#680) (@antoine-levitt)

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)

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)

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)

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:

      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

      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:

      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 = model_LDA(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 old model_LDA 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 coordinate_cart field from Kpoint (#613) (@niklasschmitz)
• Small optimizations (#615) (@antoine-levitt)
• Refactoring diagonalize_all_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)

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 G_to_r 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)

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)

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 lda_c_vwn (#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)

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)