v0.1.10

DFTK v0.1.10

Diff since v0.1.9

Closed issues:

• Bors (#81)
• Symmetry Issue with HCP Lattice (#307)

Merged pull requests:

• More precise FFT grid computation and FFT-related renaming (#274) (@antoine-levitt)
• Polarizability example (#294) (@antoine-levitt)
• Add support for Hamiltonians modelling Anyons (#304) (@antoine-levitt)
• Small fixes in comments and tol_symmetry argument (#309) (@mfherbst)
• Fix strange mixing defaults (#312) (@mfherbst)
• Fix spglib wrapper (#314) (@antoine-levitt)
• Enforce netlib blas (#315) (@mfherbst)

v0.1.9

DFTK v0.1.9

Diff since v0.1.8

Closed issues:

• Use spglib from BinaryBuilder (#202)
• Band plot does not display in the docs (#295)
• Error when Moving Atoms to Specific Distances From Eachother (#299)
• Having Trouble Creating a Hydrogen Model with spin_polarization :collinear or :full (#301)

Merged pull requests:

• time per SCF step (#284) (@antoine-levitt)
• Refactor chi0 computation (#285) (@mfherbst)
• CompatHelper: bump compat for "Optim" to "1.0" (#302) (@github-actions[bot])
• Speedup forces evaluation (#303) (@antoine-levitt)
• Renames to bring in line with paper and interval-related fixes (#305) (@mfherbst)
• Simplify travis (#306) (@mfherbst)

v0.1.8

DFTK v0.1.8

Diff since v0.1.7

Closed issues:

• dftk.org loop (#290)
• Confusion as to Why Code isn't Running Properly (#296)

Merged pull requests:

• Start a list of lecture notes and recordings (#287) (@mfherbst)
• Integrate with Aqua.jl (#288) (@mfherbst)
• Avoid LDOS term if ldos small (#289) (@mfherbst)
• Bring find_occupation to SCF interface (#291) (@mfherbst)
• Details on lattice vector order (#292) (@mfherbst)

v0.1.7

DFTK v0.1.7

Diff since v0.1.6

Merged pull requests:

• Add timings to chi0 and mixing (#281) (@mfherbst)
• Rename kF to kTF (#282) (@mfherbst)
• Polish dielectric example and improve chi0 computation (#286) (@mfherbst)

v0.1.6

DFTK v0.1.6

Diff since v0.1.5

Merged pull requests:

• Add nonvariatonal methods and total field for energies (#268) (@antoine-levitt)
• More helpful messages in occupation (#269) (@mfherbst)
• CompatHelper: bump compat for "Optim" to "0.22" (#270) (@github-actions[bot])
• Polish SCF printing and automatic diagtol selection (#271) (@mfherbst)
• Implement HybridMixing (#272) (@mfherbst)
• Bugfix: apply_kernel without functionals (#273) (@mfherbst)
• Various small amendments (SCF printing, GGA functionals, mixing) (#275) (@mfherbst)
• Some more reasonable defaults for number of bands and kgrids (#276) (@mfherbst)
• Add example about SCF callbacks (#277) (@mfherbst)
• Adding H2 geometry optimzation example (#278) (@gkemlin)
• Correct for subtle numerical issue when finding Fermi level (#279) (@mfherbst)

v0.1.5

DFTK v0.1.5

Diff since v0.1.4

Merged pull requests:

• Move to spglib_jll (#265) (@louisponet)
• Add hamiltonian_with_total_potential function (#267) (@antoine-levitt)

v0.1.4

DFTK v0.1.4

Diff since v0.1.3

Merged pull requests:

• Correct type instability with atoms and other small performance improvements (#257) (@antoine-levitt)
• Tweak RestaMixing default parameters (#259) (@mfherbst)
• Small tweak with miniter (#260) (@mfherbst)
• Use floating-point numbers for k-Point coordinates (#261) (@antoine-levitt)
• CompatHelper: bump compat for "Primes" to "0.5" (#262) (@github-actions[bot])
• Unify kernel interfaces to RealFourierArrays (#263) (@mfherbst)
• Printing of SCF (#264) (@antoine-levitt)

v0.1.3

DFTK v0.1.3

Diff since v0.1.2

Merged pull requests:

• Iterative computation of the dielectric matrix (#221) (@antoine-levitt)
• More flexible mixing interface (#225) (@mfherbst)
• Kernel harmonization (#253) (@antoine-levitt)
• Allow to export lattice and cell to ASE atoms. (#254) (@mfherbst)
• Implement simplified Resta model (#255) (@mfherbst)
• Two changes in examples (#256) (@ssirajdine)

v0.1.2

DFTK v0.1.2

Diff since v0.1.1

Merged pull requests:

• Update Libxc and adapt to its new interface (#248) (@mfherbst)
• adding ElementCustomIonPotential + new GP example using it (with doc)… (#251) (@gkemlin)
• Allow to disable taking timings (#252) (@mfherbst)

v0.1.1

DFTK v0.1.1

Diff since v0.1.0

Merged pull requests:

• Remove part about MolSim from installation docs (#250) (@mfherbst)