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)

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)

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)

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)

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)

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)

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 n_ep_extra (#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)

v0.5.8

DFTK v0.5.8

Diff since v0.5.7

Closed issues:

• G_to_r/r_to_G -> 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)

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)

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)