Releases: JuliaMolSim/DFTK.jl
Releases · JuliaMolSim/DFTK.jl
v0.5.15
DFTK v0.5.15
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
v0.5.13
DFTK v0.5.13
Closed issues:
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
Closed issues:
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
v0.5.10
DFTK v0.5.10
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
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
Closed issues:
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
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
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)