Skip to content

Releases: JuliaMolSim/DFTK.jl

v0.6.20

31 Jul 18:28
Compare
Choose a tag to compare

DFTK v0.6.20

Diff since v0.6.19

Merged pull requests:

Closed issues:

  • Stresses need an unreasonable amount of memory and runtime (#893)
  • Incompatible with TestItemRunner 1.0 (#988)

v0.6.19

09 May 19:29
445970f
Compare
Choose a tag to compare

DFTK v0.6.19

Diff since v0.6.18

Merged pull requests:

Closed issues:

  • Change of dimension in last kpoint when using non-converging scf (#963)

v0.6.18

24 Jan 15:29
5049ffb
Compare
Choose a tag to compare

DFTK v0.6.18

Diff since v0.6.17

Merged pull requests:

Closed issues:

  • Rename q=k+G to something else (#753)

v0.6.17

15 Jan 12:51
Compare
Choose a tag to compare

DFTK v0.6.17

Diff since v0.6.16

Merged pull requests:

Closed issues:

  • Possibility of using hybrid functionals (#530)

v0.6.16

26 Dec 10:56
Compare
Choose a tag to compare

DFTK v0.6.16

Diff since v0.6.15

Merged pull requests:

Closed issues:

  • Non-linear core correction (#759)
  • Gpu CI Failure (#934)

v0.6.15

14 Dec 09:52
584426f
Compare
Choose a tag to compare

DFTK v0.6.15

Diff since v0.6.14

Merged pull requests:

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)

v0.6.14

22 Nov 16:47
5b6ce69
Compare
Choose a tag to compare

DFTK v0.6.14

Diff since v0.6.13

Merged pull requests:

v0.6.13

20 Nov 21:36
Compare
Choose a tag to compare

DFTK v0.6.13

Diff since v0.6.12

Merged pull requests:

Closed issues:

  • Use TestItemRunner.jl for managing tests (#866)

v0.6.12

08 Nov 08:03
Compare
Choose a tag to compare

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)

v0.6.11

18 Aug 08:56
Compare
Choose a tag to compare

DFTK v0.6.11

Diff since v0.6.10

Merged pull requests: