v0.6.20

DFTK v0.6.20

Diff since v0.6.19

Merged pull requests:

• Virial interface for AtomsCalculator (#959) (@CedricTravelletti)
• Calculator State (#961) (@CedricTravelletti)
• Add a preference option for DFTK threading (#972) (@antoine-levitt)
• Ignore optim_res when saving scfres (#973) (@antoine-levitt)
• Improve performance of stress calculations (#978) (@mfherbst)
• Use the Simpson rule for integration of local part of PSPs (#982) (@abussy)
• fix typo (#983) (@chillenb)
• Update chat url to zulip (#984) (@mfherbst)
• Updating TestItemRunner (#989) (@epolack)
• Update Hartree potential notation in introductory docs (#990) (@niklasschmitz)

Closed issues:

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

v0.6.19

DFTK v0.6.19

Diff since v0.6.18

Merged pull requests:

• Crude import of some material from DFTK school (#941) (@mfherbst)
• Nonlocal term for dynamical matrix (#944) (@epolack)
• Option to specify timeout for SCFs (#948) (@mfherbst)
• bump compat for Spglib to 0.9.4 (#949) (@github-actions[bot])
• Update GTH pseudopotential database (#950) (@mkrack)
• Phonons docs (#953) (@antoine-levitt)
• Bump codecov/codecov-action from 3 to 4 (#955) (@dependabot[bot])
• Fix mpi test (#956) (@epolack)
• Atoms calculators: empty state by default. (#958) (@CedricTravelletti)
• Fix normalization of wavefunctions (#960) (@antoine-levitt)
• Docfix: Comment on spin index on density ρ (#962) (@niklasschmitz)
• Sort eigenvalues after LOBPCG (#964) (@antoine-levitt)
• Minor Correction to Docs: Update collinear_magnetism.jl (#965) (@JaydevSR)
• fixing typos (#969) (@epolack)
• Update PspUpf.jl : the range of l for r2_pswfcs (#970) (@tyjerome)
• Bump julia-actions/cache from 1 to 2 (#971) (@dependabot[bot])

Closed issues:

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

v0.6.18

DFTK v0.6.18

Diff since v0.6.17

Merged pull requests:

• Factorisation of phonon test cases (#822) (@epolack)
• Inline equations fix (#947) (@epolack)

Closed issues:

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

v0.6.17

DFTK v0.6.17

Diff since v0.6.16

Merged pull requests:

• Atoms calculators compatible Calculator (#921) (@CedricTravelletti)
• Uniform interface for direct minimisation and density interpolation (#936) (@mfherbst)
• Fixes of some edge cases in checkpoint handling (#937) (@mfherbst)
• Formatting / code improvement (#945) (@epolack)
• Documentation on running DFTK on clusters (#946) (@mfherbst)

Closed issues:

• Possibility of using hybrid functionals (#530)

v0.6.16

DFTK v0.6.16

Diff since v0.6.15

Merged pull requests:

• Dynamical matrix for local term (#752) (@epolack)
• Bump actions/upload-artifact from 3 to 4 (#932) (@dependabot[bot])
• Fixing gpu (#933) (@epolack)
• Improve performance of IO and serialisation (#935) (@mfherbst)

Closed issues:

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

v0.6.15

DFTK v0.6.15

Diff since v0.6.14

Merged pull requests:

• Make xc term AD-compatible (#892) (@a-azzali)
• Refactor bandstructure routines and json results (#895) (@mfherbst)
• Add basic Wannier.jl integration (#899) (@Technici4n)
• Move JSON3 dependency into extension module (#907) (@mfherbst)
• Update README (#912) (@mfherbst)
• Fix caching in CI (#915) (@epolack)
• Suggestion for CI simplification (#916) (@mfherbst)
• Fix typo (#918) (@lucifer1004)
• Remove obsolete interatomic potentials interface (#919) (@mfherbst)
• Misc changes (#920) (@epolack)
• Remove collinear spin c-interface, which is now native in spglib (#924) (@mfherbst)
• Fix a bug with scaling factors in the Hartree term (#926) (@ClementineBarat)
• Removing reference to old functions (#927) (@epolack)
• Move all requires-based optional code to extension modules (#930) (@mfherbst)

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

DFTK v0.6.14

Diff since v0.6.13

Merged pull requests:

• Update gross_pitaevskii.jl (#908) (@antoine-levitt)
• Misc fixes (#910) (@epolack)
• Fix a bug in spglib interface (#911) (@mfherbst)

v0.6.13

DFTK v0.6.13

Diff since v0.6.12

Merged pull requests:

• Switching to TestItemRunner (#888) (@epolack)
• Update test selection mechanism (#901) (@mfherbst)
• Update Spglib (#903) (@mfherbst)
• Bump minimal Julia version to 1.8 (#905) (@mfherbst)
• Add cutoff parameter to PspUpf (#906) (@azadoks)

Closed issues:

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

v0.6.12

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

DFTK v0.6.11

Diff since v0.6.10

Merged pull requests:

• Add versioninfo function (#872) (@mfherbst)
• Initial support for serialisation to JSON (#875) (@mfherbst)