Releases: JuliaMolSim/DFTK.jl
v0.6.10
DFTK v0.6.10
Closed issues:
- Switch to ReTest (#508)
- Unexpected error when using Crystallographic Information Framework (CIF) File Input (#863)
Merged pull requests:
- API change for Ewald and pairwise computations (#853) (@epolack)
- Extend details on precompilation and developer setup (#862) (@mfherbst)
- Parse element by number (#864) (@mfherbst)
- Fix GPU CI (again) (#865) (@mfherbst)
- Fix GPU tests (#867) (@vchuravy)
- Fix for Ewald (#869) (@epolack)
- CompatHelper: bump compat for Spglib to 0.7, (keep existing compat) (#870) (@github-actions[bot])
- Collection of some documentation extensions and bugfixes (#873) (@mfherbst)
v0.6.9
v0.6.8
v0.6.7
DFTK v0.6.7
Closed issues:
- Remove remaining ASE-dependent code (#756)
- Mixed Reduced and Cartesian coords in apply_symop ? (#837)
- Precompilation causes warning (#843)
- Rounding issues cause bad wannier interface (#844)
- how to customize/define an xc functional (#848)
Merged pull requests:
- Less ambiguous SymOp doc (#840) (@epolack)
- Fix LAPACK non-orthogonality (#842) (@antoine-levitt)
- Fix rounding in symmetry (#845) (@antoine-levitt)
- Precompilation warning (#846) (@antoine-levitt)
v0.6.6
v0.6.5
DFTK v0.6.5
Closed issues:
- Support ARM / aarch64 / "Apple silicon" M-series processors (#820)
- Julia Nightly tests failing (#826)
- Usage Support: Adding DFTK.jl to Matsci Discourse Community (#833)
Merged pull requests:
- Non-linear core correction and pseudopotential density guess (#766) (@azadoks)
- Fixing some documentation layouts & duplicate (#815) (@epolack)
- Model update constructor (#816) (@mfherbst)
- MPI Allreduce fallbacks for aarch64 support (#821) (@azadoks)
- Fix fast test execution (#827) (@epolack)
- Fix Hamiltonian application for nonstandard models (#829) (@antoine-levitt)
- Bump actions/checkout from 2 to 3 (#830) (@dependabot[bot])
- Bump codecov/codecov-action from 2 to 3 (#831) (@dependabot[bot])
- Fixing documentation links (#832) (@epolack)
- Update introductory resources and publications (#834) (@mfherbst)
v0.6.4
v0.6.3
DFTK v0.6.3
Closed issues:
Merged pull requests:
v0.6.1
v0.6.0
DFTK v0.6.0
Note that this release increases the minor version and contains a number of breaking changes:
-
The
self_consistent_field
andpotential_mixing
SCF functions now check convergence in the density by default. This means thatself_consistent_field(basis; tol=1e-6)
now converges until the change in density between subsequent steps is below1e-6
. Before it used to converge until the change in energy was less thantol
. To recover the old behaviour useself_consistent_field(basis; is_converged=DFTK.ScfConvergenceEnergy(tol))
. (#800) -
The
load_lattice
,load_atoms
andload_positions
functions are now deprecated and will be removed in DFTK 0.6.1. Users are advised to useAtomsIO
for the purpose of loading structures from external files. See https://docs.dftk.org/v0.6/examples/atomsbase/ and https://github.com/mfherbst/AtomsIO.jl for examples. -
Instead of using NLSolve's Anderson acceleration we have switched to a built-in implementation, which we found more stable in practice. (#791)
The NLSolve-been approach has been removed completely. -
The deprecated
G_to_r
andr_to_G
functions for FFTs have now been removed in favour ofifft
,fft
and similar. (#804) -
The deprecated
n_bands
andn_ep_extra
arguments fromself_consistent_field
have now been removed. (#804)
Closed issues:
- Struct for atoms (#118)
- GPU discussion (#350)
- SCF default tolerance should be on the density (#780)
- Run GPU CI only after activation (#803)
Merged pull requests:
- Bugfix for computations of
Ξ΄Ο
and supercells (#775) (@epolack) - Switch default scf solver to builtin Anderson (#791) (@epolack)
- Add developper documentation for GPU computations (#793) (@GVigne)
- Correct PW parameterization comment (#795) (@epolack)
- Add GPU CI via gitlab (#796) (@mfherbst)
- Switch to density tolerance by default (#800) (@mfherbst)
- Make cigpu badge a link to ci pipelines in gitlab (#801) (@carstenbauer)
- Rely on AtomsIO for structure parsing (#802) (@mfherbst)
- Remove deprecated features (#804) (@mfherbst)