Releases: JuliaMolSim/DFTK.jl
Releases · JuliaMolSim/DFTK.jl
v0.2.3
DFTK v0.2.3
Closed issues:
- Integrate with unitful in key constructors (#297)
- Reduced supersampling can lead to
Input array not real
(#351) - Add backref to basis from kpoint (#384)
Merged pull requests:
- Use Unitful in key constructors (#331) (@berquist)
- Lowpass density for symmetry (#364) (@antoine-levitt)
- Make pwbasis constructor less of a mess (hopefully) (#386) (@antoine-levitt)
- CompatHelper: bump compat for "LinearMaps" to "3.0" (#390) (@github-actions[bot])
v0.2.2
DFTK v0.2.2
Merged pull requests:
- Anyon optimization (#377) (@antoine-levitt)
- Use JLD2 custom serialisation (#378) (@mfherbst)
- CompatHelper: bump compat for "NCDatasets" to "0.11" (#383) (@github-actions[bot])
- Store kgrid and kshift if available (#385) (@mfherbst)
- Enable codecov and remove Travis completely (#387) (@mfherbst)
- CompatHelper: bump compat for "StaticArrays" to "1.0" (#388) (@github-actions[bot])
v0.2.1
DFTK v0.2.1
Merged pull requests:
v0.2.0
DFTK v0.2.0
Closed issues:
Merged pull requests:
- Harmonise and prepend compute_ for exported names (#363) (@mfherbst)
- Introduce ase_atoms_translation_map (#365) (@mfherbst)
- CompatHelper: bump compat for "MPI" to "0.16" (#366) (@github-actions[bot])
- Update parallelisation documentation (#369) (@mfherbst)
- First round of changes to move our CI to github actions (#372) (@mfherbst)
- Make documentation generation a separate github action (#374) (@mfherbst)
- CompatHelper: bump compat for "SpecialFunctions" to "1.0" (#375) (@github-actions[bot])
v0.1.17
v0.1.16
DFTK v0.1.16
Merged pull requests:
- Use unnormalized FFT plans in Hamiltonian applies (#356) (@antoine-levitt)
- Density screening in XC term (#359) (@mfherbst)
- Small performance improvements in eigensolver and nonlocal apply (#360) (@antoine-levitt)
v0.1.15
DFTK v0.1.15
Closed issues:
Merged pull requests:
- Recode banddata preparation in Julia (#343) (@mfherbst)
- A few small fixes and improvements (#344) (@mfherbst)
- Swap installation order (#345) (@mfherbst)
- MPI for distribution over k-Points (#347) (@antoine-levitt)
- Optimize and parallelize density computation (#352) (@antoine-levitt)
- More detailed installation instructions (#353) (@mfherbst)
- Avoid some more allocations in Hamiltonian apply (#354) (@antoine-levitt)
v0.1.14
DFTK v0.1.14
Merged pull requests:
- Extend apply_chi0 and compute_chi0 to collinear spin (#333) (@mfherbst)
- A bunch of bugfixes in SCF and band plots (#334) (@mfherbst)
- Refactor mixing to take ρtot and ρspin (#336) (@mfherbst)
- CompatHelper: bump compat for "Interpolations" to "0.13" (#337) (@github-actions[bot])
- Extend SCF compare to temperature and spin (#338) (@mfherbst)
- Expand Kerker and Hybrid mixing to collinear spin (#339) (@mfherbst)
- Convert magnetic moments to ASE and back (#340) (@mfherbst)
- Refactor chi0 models out of HybridMixing (#341) (@mfherbst)
- Read data from files using ASE (#342) (@mfherbst)