v0.2.3

DFTK v0.2.3

Diff since v0.2.2

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

Diff since v0.2.1

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

Diff since v0.2.0

Merged pull requests:

• Trigger github actions for tags (#376) (@mfherbst)

v0.2.0

DFTK v0.2.0

Diff since v0.1.17

Closed issues:

• Density cutoff in Libxc (#355)
• compute_forces_cart not found? (#371)

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

DFTK v0.1.17

Diff since v0.1.16

Merged pull requests:

• Drop chi0 terms where ratio is practically zero (#361) (@mfherbst)
• Adapt load_scfres to MPI-parallel runs (#362) (@mfherbst)

v0.1.16

DFTK v0.1.16

Diff since v0.1.15

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

Diff since v0.1.14

Closed issues:

• HPC (#90)
• Extend collinear spin support (#321)
• Homogenize div (#346)

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

Diff since v0.1.13

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)

v0.1.13

DFTK v0.1.13

Diff since v0.1.12

Closed issues:

• Simplistic checkpointing callback (#298)

Merged pull requests:

• Kernels for collinear spin (#328) (@mfherbst)
• Add simplistic checkpointing to DFTK (#330) (@mfherbst)
• Pointers for contributors (#332) (@antoine-levitt)

v0.1.12

DFTK v0.1.12

Diff since v0.1.11

Closed issues:

• Implement collinear spin (#194)

Merged pull requests:

• Implement collinear spin polarization (#187) (@tzsuzsi)
• DOS and bandstructure calculation for collinear spin (#323) (@mfherbst)
• Collinear spin for GGA functionals (#327) (@mfherbst)