Skip to content

Tags: DDFFTTD/DFTK.jl

Tags

v0.2.6

Toggle v0.2.6's commit message
[Diff since v0.2.5](JuliaMolSim/DFTK.jl@v0.2.5...v0.2.6)

**Closed issues:**
- Support VTK output (JuliaMolSim#147)

**Merged pull requests:**
- Write SCF results to VTK files (JuliaMolSim#392) (@Dsantra92)
- Support saving results for MPI-parallelised runs (JuliaMolSim#410) (@mfherbst)

v0.2.5

Toggle v0.2.5's commit message
[Diff since v0.2.4](JuliaMolSim/DFTK.jl@v0.2.4...v0.2.5)

**Closed issues:**
- Windows support (JuliaMolSim#357)

**Merged pull requests:**
- Windows support (JuliaMolSim#398) (@mfherbst)
- Psp refactor (JuliaMolSim#401) (@antoine-levitt)
- Update ewald.jl (JuliaMolSim#403) (@cyborg1995)
- Better precision in divided differences (JuliaMolSim#404) (@antoine-levitt)
- Use Unitful for all unit-related busyness in DFTK (JuliaMolSim#405) (@mfherbst)
- Add CITATION.bib (JuliaMolSim#408) (@mfherbst)

v0.2.4

Toggle v0.2.4's commit message
[Diff since v0.2.3](JuliaMolSim/DFTK.jl@v0.2.3...v0.2.4)

**Closed issues:**
- Timing of threaded parts (JuliaMolSim#395)
- PSP Files For Missing Elements (JuliaMolSim#397)

**Merged pull requests:**
- Make GenericLinearAlgebra an optional dependency (JuliaMolSim#391) (@mfherbst)
- CompatHelper: bump compat for "AbstractFFTs" to "1.0" (JuliaMolSim#393) (@github-actions[bot])
- CompatHelper: bump compat for "IterativeSolvers" to "0.9" (JuliaMolSim#394) (@github-actions[bot])
- Make NCDatatests dependency optional (JuliaMolSim#396) (@mfherbst)

v0.2.3

Toggle v0.2.3's commit message
[Diff since v0.2.2](JuliaMolSim/DFTK.jl@v0.2.2...v0.2.3)

**Closed issues:**
- Integrate with unitful in key constructors (JuliaMolSim#297)
- Reduced supersampling can lead to `Input array not real` (JuliaMolSim#351)
- Add backref to basis from kpoint (JuliaMolSim#384)

**Merged pull requests:**
- Use Unitful in key constructors (JuliaMolSim#331) (@berquist)
- Lowpass density for symmetry (JuliaMolSim#364) (@antoine-levitt)
- Make pwbasis constructor less of a mess (hopefully) (JuliaMolSim#386) (@antoine-levitt)
- CompatHelper: bump compat for "LinearMaps" to "3.0" (JuliaMolSim#390) (@github-actions[bot])

v0.2.2

Toggle v0.2.2's commit message
[Diff since v0.2.1](JuliaMolSim/DFTK.jl@v0.2.1...v0.2.2)

**Merged pull requests:**
- Anyon optimization (JuliaMolSim#377) (@antoine-levitt)
- Use JLD2 custom serialisation (JuliaMolSim#378) (@mfherbst)
- CompatHelper: bump compat for "NCDatasets" to "0.11" (JuliaMolSim#383) (@github-actions[bot])
- Store kgrid and kshift if available (JuliaMolSim#385) (@mfherbst)
- Enable codecov and remove Travis completely (JuliaMolSim#387) (@mfherbst)
- CompatHelper: bump compat for "StaticArrays" to "1.0" (JuliaMolSim#388) (@github-actions[bot])

v0.2.1

Toggle v0.2.1's commit message
[Diff since v0.2.0](JuliaMolSim/DFTK.jl@v0.2.0...v0.2.1)

**Merged pull requests:**
- Trigger github actions for tags (JuliaMolSim#376) (@mfherbst)

v0.2.0

Toggle v0.2.0's commit message
[Diff since v0.1.17](JuliaMolSim/DFTK.jl@v0.1.17...v0.2.0)

**Closed issues:**
- Density cutoff in Libxc (JuliaMolSim#355)
- compute_forces_cart not found? (JuliaMolSim#371)

**Merged pull requests:**
- Harmonise and prepend compute_ for exported names (JuliaMolSim#363) (@mfherbst)
- Introduce ase_atoms_translation_map (JuliaMolSim#365) (@mfherbst)
- CompatHelper: bump compat for "MPI" to "0.16" (JuliaMolSim#366) (@github-actions[bot])
- Update parallelisation documentation (JuliaMolSim#369) (@mfherbst)
- First round of changes to move our CI to github actions (JuliaMolSim#372) (@mfherbst)
- Make documentation generation a separate github action (JuliaMolSim#374) (@mfherbst)
- CompatHelper: bump compat for "SpecialFunctions" to "1.0" (JuliaMolSim#375) (@github-actions[bot])

v0.1.17

Toggle v0.1.17's commit message
## DFTK v0.1.17

[Diff since v0.1.16](JuliaMolSim/DFTK.jl@v0.1.16...v0.1.17)



**Merged pull requests:**
- Drop chi0 terms where ratio is practically zero (JuliaMolSim#361) (@mfherbst)
- Adapt load_scfres to MPI-parallel runs (JuliaMolSim#362) (@mfherbst)

v0.1.16

Toggle v0.1.16's commit message
## DFTK v0.1.16

[Diff since v0.1.15](JuliaMolSim/DFTK.jl@v0.1.15...v0.1.16)



**Merged pull requests:**
- Use unnormalized FFT plans in Hamiltonian applies (JuliaMolSim#356) (@antoine-levitt)
- Density screening in XC term (JuliaMolSim#359) (@mfherbst)
- Small performance improvements in eigensolver and nonlocal apply (JuliaMolSim#360) (@antoine-levitt)

v0.1.15

Toggle v0.1.15's commit message
## DFTK v0.1.15

[Diff since v0.1.14](JuliaMolSim/DFTK.jl@v0.1.14...v0.1.15)


**Closed issues:**
- HPC (JuliaMolSim#90)
- Extend collinear spin support (JuliaMolSim#321)
- Homogenize div (JuliaMolSim#346)

**Merged pull requests:**
- Recode banddata preparation in Julia (JuliaMolSim#343) (@mfherbst)
- A few small fixes and improvements (JuliaMolSim#344) (@mfherbst)
- Swap installation order (JuliaMolSim#345) (@mfherbst)
- MPI for distribution over k-Points (JuliaMolSim#347) (@antoine-levitt)
- Optimize and parallelize density computation (JuliaMolSim#352) (@antoine-levitt)
- More detailed installation instructions (JuliaMolSim#353) (@mfherbst)
- Avoid some more allocations in Hamiltonian apply (JuliaMolSim#354) (@antoine-levitt)