Published May 9, 2024
| Version v0.6.19
Software
Open
DFTK: The Density-functional toolkit
- 1. École Polytechnique Fédérale de Lausanne
- 2. IMO, Université Paris-Saclay
- 3. CERMICS, École des Ponts
Description
DFTK v0.6.19
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)
Notes
Files
JuliaMolSim/DFTK.jl-v0.6.19.zip
Files
(2.5 MB)
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md5:ad78156ceba58b57841185bb3912d756
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Additional details
Related works
- Is supplement to
- Software: https://github.com/JuliaMolSim/DFTK.jl/tree/v0.6.19 (URL)