Published May 16, 2022
| Version v0.5.1
Software
Open
JuliaMolSim/DFTK.jl: v0.5.1
Authors/Creators
- 1. @ACoM-Computational-Mathematics, RWTH Aachen University
- 2. Inria Paris
- 3. École des Ponts & Inria
- 4. Seoul National University
- 5. @JuliaComputing
- 6. Q-Chem
- 7. Arizona State University
Description
DFTK v0.5.1
Closed issues:
- Pretty traces (#123)
- Define and use cis2pi (#400)
- Direct minimization with Double64 does not work (#428)
- Investigate forces test failure (#625)
- Help Needed (#649)
Merged pull requests:
- Remove dead and unused code (#634) (@mfherbst)
- Remove deprecation wrappers (#635) (@mfherbst)
- Zygote scf (#636) (@mtowara)
- Use chemical_formula function from AtomsBase (#639) (@mfherbst)
- Simplify pwbasis constructors (#640) (@antoine-levitt)
- Add and use cis2pi functions (#641) (@kvnoct)
- Filter rgrid symmetries (#642) (@antoine-levitt)
- Zygote scf (#644) (@mtowara)
- Integrate with InteratomicPotentials.jl (#645) (@jrdegreeff)
- CompatHelper: bump compat for Roots to 2, (keep existing compat) (#646) (@github-actions[bot])
- Test consistency of local potential in both real and Fourier space (#647) (@antoine-levitt)
- Using Cartesian routine (#648) (@epolack)
- update support for InteratomicPotentials v0.2 (#654) (@jrdegreeff)
Files
JuliaMolSim/DFTK.jl-v0.5.1.zip
Files
(618.3 kB)
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Additional details
Related works
- Is supplement to
- https://github.com/JuliaMolSim/DFTK.jl/tree/v0.5.1 (URL)