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Pull requests: JuliaMolSim/DFTK.jl

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Pull requests list

[WIP, Discussion] direct_minimization with Manopt.jl
#1105 opened Jun 3, 2025 by kellertuer Loading…
1 of 8 tasks
2
Reuse stored projectors in AtomicNonlocal forces
#1101 opened May 22, 2025 by abussy Loading…
3
Inexact Krylov methods and adaptive response
#1098 opened May 16, 2025 by mfherbst Loading…
10 tasks done
2
Reduce RAM usage of nonlocal term
#1088 opened Apr 30, 2025 by Technici4n • Draft
1 of 4 tasks
1
13
CompatHelper: bump compat for ForwardDiff to 1, (keep existing compat)
#1084 opened Mar 27, 2025 by github-actions bot Loading…
@niklasschmitz
3
Fix symmetries & symmetry-breaking with ForwardDiff
#1082 opened Mar 14, 2025 by niklasschmitz • Draft
1 of 2 tasks
1
Fix Fermi level variation at zero temperature
#1059 opened Feb 11, 2025 by niklasschmitz • Draft
1 of 2 tasks
4
Add more convergence history to scfres
#1049 opened Jan 15, 2025 by ClementineBarat Loading…
13
Move all PW basis k-point data to new KpointSet struct
#1021 opened Nov 19, 2024 by abussy • Draft
4
DFTK.Model <: AtomsBase.AbstractSystem
#1011 opened Oct 23, 2024 by rkurchin • Draft
1
4
CompatHelper: bump compat for IntervalArithmetic in [weakdeps] to 0.22, (keep existing compat)
#981 opened Jun 7, 2024 by github-actions bot Loading…
Using Suppressor to silence tests
#957 opened Feb 8, 2024 by epolack • Draft
Lattice symmetries
#954 opened Feb 2, 2024 by epolack • Draft
1
1
Add initial exact exchange implementation
#942 opened Jan 4, 2024 by mfherbst • Draft
15
Consistently employ n_bands_converge
#940 opened Dec 28, 2023 by mfherbst • Draft
1 of 2 tasks
1
[WIP-WIP] BlochWaves structure
#931 opened Dec 14, 2023 by epolack • Draft
Fix compute_fermi_level for FermiZeroTemperature and collinear spins
#928 opened Dec 12, 2023 by ClementineBarat • Draft
14
Support isolated systems
#913 opened Nov 23, 2023 by epolack • Draft
1
New AtomicPotentials.jl + PseudoPotentialIO.jl backend
#877 opened Aug 29, 2023 by azadoks • Draft
2
Rewrite Wannier interface
#854 opened May 11, 2023 by qiaojunfeng Loading…
36
Multicomponents breaking Breaks public API and requires major version bump
#851 opened Apr 20, 2023 by epolack Loading…
1 task
54
CompatHelper: bump compat for PseudoPotentialIO to 0.2, (keep existing compat)
#836 opened Mar 21, 2023 by github-actions bot Loading…
WIP: Filter the symmetries when using ForwardDiff
#819 opened Feb 10, 2023 by antoine-levitt • Draft
[WIP] Time-reversal symmetry for kpoint reduction
#623 opened Mar 5, 2022 by antoine-levitt • Draft
1
LdosMixing for potential-based SCF
#587 opened Feb 12, 2022 by mfherbst • Draft
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