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Pull requests: JuliaMolSim/DFTK.jl

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Pull requests list

Calculator State
#961 opened Mar 9, 2024 by CedricTravelletti Loading…
2
Virial interface for AtomsCalculator
#959 opened Mar 5, 2024 by CedricTravelletti Loading…
10
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
Projected density of states
#951 opened Jan 25, 2024 by xuequan818 Loading…
36
Add initial exact exchange implementation
#942 opened Jan 4, 2024 by mfherbst Loading…
9
Consistently employ n_bands_converge
#940 opened Dec 28, 2023 by mfherbst • Draft
1 of 2 tasks
1
Adaptive-depth anderson
#939 opened Dec 27, 2023 by mfherbst Loading…
2 tasks done
10
[WIP-WIP] BlochWaves structure
#931 opened Dec 14, 2023 by epolack • Draft
regression tests & benchmark
#929 opened Dec 12, 2023 by epolack • Draft
5 of 12 tasks
1
3
Fix compute_fermi_level for FermiZeroTemperature and collinear spins
#928 opened Dec 12, 2023 by ClementineBarat • Draft
12
Support isolated systems
#913 opened Nov 23, 2023 by epolack • Draft
1
Refinement of density and forces
#881 opened Sep 13, 2023 by a-azzali • Draft
New AtomicPotentials.jl + PseudoPotentialIO.jl backend
#877 opened Aug 29, 2023 by azadoks • Draft
Experimental AMDGPU support
gpu Label for GPU-related issues
#858 opened May 17, 2023 by mfherbst • Draft
7
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
Change internal fixed-point API to (x, info) = f(x, info) to simplify SCF metadata tracking
#811 opened Jan 12, 2023 by epolack Loading…
12
Adaptive Sternheimer tolerance for solve_Ω_plus_K
#737 opened Sep 28, 2022 by mfherbst Loading…
Update constructor for positions and lattice in Model and basis
#675 opened Jun 28, 2022 by mfherbst Loading…
11
[WIP] Time-reversal symmetry for kpoint reduction
#623 opened Mar 5, 2022 by antoine-levitt • Draft
1
WIP: First take for phonons for simple 1D system
#600 opened Feb 21, 2022 by epolack • Draft
LdosMixing for potential-based SCF
#587 opened Feb 12, 2022 by mfherbst • Draft
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