Fix Fermi level variation at zero temperature#1059

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niklasschmitz wants to merge 103 commits into

fermilevel-derivative

Commits on Feb 7, 2025

Add (failing) test cases for apply_χ0_4P including Fermi-level and occupation sensitivities
niklasschmitz
committed

Commits on Feb 9, 2025

Use DifferentationInterface instead of DiffResults (#1057)

Technici4n
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niklasschmitz
committed

Commits on Feb 11, 2025

Merge branch 'master' into fermilevel-derivative
niklasschmitz
authored

Commits on Nov 17, 2025

Enable AtomicLocal term computation on the GPU (#1056)

authored and
niklasschmitz
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Enable GPU pre-compilation (#1060)

mfherbst
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niklasschmitz
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Bump julia-actions/setup-julia from 1 to 2 (#1063)

dependabot[bot]
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niklasschmitz
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Port XC term instantiation and forces to GPU (#1061)

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niklasschmitz
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Minor optimization of FFTGrid initialization (#1062)

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niklasschmitz
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Tweak bookkeeping in LOBPCG (#980)

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niklasschmitz
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Add kinetic energy density to scf state (#1069)

mfherbst
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niklasschmitz
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Fix GPU runs (#1071)

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niklasschmitz
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Initial AMDGPU support (#858)

mfherbst
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niklasschmitz
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Cleanup CI (#1072)

mfherbst
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niklasschmitz
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Extend GPU documentation (#1073)

mfherbst
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niklasschmitz
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Bump version to 0.7.10

mfherbst
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niklasschmitz
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Update feature docs page (#1076)

mfherbst
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niklasschmitz
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Remove references to HGH from docs (#1075)

raphaelzstone
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niklasschmitz
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Fix force symmetrisation bug (#1077)

mfherbst
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niklasschmitz
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Fix ForwardDiff for lattice strain DFPT response (#1054)
niklasschmitz
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Added kweights to gradient and preconditioner in direct_minimization (#1078)

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niklasschmitz
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Fix nonlocal forces and add test case (#1081)

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Refactor and extend tests for forces (#1080)

mfherbst
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niklasschmitz
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Fix x density slice on tutorial (#1085)

m-schwendt
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Update publications

mfherbst
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niklasschmitz
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Fix occupation issues for insulators modelled with temperature (#1090)

mfherbst
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niklasschmitz
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CompatHelper: bump compat for DifferentiationInterface to 0.7, (keep existing compat) (#1091)

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niklasschmitz
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Add basic performance benchmarks (#1093)

mfherbst
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niklasschmitz
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No longer abort LOBPCG for badly failing cases (#1094)

mfherbst
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niklasschmitz
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GPU optimization of LOBPCG (#1068)

abussy
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niklasschmitz
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Bump version to 0.7.12

mfherbst
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niklasschmitz
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CompatHelper: bump compat for Interpolations to 0.16, (keep existing compat) (#1096)

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niklasschmitz
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Fix bug with TimerOutputs (#1103)

mfherbst
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niklasschmitz
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add τ in energy_hamiltonian required for some TermXc (#1100)

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niklasschmitz
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Bump version to 0.7.13

mfherbst
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niklasschmitz
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KernelAbstractions for FFTs (#1099)

abussy
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niklasschmitz
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GPU optimized symmetry operations (#1097)

abussy
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niklasschmitz
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Response benchmarks (#1106)

mfherbst
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niklasschmitz
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Update IPI interface example (#1107)

mfherbst
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niklasschmitz
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Add symmetry checks for CPU performance (#1108)

abussy
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niklasschmitz
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CompatHelper: bump compat for ForwardDiff to 1, (keep existing compat) (#1084)

committed
Inexact Krylov methods and adaptive response (#1098)

mfherbst
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niklasschmitz
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Bump version to 0.7.14

mfherbst
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niklasschmitz
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Small updates to GeometryOptimizationExt (#1112)

mfherbst
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niklasschmitz
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Drop ForwardDiff 0.10 compat (#1114)
niklasschmitz
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Update Project.toml

mfherbst
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niklasschmitz
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Remove ForwardDiff complex power workarounds (#1115)
niklasschmitz
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Fix Simpson quadrature for uniform points (#1117)

Technici4n
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niklasschmitz
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Introduce a lazy kpoint generation (#1116)

mfherbst
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niklasschmitz
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Integrate more closely with PseudoPotentialData (#1118)

mfherbst
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niklasschmitz
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Fix inconsistency between CPU and GPU in LOBPCG (#1120)

abussy
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niklasschmitz
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CompatHelper: bump compat for AMDGPU in [weakdeps] to 2, (keep existing compat) (#1121)

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niklasschmitz
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Use columnwise_dots where applicable (#1127)

abussy
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niklasschmitz
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CompatHelper: bump compat for KrylovKit to 0.10, (keep existing compat) (#1128)

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niklasschmitz
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Enable precompilation on AMD GPUs (#1131)

abussy
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niklasschmitz
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Fix Anderson on GPU (#1129)

abussy
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niklasschmitz
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Bump actions/checkout from 4 to 5 (#1135)

dependabot[bot]
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niklasschmitz
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CompatHelper: bump compat for JLD2 in [weakdeps] to 0.6, (keep existing compat) (#1134)

github-actions[bot]
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niklasschmitz
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Protect DFTK citation (#1139)

Technici4n
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niklasschmitz
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GPU| reduce bubbles and kernel overhead (#1132)

abussy
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niklasschmitz
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Make apply_kernel error when not implemented, instead of assuming zero (#1141)
niklasschmitz
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Fix symmetries & symmetry-breaking with ForwardDiff (#1082)

niklasschmitz
and
Technici4n
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Include missing SCF metadata fields in forwarddiff_rules.jl (#1133)

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Symmetry correction for antiferromagnetic ordering (#1144)

ClementineBarat
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niklasschmitz
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Update publications and ASE links in documentation (#1147)

mfherbst
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niklasschmitz
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Fix flaky symmetry-breaking perturbation test (#1148)

Technici4n
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niklasschmitz
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Update DielectricAdjoint internal docs comments (#1149)
niklasschmitz
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Rename variables for DielectricAdjoint ε to ε_adj to avoid confusion (#1150)
niklasschmitz
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Refactoring of tests (#1143)

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Change Windows test mode from 'latest' to 'stable' (#1151)

Technici4n
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niklasschmitz
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Update to PDOS and projector computations (#1140)

fsicignano
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niklasschmitz
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Bump version to 0.7.17

mfherbst
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niklasschmitz
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Disable AMDGPU precompilation if !functional (#1159)

Technici4n
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niklasschmitz
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Fix DFPT wrt temperature (#1156)

antoine-levitt
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niklasschmitz
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Fix DivideAndConquer in Julia 1.12

Technici4n
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niklasschmitz
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Change diff wrt temperature test (#1167)

antoine-levitt
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niklasschmitz
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Document TDD workflow and cleanup testing docs (#1165)

Technici4n
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niklasschmitz
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Add AD-DFPT elastic constants example (#1162)
niklasschmitz
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Bump verison to 0.7.18

mfherbst
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niklasschmitz
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Make SCF runs optionally reproducible by providing a seed (#1161)

Technici4n
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niklasschmitz
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ForwardDiff tests: Use Val(:tag) in Dual type (#1170)
niklasschmitz
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Optimize uniform Simpson (#1171)

abussy
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niklasschmitz
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Fix symmetries, round 2: uniform scaling (#1169)

Technici4n
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niklasschmitz
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Woraround for brittle SVD on AMD GPUs (#1173)

abussy
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niklasschmitz
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Add TimerOutputs annotation to SCF ForwardDiff rule (#1176)
niklasschmitz
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Various small fixes and interface improvements (#1179)

mfherbst
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niklasschmitz
committed
Bump actions/upload-artifact from 4 to 5 (#1181)

dependabot[bot]
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niklasschmitz
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Inexact GMRES: Check for convergence of initial residual and remark for stopping criterion (#1175)

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niklasschmitz
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Fix slow compute_density with FD (#1183)

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niklasschmitz
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Add a warning when the NLCC causes negative Fermi hole curvature (#1184)

Technici4n
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niklasschmitz
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Qualify import of `Base.Matrix` and `Base.Array` to avoid warnings from Julia 1.12 onwards (#1186)
niklasschmitz
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ForwardDiff wrappers to reduce compilation time (#1182)

abussy
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niklasschmitz
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Ensure contiguous occupations (#1189)

abussy
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niklasschmitz
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Increase GPU robustness of LOBPCG (#1185)

abussy
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niklasschmitz
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Add Hubbard corrections and DFT+U (#1158)

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niklasschmitz
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Fix occupation masks and add tests (#1190)

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niklasschmitz
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CompatHelper: bump compat for Spglib to 1, (keep existing compat) (#1153)

authored and
niklasschmitz
committed
Add (failing) test cases for apply_χ0_4P including Fermi-level and occupation sensitivities
niklasschmitz
committed

Commits on Nov 18, 2025

Merge branch 'master' into fermilevel-derivative
niklasschmitz
authored

Commits on Dec 19, 2025

Merge branch 'master' into fermilevel-derivative
niklasschmitz
authored

Commits on Jan 6, 2026

Merge branch 'master' into fermilevel-derivative
niklasschmitz
authored

Commits on Feb 6, 2026

Merge branch 'master' into fermilevel-derivative
niklasschmitz
authored

Commits on Mar 18, 2026