v0.7.20

DFTK v0.7.20

Diff since v0.7.19

Merged pull requests:

• Bump actions/checkout from 5 to 6 (#1193) (@dependabot[bot])
• Utilities to estimate RAM usage (#1194) (@Technici4n)
• Option to print memory statistics during SCF (by default off) (#1195) (@mfherbst)
• Exclude Julia pre-releases from CI (#1196) (@Technici4n)
• Amend documentation about recommended numerical parameters (#1197) (@mfherbst)
• Add AD-DFPT bibtex (#1198) (@niklasschmitz)
• Add some timings for refinement (#1200) (@Technici4n)
• Workaround for AMDGPU 5-argument mul! (#1202) (@abussy)
• Add assertion in transfer_blochwave for k-points length (#1203) (@niklasschmitz)
• Fix memory usage estimate (#1204) (@Technici4n)
• Add more API crosslinks to the Docs (#1205) (@niklasschmitz)
• Docs: Move background to end, add cross-links between pages (#1207) (@Technici4n)
• CompatHelper: bump compat for ASEconvert in [extras] to 0.2, (keep existing compat) (#1209) (@github-actions[bot])
• Bump actions/upload-artifact from 5 to 6 (#1211) (@dependabot[bot])
• Add tutorial for mathematically-minded users (#1212) (@mfherbst)
• Optimize symmetries_preserving_kgrid for MonkhorstPack (#1215) (@Technici4n)
• Update GPU docs (#1216) (@abussy)

v0.7.19

DFTK v0.7.19

Diff since v0.7.18

Merged pull requests:

• CompatHelper: bump compat for Spglib to 1, (keep existing compat) (#1153) (@github-actions[bot])
• Add Hubbard corrections and DFT+U (#1158) (@fsicignano)
• Make SCF runs optionally reproducible by providing a seed (#1161) (@Technici4n)
• Fix symmetries, round 2: uniform scaling (#1169) (@Technici4n)
• ForwardDiff tests: Use Val(:tag) in Dual type (#1170) (@niklasschmitz)
• Optimize uniform Simpson (#1171) (@abussy)
• Woraround for brittle SVD on AMD GPUs (#1173) (@abussy)
• Inexact GMRES: Check for convergence of initial residual and remark for stopping criterion (#1175) (@bonans)
• Add TimerOutputs annotation to SCF ForwardDiff rule (#1176) (@niklasschmitz)
• Various small fixes and interface improvements (#1179) (@mfherbst)
• Bump actions/upload-artifact from 4 to 5 (#1181) (@dependabot[bot])
• ForwardDiff wrappers to reduce compilation time (#1182) (@abussy)
• Fix slow compute_density with FD (#1183) (@abussy)
• Add a warning when the NLCC causes negative Fermi hole curvature (#1184) (@Technici4n)
• Increase GPU robustness of LOBPCG (#1185) (@abussy)
• Qualify import of Base.Matrix and Base.Array to avoid warnings from Julia 1.12 onwards (#1186) (@niklasschmitz)
• Ensure contiguous occupations (#1189) (@abussy)
• Fix occupation masks and add tests (#1190) (@abussy)
• Don't require a psp to construct an OrbitalManifold (#1191) (@Technici4n)

Closed issues:

• Slow compute_density with ForwardDiff (#1177)

v0.7.18

DFTK v0.7.18

Diff since v0.7.17

Merged pull requests:

• Fix DFPT wrt temperature (#1156) (@antoine-levitt)
• Disable AMDGPU precompilation if !functional (#1159) (@Technici4n)
• Add AD-DFPT elastic constants example (#1162) (@niklasschmitz)
• Document TDD workflow and cleanup testing docs (#1165) (@Technici4n)
• Fix DivideAndConquer in Julia 1.12 (#1166) (@Technici4n)
• Change diff wrt temperature test (#1167) (@antoine-levitt)

Closed issues:

• ForwardDiff with temperature does not work (#1155)

v0.7.17

DFTK v0.7.17

Diff since v0.7.16

Merged pull requests:

• Fix symmetries & symmetry-breaking with ForwardDiff (#1082) (@niklasschmitz)
• Fix inconsistency between CPU and GPU in LOBPCG (#1120) (@abussy)
• CompatHelper: bump compat for AMDGPU in [weakdeps] to 2, (keep existing compat) (#1121) (@github-actions[bot])
• Use columnwise_dots where applicable (#1127) (@abussy)
• CompatHelper: bump compat for KrylovKit to 0.10, (keep existing compat) (#1128) (@github-actions[bot])
• Fix Anderson on GPU (#1129) (@abussy)
• Enable precompilation on AMD GPUs (#1131) (@abussy)
• GPU| reduce bubbles and kernel overhead (#1132) (@abussy)
• Include missing SCF metadata fields in forwarddiff_rules.jl (#1133) (@shivang57721)
• CompatHelper: bump compat for JLD2 in [weakdeps] to 0.6, (keep existing compat) (#1134) (@github-actions[bot])
• Bump actions/checkout from 4 to 5 (#1135) (@dependabot[bot])
• Protect DFTK citation (#1139) (@Technici4n)
• Update to PDOS and projector computations (#1140) (@fsicignano)
• Make apply_kernel error when not implemented, instead of assuming zero (#1141) (@niklasschmitz)
• Refactoring of tests (#1143) (@abussy)
• Symmetry correction for antiferromagnetic ordering (#1144) (@ClementineBarat)
• Update publications and ASE links in documentation (#1147) (@mfherbst)
• Fix flaky symmetry-breaking perturbation test (#1148) (@Technici4n)
• Update DielectricAdjoint internal docs comments (#1149) (@niklasschmitz)
• Rename variables for DielectricAdjoint ε to ε_adj to avoid confusion (#1150) (@niklasschmitz)
• Change Windows test mode from 'latest' to 'stable' (#1151) (@Technici4n)

Closed issues:

• Split up tests for Mac and Windows (#799)
• DFTK dev 2025 Orsay (#1119)
• Weird check for svdvals of H_k in inexact GMRES? (#1122)
• Consider printing the absolute magnetization as well as the total magnetization? (#1123)
• Symmetry-breaking perturbation using ForwardDiff test flaky (#1145)
• Visualization with paraview fails (#1146)

v0.7.16

DFTK v0.7.16

Diff since v0.7.15

Merged pull requests:

• Remove old ForwardDiff complex workarounds (#1115) (@niklasschmitz)
• Introduce a lazy kpoint generation (#1116) (@mfherbst)
• Fix Simpson quadrature for uniform points (#1117) (@Technici4n)
• Integrate PseudoFamily closer with Model (#1118) (@mfherbst)

Closed issues:

• Make dependency on PseudoPotentialData hard? (#1109)

v0.7.15

DFTK v0.7.15

Diff since v0.7.14

Merged pull requests:

• Small updates to GeometryOptimizationExt (#1112) (@mfherbst)
• Drop ForwardDiff 0.10 compat, keep only ForwardDiff 1 (#1114) (@niklasschmitz)

Closed issues:

• Wrong shear stress when disabling symmetries (pre ForwardDiff 1.0) (#1113)

v0.7.14

DFTK v0.7.14

Diff since v0.7.13

Merged pull requests:

• CompatHelper: bump compat for ForwardDiff to 1, (keep existing compat) (#1084) (@github-actions[bot])
• GPU optimized symmetry operations (#1097) (@abussy)
• Inexact Krylov methods and adaptive response (#1098) (@mfherbst)
• KernelAbstractions for FFTs (#1099) (@abussy)
• Response benchmarks (#1106) (@mfherbst)
• Update IPI interface example (#1107) (@mfherbst)
• Add symmetry checks for CPU performance (#1108) (@abussy)

v0.7.13

DFTK v0.7.13

Diff since v0.7.12

Merged pull requests:

• CompatHelper: bump compat for Interpolations to 0.16, (keep existing compat) (#1096) (@github-actions[bot])
• add τ in energy_hamiltonian required for some TermXc (#1100) (@aouinaayoub)
• Fix bug with TimerOutputs (#1103) (@mfherbst)

v0.7.12

DFTK v0.7.12

Diff since v0.7.11

Merged pull requests:

• GPU optimization of LOBPCG (#1068) (@abussy)
• Update tutorial.jl (#1085) (@m-schwendt)
• Fix occupation insulator (#1090) (@mfherbst)
• CompatHelper: bump compat for DifferentiationInterface to 0.7, (keep existing compat) (#1091) (@github-actions[bot])
• Add basic DFTK benchmarks (#1093) (@mfherbst)
• Proposal for badly failing cases (#1094) (@mfherbst)

Closed issues:

• Float instability of Fermi-level derivative of Chi0 for temperature & large band gap (#1089)

v0.7.11

DFTK v0.7.11

Diff since v0.7.10

Merged pull requests:

• Fix ForwardDiff for lattice strain DFPT response (#1054) (@niklasschmitz)
• Hgh Cleanup (#1075) (@raphaelzstone)
• Update feature docs page (#1076) (@mfherbst)
• Fix force symmetrisation bug (#1077) (@mfherbst)
• Added kweights to gradient and precond. in direct_minimization.jl (#1078) (@elorannug)
• FD test forces (#1080) (@mfherbst)
• Fix nonlocal forces and add test case (#1081) (@Technici4n)