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v2.3.0

v2.4.0

v2.5.0

v2.5.1

v2.6.0

v2.6.1

v2.6.2

v2022.1

v2022.2

v2023.1

v2023.2

v2024.1

v2024.2

v2024.3

v2025.1

v2025.2

v2026.1

v2026.2

v3.0.0

v4.1.0

v5.1.0

v6.1.0

v7.1.0

v8.1.0

v8.2.0

v9.1.0

Mono Color

• 3698d6167d
  Merge 38e670af18 into 2a9776c2cd SY Wang 2026-07-21 10:01:38 +00:00
• 38e670af18 Split regtest-tblite-gfn2 into several directories Growl 2026-07-21 18:00:58 +08:00
• b95bae9513 Fix FPE trap handling around LAPACK in Arnoldi diagonalization Growl 2026-07-21 17:15:29 +08:00
• 2a9776c2cd
  Libxc 7.1.1 -> 7.1.2 (#5612) master SY Wang 2026-07-21 16:43:21 +08:00
• 53e0b1c358
  Merge 0300fef2e5 into a0df33dd6a Frederick Stein 2026-07-21 09:47:36 +02:00
• b922254c7d
  Merge 32f85f9c0a into a0df33dd6a Juerg Hutter 2026-07-21 09:46:15 +02:00
• ce09baa9f8 Libxc: 7.1.1 -> 7.1.2 Growl 2026-07-21 11:47:46 +08:00
• 678e60fa4e Drop toolchain patch for tblite Growl 2026-07-21 14:50:06 +08:00
• d1612e3f20 Fix version compatibility Growl 2026-07-21 14:49:00 +08:00
• ae4d7eb72a
  Merge f0b236dae8 into a0df33dd6a SY Wang 2026-07-21 14:06:59 +08:00
• f0b236dae8 Drop local Spack recipe of libxsmm Growl 2026-07-15 20:31:58 +08:00
• 5b74aa6fc9 Update reference according to tblite update Growl 2026-07-21 13:57:48 +08:00
• f6e7f19be9
  Merge 6e5d37c2b7 into a0df33dd6a RTChou76 2026-07-21 12:25:57 +08:00
• 34c62347d6 Workaround: Find mctc-lib before finding dftd4 Growl 2026-07-19 16:52:44 +08:00
• c7741b115b Update tblite version in toolchain Growl 2026-07-14 20:19:05 +08:00
• 48d097b1c0 Resolves minor breaking change of tblite Growl 2026-07-14 20:11:55 +08:00
• efd8b3aac3 Spack: tblite v0.7.0, trexio v2.6.1 Growl 2026-07-14 19:15:11 +08:00
• e284f4eda7
  Merge 8be1dfa50f into a0df33dd6a Dhruv 2026-07-21 00:43:33 +02:00
• a0df33dd6a
  Add MACE support interface (#5580) xysun 2026-07-20 23:42:41 +02:00
• 26abf56b46 Fix mypy errors in MACE export script xysun25 2026-07-20 20:38:29 +02:00
• 18ea60862c Fix executable permission for test script xysun25 2026-07-20 20:06:44 +02:00
• 4135c1c6c3 Improve MACE export utility and add mypy check xysun25 2026-07-20 17:08:03 +02:00
• 65fc5fa10c Use fixed standardized units for MACE xysun25 2026-07-20 17:00:54 +02:00
• 05f9380e70 Rename manybody_nequip module to manybody_e3nn xysun25 2026-07-20 16:59:30 +02:00
• 290501bb7f
  Libxc 7.0.0 -> 7.1.1 (#5607) SY Wang 2026-07-20 23:55:05 +08:00
• 38b9f9b807 Apply suggestion from @oschuett xysun 2026-07-15 14:24:17 +02:00
• 02a38b9472 Document LibTorch requirement for MACE interface xysun25 2026-07-13 18:47:07 +02:00
• 9995ded448 Add regression test for MACE TorchScript interface xysun25 2026-07-13 17:34:39 +02:00
• ba3df260d9 Add utility to export MACE models for CP2K xysun25 2026-07-13 16:30:19 +02:00
• ddb3aa2553 Add regression test for MACE TorchScript interface xysun25 2026-07-13 16:29:44 +02:00
• 017b81b173 Document the usage of MACE potentials in CP2K xysun25 2026-07-13 16:28:50 +02:00
• e56147a52d Add MACE test model xysun25 2026-07-13 16:28:14 +02:00
• 4745821c1f Add MACE support to TorchScript machine learning interface xysun25 2026-07-13 16:27:37 +02:00
• 5e473ab163 Add a small model for testing xysun25 2026-07-13 15:13:36 +02:00
• d987b39481 Add MACE support to TorchScript machine learning interface xysun25 2026-07-10 18:30:32 +02:00
• d224794830 Document the usage of MACE potentials in CP2K xysun25 2026-07-10 18:29:35 +02:00
• 443fcdb688 Document the usage of MACE potentials in CP2K xysun25 2026-07-10 18:29:22 +02:00
• c92dfac4c2 Document the usage of MACE potentials in CP2K xysun25 2026-07-10 18:28:19 +02:00
• 82163aca62 Add MACE test model xysun25 2026-07-10 14:39:12 +02:00
• b5168a4751 Add regression test for MACE TorchScript interface xysun25 2026-07-10 12:22:20 +02:00
• 77746fc803 Add utility to export MACE models for CP2K xysun25 2026-07-10 12:20:17 +02:00
• 21bdc9b7e4 Add utility to export MACE models for CP2K xysun25 2026-07-10 12:19:41 +02:00
• 43e1490d1c Add MACE support to TorchScript machine learning interface xysun25 2026-07-10 12:18:35 +02:00
• 17bd382646
  Merge 3bc792508b into 3d5583cc72 Chanbum Park 2026-07-20 17:14:13 +02:00
• 9e0fb45947 Update libxc for Spack Growl 2026-07-20 21:23:36 +08:00
• dd603d7487 Adjust slow tests Growl 2026-07-20 20:36:31 +08:00
• 73d54027f0 Toolchain: libxc 7.0.0 -> 7.1.1 Growl 2026-07-18 17:00:22 +08:00
• 32f85f9c0a Remove unused parameters and update reference in manual. Juerg Hutter 2026-07-20 13:04:56 +02:00
• e731a9cb59 Update more regtests Juerg Hutter 2026-07-20 11:55:01 +02:00
• cc38c72c45 xTB spin polarization data files and input adjustments Juerg Hutter 2026-07-20 10:49:27 +02:00
• 66fc195e3c Merge conflict Juerg Hutter 2026-07-17 13:38:52 +02:00
• c036843911 xTB spinpol response forces Juerg Hutter 2026-07-17 12:08:40 +02:00
• 559f9a7b6f Bug fixes STDA LSD forces, add regtests Juerg Hutter 2026-07-16 17:19:00 +02:00
• 1b84f40cd1 xTB spin polarisation electronic hessian Juerg Hutter 2026-07-15 17:30:31 +02:00
• 285b52e4fb Debug Polar activate more tests Juerg Hutter 2026-07-15 15:38:27 +02:00
• feb728c8c8 Stop on error for debug polarizability runs, activate regtests Juerg Hutter 2026-07-15 14:46:19 +02:00
• 8594183793 xTB bug fix: response charges for spin polarization Juerg Hutter 2026-07-15 11:33:24 +02:00
• 47da4156a1 Add bibliography and prettify regtest inputs Juerg Hutter 2026-07-13 16:36:15 +02:00
• 849809b3a7 Regtest dirs Juerg Hutter 2026-07-13 15:17:59 +02:00
• f72b06b741 xTB spinpol regtests Juerg Hutter 2026-07-13 15:16:57 +02:00
• 71ca343fa6 Debug stress tensor Juerg Hutter 2026-07-13 14:35:25 +02:00
• 23974def32 Fix kpoint forces Juerg Hutter 2026-07-13 13:19:03 +02:00
• 29056a2f83 Adjust regtests to improved UKS MOPAC guess Juerg Hutter 2026-07-13 11:37:01 +02:00
• 9838f79063 xTB spin polarisation Hamiltonian native implementation Juerg Hutter 2026-07-13 10:17:38 +02:00
• 3d5583cc72
  Revert custom GauXC patches (#5610) Franz Pöschel 2026-07-20 11:43:17 +02:00
• a05d36a5d9
  Test native SKALA chunk routing across SCF iterations (#5555) Johann Potot. 2026-07-20 11:42:52 +02:00
• 6505c68317
  Merge d4e1ffa6ad into f4d43ab54f SY Wang 2026-07-20 09:49:23 +02:00
• f4d43ab54f
  Test xTB/regtest-3-spglib requires tblite (#5606) SY Wang 2026-07-20 15:47:51 +08:00
• 0173290967 Revert GauXC patch Franz Pöschel 2026-07-20 09:02:49 +02:00
• bc2fe62739 reapply xmat factor correction in cp2k Franz Pöschel 2026-07-20 08:54:16 +02:00
• d4e1ffa6ad Add CMake option CP2K_ENABLE_NATIVE_OPTIMIZATION Growl 2026-07-19 14:24:24 +08:00
• 996af22233 Drop ppc64le in packit.yaml Growl 2026-07-19 13:59:58 +08:00
• 3dde883bd7 Make ppc64le RPM-build work Growl 2026-07-17 15:02:33 +08:00
• c0f2e67236 Test xTB/regtest-3-spglib requires tblite Growl 2026-07-18 14:23:53 +08:00
• c57fb86375 Exercise native SKALA chunk routing across SCF iterations Johann Pototschnig 2026-07-06 13:15:31 +02:00
• 9111030217
  Bump torch from 2.11.0 to 2.13.0 in /tools/pao-ml (#5604) dependabot[bot] 2026-07-17 23:04:52 +02:00
• c2c34440e6
  Bump torch from 2.11.0 to 2.13.0 in /tools/pao-ml dependabot[bot] 2026-07-17 20:04:37 +00:00
• 0300fef2e5 Several removals Frederick Stein 2026-07-17 16:19:20 +02:00
• 420dc6fdc8 Conventions Frederick Stein 2026-07-17 15:05:13 +02:00
• c5314f5ff9 precommit Frederick Stein 2026-07-17 14:56:07 +02:00
• 19da5ed107 bfgs_optimizer Frederick Stein 2026-07-17 15:50:49 +02:00
• ec126175f8 graphcon Frederick Stein 2026-07-17 14:55:39 +02:00
• 3d6fa2f258 mode_selective Frederick Stein 2026-07-17 14:55:26 +02:00
• 8eb5d6bd8b qs_block_davidson Frederick Stein 2026-07-17 14:55:08 +02:00
• d73146f87a hdf5_wrapper Frederick Stein 2026-07-17 14:54:55 +02:00
• f52b992d46 kpsym Frederick Stein 2026-07-17 14:54:44 +02:00
• be2d3823ac
  GauXC caching: Cleanup (#5600) Franz Pöschel 2026-07-17 14:44:52 +02:00
• f6c0ee4712
  Improve input keyword metadata rendering (#5569) SY Wang 2026-07-17 20:34:23 +08:00
• 4ca962cc2c
  CMake: Fix dependent option declarations (#5601) Jiacheng Xu 2026-07-17 20:16:57 +08:00
• 8f16beb039
  Move SCF MO k-point symmetry transform helper out of qs_wannier90 (#5598) SY Wang 2026-07-17 20:14:45 +08:00
• df8ab74de5
  CMake: Move out-of-source builds requirement more ahead (#5585) SY Wang 2026-07-17 19:05:07 +08:00
• 3c449e311b
  Merge 1e2f1ace14 into 3caaa28e3b Jonas Hänseroth 2026-07-17 13:00:58 +02:00
• d70a8b3fde CMake: Fix dependent option declarations Stardust0831 2026-07-17 06:16:28 +08:00
• aa2a86f82e Add initializers Franz Pöschel 2026-07-16 15:59:36 +02:00
• 069c37f0df tooling Franz Pöschel 2026-07-16 15:59:16 +02:00
• 62f158b7e8 make gauxc_cache a POINTER in qs_environment_type and allocate on first use AI Agent 2026-07-16 15:52:13 +02:00
• 67f1fef70f replace goto resource cleanup with local functions Franz Pöschel 2026-07-16 13:53:31 +02:00
• 3caaa28e3b
  Bump fortitude to version 0.9.0 and consider some of its new rules (#5597) Frederick Stein 2026-07-17 08:19:44 +02:00
• 0d869ce4d6 Bump fortitude to version 0.9.0 and consider some of its new rules Frederick Stein 2026-07-16 10:25:00 +02:00
• b3d3dc5eed Move SCF MO k-point symmetry transform helper out of qs_wannier90 Growl 2026-05-25 00:53:33 +08:00