| Revert custom GauXC patches (#5610) |
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about 1 month ago
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| Test native SKALA chunk routing across SCF iterations (#5555) |
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about 1 month ago
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| Test xTB/regtest-3-spglib requires tblite (#5606) |
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about 1 month ago
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| Bump torch from 2.11.0 to 2.13.0 in /tools/pao-ml (#5604) |
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about 2 months ago
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| GauXC caching: Cleanup (#5600) |
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about 2 months ago
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| Improve input keyword metadata rendering (#5569) |
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about 2 months ago
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| CMake: Fix dependent option declarations (#5601) |
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about 2 months ago
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| Move SCF MO k-point symmetry transform helper out of qs_wannier90 (#5598) |
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about 2 months ago
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| CMake: Move out-of-source builds requirement more ahead (#5585) |
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about 2 months ago
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| Bump fortitude to version 0.9.0 and consider some of its new rules (#5597) |
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about 2 months ago
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| Gauxc object caching (#5340) |
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about 2 months ago
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| Address issues #1498 and #4023 (#5588) |
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about 2 months ago
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| Increase development version after 2026.2 release (#5593) |
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about 2 months ago
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| Fix TBLITE forces and stress for periodic k-point calculations (#5582) |
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about 2 months ago
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| Fix Bloch phases for fully symmetry-reduced k-point grids (#5581) |
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about 2 months ago
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| GLBOPT: Reduce output of tests (#5586) |
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about 2 months ago
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| Increase tolerance of OH_NATIVE_GPW_PBE_UKS_REFERENCE.inp (#5587) |
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about 2 months ago
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| (P)DOS: Restore default behavior of output data (#5564) |
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about 2 months ago
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| Docs: write build timstamp to page footer, link past releases in CP2K_INPUT, add acronyms, add notes about NaN/Inf, edit convergence.md (#5579) |
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about 2 months ago
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| Remove unused beta routines and move digamma to mathlib (#5568) |
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about 2 months ago
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| Toolchain: Download ELPA and PLUMED from cp2k.org (#5583) |
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about 2 months ago
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| Disable DLA-Future only with MPICH (#5578) |
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about 2 months ago
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| CMake: Remove cmake_minimum_required from Config |
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about 2 months ago
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| Update local spack recipe for gauxc (#5574) |
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about 2 months ago
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| PAO-ML: Add pao-diff.py tool (#5577) |
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about 2 months ago
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| Drop local spack recipe for dbcsr (#5576) |
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about 2 months ago
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| Sync CI dockerfiles (see #5462) (#5545) |
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about 2 months ago
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| small fix for correct energy printing in gfn (#5566) |
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about 2 months ago
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| refactor: Remove OneDFT branding from GauXC interface (#5563) |
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about 2 months ago
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| Docs: add troubleshooting.md, convergence.md, CONTRIBUTING.md symbolic link, and contributions to changelog (#5522) |
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about 2 months ago
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