xysun
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a0df33dd6a
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Add MACE support interface (#5580)
Co-authored-by: Ole Schütt <ole@schuett.name>
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2026-07-20 23:42:41 +02:00 |
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Stefano Battaglia
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ad1d558f05
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refactor: Remove OneDFT branding from GauXC interface (#5563)
Co-authored-by: Copilot <223556219+Copilot@users.noreply.github.com>
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2026-07-10 09:05:04 +02:00 |
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Marcello Puligheddu
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de7340f8be
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PR for adding libGint to CP2K (#5446)
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2026-07-02 14:30:11 +02:00 |
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SY Wang
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9fc3e74bfe
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Reorganize dependency and electronic-structure documentation (#5481)
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2026-07-01 13:23:20 +02:00 |
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Frederick Stein
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d31e8a02de
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Add the hint regarding FFTW to the description of libraries (#5461)
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2026-06-25 15:17:07 +02:00 |
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SY Wang
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12598fa817
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Toolchain: Block installation of pre-built libtorch for MKL path (#5424)
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2026-06-22 12:12:00 +02:00 |
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Dynamics of Condensed Matter
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39800b25ec
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Enable SKALA GAPW pseudopotential energy calculations (#5350)
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
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2026-06-05 17:34:17 +02:00 |
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Dynamics of Condensed Matter
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d5c4d393fe
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Add native-grid SKALA CUDA atom chunk controls (#5323)
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
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2026-05-31 23:29:09 +02:00 |
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Dynamics of Condensed Matter
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acf1d0e357
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Add native GPW Skala grid evaluation (#5319)
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
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2026-05-31 09:05:59 +02:00 |
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Dynamics of Condensed Matter
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919a8b9f61
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GauXC: improve molecular OneDFT/SKALA support and validation (#5260)
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
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2026-05-21 23:48:17 +02:00 |
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Dynamics of Condensed Matter
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b8318cf64b
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Follow up GauXC/SKALA integration after #5084 (#5244)
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
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2026-05-19 16:05:06 +02:00 |
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Franz Pöschel
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1dd88fb0fa
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[WIP] Skala functional via GauXC for XC energy evaluation using deep learning models (#5084)
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
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2026-05-18 18:37:12 +02:00 |
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Dynamics of Condensed Matter
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c523002d91
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Add LibFCI active-space solver (#5167)
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
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2026-05-12 19:36:10 +02:00 |
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SY Wang
|
3a22a26910
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Toolchain SIRIUS (#5098)
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2026-04-26 22:07:14 +02:00 |
|
SY Wang
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5fb5ea801f
|
MPICH 4.3.2 -> 5.0.1 (#5036)
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2026-04-13 12:45:15 +02:00 |
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SY Wang
|
c957a64971
|
Fix issues regarding native DFT-D4 codes (#5030)
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2026-04-01 17:23:28 +02:00 |
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Growl
|
a28318810d
|
Update documentation about dependencies
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2026-03-17 11:16:36 +01:00 |
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SY Wang
|
e644ccc3b3
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Toolchain: Several tweaks and fixes
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2026-02-02 12:30:54 +01:00 |
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Franz Pöschel
|
7c648bcc1f
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Add openPMD output
|
2026-01-06 12:57:32 +01:00 |
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Ole Schütt
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ec136938e7
|
CMake: Remove defunct option CP2K_USE_STATIC_BLAS
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2026-01-04 21:57:54 +01:00 |
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antalik
|
ee2a10ba22
|
Add interface to the MiMiC framework for multiscale simulations
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2025-12-28 15:00:33 +01:00 |
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Ole Schütt
|
f0e047f783
|
Docs: Emphasis links to tech section in build-from-source.md
|
2025-12-27 17:45:13 +01:00 |
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Taillefumier Mathieu
|
ab76537063
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[cmake] Added CRAY power management counters support
|
2025-12-20 10:52:32 +01:00 |
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Ole Schütt
|
449fa423b8
|
Remove flag __FFTW3_UNALIGNED
|
2025-12-19 15:01:55 +01:00 |
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Ole Schütt
|
a53587514b
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Docs: Move content from INSTALL.md to manual and adopt to CMake
|
2025-12-18 17:44:29 +01:00 |
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