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8b2c852121
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correct and update the Python Howto
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2025-01-11 17:54:44 -05:00 |
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994a631150
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add "post no" for single-shot runs
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2025-01-11 17:43:05 -05:00 |
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be62d7e04b
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Merge pull request #4 from akohlmey/imd-v3-updates
Add separator comments
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2025-01-11 11:51:08 -07:00 |
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0d85c5c704
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add separators
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2025-01-11 11:13:47 -05:00 |
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e3f930b33f
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Merge pull request #1 from akohlmey/angle-mwlc
Small updates to PR #4433
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2025-01-11 10:04:12 +08:00 |
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3126482c48
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update variable command tests to include whitespace
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2025-01-10 20:53:24 -05:00 |
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c4a5906382
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stop checking ML-PACE with coverity scan as recent CMake changes break it
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2025-01-10 20:12:09 -05:00 |
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4f6c3d12f7
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avoid variable definition error: expected 3 arguments but found N
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2025-01-10 20:10:53 -05:00 |
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dbc6f77e53
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Merge branch 'develop' into deprecate_pylammps
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2025-01-10 16:01:06 -07:00 |
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6732013935
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apply clang-format
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2025-01-10 12:17:29 -05:00 |
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5a0222153a
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small doc updates and corrections
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2025-01-10 12:15:24 -05:00 |
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e858c8a78d
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Merge branch 'develop' into angle-mwlc
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2025-01-10 14:33:50 +08:00 |
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4af328cba1
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added contributing author email
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2025-01-10 14:08:34 +08:00 |
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5490336543
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added a unit test
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2025-01-10 14:06:00 +08:00 |
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6bdc58baaf
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improved the documentation
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2025-01-10 14:05:19 +08:00 |
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3731513576
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example IMDv3 usage
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2025-01-09 21:55:44 -07:00 |
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c7ae973948
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more edits to angle_mwlc documentation
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2025-01-10 12:02:27 +08:00 |
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2b688bb013
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replace defines with static constexpr
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2025-01-09 21:32:58 -05:00 |
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25c92d6399
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fixed conflict
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2025-01-09 19:21:55 -06:00 |
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75dba6f39b
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Merge branch 'lammps:develop' into develop
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2025-01-09 19:21:06 -06:00 |
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e2f735ad29
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fix whitespce
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2025-01-09 19:20:21 -06:00 |
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5bb1fe42dd
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resolved conflict
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2025-01-09 19:08:19 -06:00 |
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38c3477d2f
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Merge pull request #4394 from rbberger/find-package-pace
ml-pace: allow linking to existing pace library
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2025-01-09 19:41:19 -05:00 |
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4330801a2f
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Merge pull request #4429 from akohlmey/collected-small-changes
Collected small changes and fixes
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2025-01-09 19:33:52 -05:00 |
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d68287a9c7
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updated documentation
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2025-01-09 17:33:08 -06:00 |
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a769b3d6b2
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Merge branch 'develop' into collected-small-changes
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2025-01-09 11:17:05 -05:00 |
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cb930d6470
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Merge pull request #4405 from tylercollins5737/develop
vcm example script and log added
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2025-01-09 10:20:16 -05:00 |
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9c1da4cbc9
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whitespace fix in doc
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2025-01-08 22:45:38 -08:00 |
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090e55b1d8
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Merge branch 'develop' into develop
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2025-01-08 22:42:31 -08:00 |
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617f798199
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make sure that retstr is always initialized since it is always communicated
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2025-01-09 00:37:43 -05:00 |
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ce05f0cd9d
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Merge pull request #3 from akohlmey/imd-v3-updates
Imd v3 Integration updates
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2025-01-08 21:07:10 -07:00 |
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9a513ca82c
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Merge remote-tracking branch 'github/develop' into collected-small-changes
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2025-01-08 21:54:04 -05:00 |
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50bda6077c
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Merge pull request #4430 from akohlmey/update-linalg
Update linalg to version 1.4.2 corresponding to LAPACK 3.12.1
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2025-01-08 21:53:33 -05:00 |
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52d932df3b
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Merge pull request #4413 from stanmoore1/kk_update_4.5.0
Update Kokkos library in LAMMPS to v4.5.1
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2025-01-08 21:23:19 -05:00 |
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41e7cf7879
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MPI bugfix for dump netcdf from Paul Coffman
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2025-01-08 21:18:03 -05:00 |
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494f58904c
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correct reference
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2025-01-08 20:54:04 -05:00 |
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1032c94c9f
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apply some more of LAMMPS' programming style guidelines and improve errors
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2025-01-08 20:52:57 -05:00 |
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6a363d441b
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small formatting tweaks, add versionadded tag
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2025-01-08 20:52:45 -05:00 |
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02a8a9d706
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make LAMMPS_ASYNC_IMD a CMake variable, too, and document it properly
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2025-01-08 20:50:16 -05:00 |
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1ebf591592
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Merge branch 'develop' into imd-v3-integration
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2025-01-08 16:13:50 -07:00 |
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0dacedd8b0
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undo workflow changes
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2025-01-08 16:12:58 -07:00 |
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668435380b
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Make sure that yaml-cpp::yaml-cpp exists
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2025-01-08 15:41:37 -07:00 |
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748046089c
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add another couple of dependent functions
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2025-01-08 16:32:56 -05:00 |
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f3425ebfbf
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add one more missing dependency
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2025-01-08 16:21:08 -05:00 |
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e7d9244184
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add missing dependency
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2025-01-08 16:14:28 -05:00 |
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8ec9f37611
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update linalg to version 1.4 corresponding to LAPACK 3.12.1
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2025-01-08 15:52:30 -05:00 |
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ec7be395ea
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ml-pace: update tag
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2025-01-08 11:48:34 -07:00 |
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24763bfd8e
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add info on how to debug if LAMMPS seems stuck
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2025-01-08 12:24:13 -05:00 |
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ae6b2d85fb
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fix typo
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2025-01-08 10:04:14 -05:00 |
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cbab95e569
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update for more clarity
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2025-01-08 10:04:06 -05:00 |
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