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e956e5ccda
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extract() implementation for dihedral charmm and charmmfsw
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2025-04-07 09:24:44 +02:00 |
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55964c1233
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extract() implementation for dihedral cosine squared restricted
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2025-04-07 09:11:42 +02:00 |
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27ac8c0ea1
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extract() implementation for dihedral opls
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2025-04-07 09:05:42 +02:00 |
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d1dd05bf4e
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update unit test for quadratic dihedral
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2025-04-04 17:19:54 +02:00 |
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996faf7a94
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update documentation
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2025-04-04 17:11:30 +02:00 |
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3182dc26da
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extract() implementation for dihedral quadratic
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2025-04-04 17:06:29 +02:00 |
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0879548737
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change fix adapt header file
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2025-04-04 17:03:58 +02:00 |
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54d7f46151
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modifications in dihedral & dihedral_hybrid
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2025-04-04 17:00:52 +02:00 |
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ccd6eeb8af
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unit test
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2025-04-04 16:53:57 +02:00 |
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7b4c33630d
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Merge pull request #4524 from akohlmey/next_release
Step version strings for next feature release
patch_2Apr2025
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2025-04-02 16:04:25 -04:00 |
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0a7f55688b
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Merge pull request #4463 from bathmatt/lammps-kokkos-mliap-comms
Added code which provides callbacks from external ML-IAP functions to…
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2025-04-02 14:28:24 -04:00 |
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91e4cbb564
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update a couple more pending version tags
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2025-04-02 14:20:57 -04:00 |
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0043bca33d
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Merge branch 'develop' into next_release
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2025-04-02 14:11:45 -04:00 |
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9cfcb971b9
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whitespace
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2025-04-02 12:04:18 -06:00 |
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cb8550465e
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Merge pull request #4507 from navlalli/qeqr
Add fix qeq/rel/reaxff
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2025-04-02 13:19:55 -04:00 |
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8df9f3404b
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Merge pull request #4467 from evoyiatzis/patch-2
extend fix adapt to treat improper angles
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2025-04-02 12:18:40 -04:00 |
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92321f4cad
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Merge pull request #4521 from stanmoore1/kk_update_4.6.0
Update Kokkos library in LAMMPS to v4.6.0
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2025-04-02 11:30:17 -04:00 |
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9f7653dd37
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Merge pull request #4519 from fxcoudert/extxyz2
Add extended XYZ dump style extxyz
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2025-04-02 10:59:18 -04:00 |
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38df714672
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Merge branch 'develop' into lammps-kokkos-mliap-comms
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2025-04-02 08:32:44 +02:00 |
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8defe0e798
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Merge pull request #4482 from rbberger/dihedral_multi_harmonic_kokkos
add dihedral multi/harmonic/kk
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2025-04-01 21:37:51 -04:00 |
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d51017c878
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Set pending version tags to 2Apr2025
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2025-04-01 21:30:53 -04:00 |
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5bd3218372
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update version strings
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2025-04-01 21:29:59 -04:00 |
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5933eca83f
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Merge pull request #4515 from akohlmey/collected-small-fixes
Collected small fixes and updates
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2025-04-01 21:16:16 -04:00 |
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5371aa8670
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Merge pull request #4335 from jrgissing/bond/react-molmap_option
Bond/react: molmap option
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2025-04-01 21:14:19 -04:00 |
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144637c0a1
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Merge pull request #4523 from evoyiatzis/patch-7
enable lj96/cut, lj/cubic and lj/gromacs with fix adapt
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2025-04-01 21:12:09 -04:00 |
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618c92aeee
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fix typos
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2025-04-01 19:25:48 -04:00 |
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b0ca9ed0d4
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enable lj/cubic for fix adapt
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2025-04-01 16:19:37 +02:00 |
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76e3900128
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add line in the end of pair_lj_gromacs.cpp
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2025-04-01 15:38:50 +02:00 |
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db8dae3300
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enable lj/gromacs for fix adapt
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2025-04-01 15:36:44 +02:00 |
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fd77c935ab
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Precompute terms in overlap integral
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2025-04-01 12:47:55 +01:00 |
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c99ae613de
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enable lj96 for fix adapt
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2025-04-01 11:34:11 +02:00 |
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6964156b6f
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fix syntax error
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2025-04-01 00:00:22 -04:00 |
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e577528099
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switch CWD to home if default is "/" or contains "AppData"
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2025-03-31 23:47:45 -04:00 |
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bba860f959
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Update docs for KOKKOS update
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2025-03-31 12:36:40 -06:00 |
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a4f7c7e4c5
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Update CMake for KOKKOS package
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2025-03-31 12:29:08 -06:00 |
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3b69cf6011
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Merge branch 'develop' of github.com:lammps/lammps into kk_update_4.6.0
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2025-03-31 11:46:30 -06:00 |
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084ba674a5
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Remove atomics units and distance function
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2025-03-31 17:44:17 +01:00 |
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9d2b5302b9
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modernize some error messages
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2025-03-31 01:28:25 -04:00 |
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1c609ef3e4
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cosmetic, more LAMMPS style
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2025-03-30 23:37:11 -04:00 |
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677e8dd681
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documentation fixes
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2025-03-30 23:35:45 -04:00 |
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6e395424bc
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better align with LAMMPS' programming conventions
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2025-03-30 23:30:15 -04:00 |
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935e323d08
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Merge branch 'develop' into bond/react-molmap_option
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2025-03-30 23:27:50 -04:00 |
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578b1cf936
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fix typo
Co-authored-by: Shern Tee <shernren@gmail.com>
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2025-03-30 01:32:02 -04:00 |
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2da463a773
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missed renames
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2025-03-29 18:55:13 -04:00 |
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367dd4635b
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Merge remote-tracking branch 'github/develop' into qeqr
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2025-03-29 18:41:36 -04:00 |
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fc9d7bc181
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rename fix qeqr/reaxff to fix qeq/rel/reaxff
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2025-03-29 18:40:47 -04:00 |
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2396668965
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Merge remote-tracking branch 'github/develop' into collected-small-fixes
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2025-03-29 16:31:17 -04:00 |
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285baf27b5
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Merge pull request #4518 from akohlmey/file-formats
Add a general description of common file formats in LAMMPS
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2025-03-29 16:30:31 -04:00 |
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7ff9ee51e5
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small tweaks
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2025-03-29 15:56:34 -04:00 |
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990007c87b
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whitespace, rewrap, and comments
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2025-03-28 23:55:38 -04:00 |
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