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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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b8aaa8d60f
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modified doc to include mdr damping model
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2025-03-31 22:55:42 -04:00 |
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3c1ed34753
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removed csv_writer.h
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2025-03-31 22:16:09 -04:00 |
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eeaf0694ad
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white space and comment removal
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2025-03-31 22:13:29 -04:00 |
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8ee8cb1aa3
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code clean-up
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2025-03-31 20:13:24 -04:00 |
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3aafe2831b
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added MDR damping method
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2025-03-31 20:13:24 -04:00 |
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9d01ac2caf
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Stablized radius update, added WFM, added outputs
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2025-03-31 20:13:24 -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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4dbf18e2c9
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small suggested changes
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2025-03-28 23:15:33 -04:00 |
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1172a8c6c8
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Merge pull request #4506 from fxcoudert/mac
Update macOS info
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2025-03-28 18:50:45 -04:00 |
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aeed7a425f
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we only need to worry about Python3 now
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2025-03-28 18:25:42 -04:00 |
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b7b9a4a599
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Update Kokkos library in LAMMPS to v4.6.0
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2025-03-28 15:29:14 -06:00 |
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9661c21052
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comment out possible additional sections
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2025-03-28 09:56:06 -04:00 |
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c0321b5f00
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More doc
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2025-03-28 10:58:54 +01:00 |
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9a55856758
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forgot handling addstep_compute in setup()
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2025-03-28 00:32:28 -04:00 |
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09242c0b12
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forgot handling addstep_compute in setup()
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2025-03-28 00:31:01 -04:00 |
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a17ec2a8d3
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fix bug with addstep_compute skipping on first step
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2025-03-28 00:18:32 -04:00 |
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0263774595
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must use addstep_compute() on next time based or variable step dump output
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2025-03-28 00:17:59 -04:00 |
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