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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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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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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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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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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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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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9ac09e839f
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trigger computes only if next variable step or time based dump present
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2025-03-28 00:05:14 -04:00 |
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963083b2d5
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must use addstep_compute() on next variable dump output
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2025-03-27 23:50:37 -04:00 |
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8949a6262d
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Use "Contact the LAMMPS developers" consistently and add an errorurl() to such errors
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2025-03-27 19:04:32 -04:00 |
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c3309bc0b3
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error message and programming style updates
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2025-03-27 18:35:40 -04:00 |
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c9be07df9c
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fix bug with addstep_compute skipping on first step
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2025-03-27 18:28:06 -04:00 |
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fc78806bc7
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apply clang-format
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2025-03-27 17:14:35 -04:00 |
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f652687a3a
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add support for outputting the same temperature, pressure, and potential energy as the thermo output
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2025-03-27 17:14:06 -04:00 |
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738fb4a502
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add info about restart files
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2025-03-27 16:29:13 -04:00 |
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d12f4b076b
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Dump pe, temp, press
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2025-03-27 21:05:38 +01:00 |
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032c1c39b0
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Handle mass better
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2025-03-27 20:14:29 +01:00 |
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fce3246439
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detect misformatted Sphinx directives
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2025-03-27 13:37:13 -04:00 |
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c9d557a9f2
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add test for version related tags missing a colon
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2025-03-27 13:20:08 -04:00 |
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8eceb2b944
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small updates and clarifications
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2025-03-27 12:52:48 -04:00 |
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dcb844b01b
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Safer printf
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2025-03-27 17:27:08 +01:00 |
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