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5086c639e2
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improve docs and use dtype as parameter name to avoid confusion with type
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2025-04-04 10:41:35 -04:00 |
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5d32a1e61a
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don't mix malloc() and delete
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2025-04-04 06:53:12 -04:00 |
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50f42f203d
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make consistent, remove ghost member map
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2025-04-04 06:52:02 -04:00 |
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fdf5f8dd22
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avoid division by zero
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2025-04-04 03:39:56 -04:00 |
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cadac64ab6
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plug memory leak detected by coverity scan
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2025-04-04 03:39:39 -04:00 |
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216b9218cb
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flag development version
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2025-04-03 08:52:54 -04:00 |
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75e12e2004
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add missing overrides
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2025-04-02 17:11:17 -04:00 |
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7b4c33630d
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Merge pull request #4524 from akohlmey/next_release
Step version strings for next feature release
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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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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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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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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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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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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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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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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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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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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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dcb844b01b
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Safer printf
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2025-03-27 17:27:08 +01:00 |
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bb6470eb1a
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More flexibility: forces, vel, mass
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2025-03-27 15:59:42 +01:00 |
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