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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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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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0c7c21925f
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Update .github/CODEOWNERS
Co-authored-by: Axel Kohlmeyer <akohlmey@gmail.com>
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2025-03-27 16:55:35 +01:00 |
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b0a8391413
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Update CODEOWNERS
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2025-03-27 16:23:58 +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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855737cf04
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implement derived extxyz dump style
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2025-03-27 14:38:33 +01:00 |
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2ad0cc1820
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document extxyz dump style
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2025-03-27 14:38:08 +01:00 |
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f5dbf30965
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improve error messages
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2025-03-27 14:37:27 +01:00 |
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f0b3b20653
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add a write permission check before opening a pipe for compressed writes
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2025-03-26 23:09:39 -04:00 |
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dd313465e1
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add support for writing one file per timestep with '*' wildcard
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2025-03-26 22:44:35 -04:00 |
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9661d020c1
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Merge branch 'develop' into collected-small-fixes
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2025-03-26 20:10:20 -04:00 |
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c45558b640
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some tweaks for local table of contents
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2025-03-26 20:09:54 -04:00 |
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2542b989ee
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small tweak
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2025-03-26 19:59:52 -04:00 |
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7f0b71f7c0
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spelling
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2025-03-26 17:36:27 -04:00 |
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637b572600
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Merge remote-tracking branch 'github/develop' into file-formats
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2025-03-26 17:33:00 -04:00 |
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465171d58f
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Merge pull request #4514 from akohlmey/library-handle-argument-errors
Improve handling argument errors with library interface functions
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2025-03-26 14:35:30 -04:00 |
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