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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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dcbc3c9dbc
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whitespace
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2025-03-26 09:52:19 -04:00 |
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194b3408f7
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add section about molecule files
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2025-03-26 09:51:09 -04:00 |
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bc1b22a2f8
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finish (for now) the summary of the data file format
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2025-03-26 09:01:07 -04:00 |
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8a373ab5d8
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spelling
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2025-03-26 09:00:25 -04:00 |
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cf5d74b315
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add pair style pedone to list of pair styles compatible with fix adapt
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2025-03-26 05:54:21 -04:00 |
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d515af2e2b
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Merge branch 'develop' into library-handle-argument-errors
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2025-03-26 05:13:10 -04:00 |
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811f79abc6
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error out or ignore on displacements in z-direction with 2d system
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2025-03-26 04:57:01 -04:00 |
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c22716f5c0
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error out on non-existing groups and improve error messages
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2025-03-26 04:45:13 -04:00 |
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a9f2bdf326
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remove misplaced excess error call
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2025-03-26 04:17:36 -04:00 |
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c95d43f647
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plug memory leaks
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2025-03-26 04:16:54 -04:00 |
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24389a55dc
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remove argument expansion since it would take only the first expanded argument only.
this is better made explicit.
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2025-03-26 04:11:51 -04:00 |
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16f836bef5
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Merge branch 'develop' into lammps-kokkos-mliap-comms
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2025-03-26 07:21:53 +01:00 |
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d658c589f7
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update formulations some more
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2025-03-25 21:47:04 -04:00 |
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a98a743f2e
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Fix tabs->spaces in last commit
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2025-03-25 15:13:11 -07:00 |
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bc791da69e
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Merge remote-tracking branch 'github/develop' into collected-small-fixes
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2025-03-25 17:53:23 -04:00 |
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faa6e806bf
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Merge remote-tracking branch 'github/develop' into file-formats
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2025-03-25 17:53:02 -04:00 |
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7878ec170c
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Merge pull request #4501 from lammps/errors-more-cleanup
[Community Project] More Error and Warning Messages Cleanup
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2025-03-25 17:52:08 -04:00 |
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3c055fe93b
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Clean up cupy vs. torch in exchanges
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2025-03-25 15:39:20 -06:00 |
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bb788cb1a2
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Merge remote-tracking branch 'github/develop' into file-formats
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2025-03-25 17:36:55 -04:00 |
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0b43649e74
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Merge pull request #4513 from akohlmey/howto-bulk-to-slab
Add a Howto showing how to convert a bulk system to a slab
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2025-03-25 16:54:38 -04:00 |
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227b7840e7
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add disclaimer and improve some formulations
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2025-03-25 15:42:11 -04:00 |
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2d0c1af656
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Merge remote-tracking branch 'github/develop' into howto-bulk-to-slab
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2025-03-25 15:40:55 -04:00 |
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