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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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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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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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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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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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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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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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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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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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fecd93783b
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spelling
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2025-03-25 15:40:40 -04:00 |
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bafd2a8d6b
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Merge remote-tracking branch 'github/develop' into file-formats
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2025-03-25 14:22:55 -04:00 |
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9e241df062
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Merge pull request #4182 from akohlmey/group-bitmap-accessor
Refactor code to use group bitmap accessor
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2025-03-25 14:12:27 -04:00 |
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5dbeacb1e8
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Merge pull request #4508 from jewettaij/master
Fixed the Moltemplate HowTo docs
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2025-03-25 13:02:31 -04:00 |
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66d5fbd4bd
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Merge pull request #4516 from Eddy-Barraud/dpd_charged
wrong qi*qj in the cuda code
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2025-03-25 11:28:21 -04:00 |
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183486d813
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implement suggestions from @ndtrung81
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2025-03-25 11:27:19 -04:00 |
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e9ac9e77db
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add option to return an entire column, row, or array as flat array with lammps_extract_fix()
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2025-03-25 11:20:15 -04:00 |
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7fba02f865
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fix logic bug when writing coeffs to data file
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2025-03-25 03:02:17 -04:00 |
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5a62d0a129
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correct data in data file and pair_coeff changes are no longer needed
also re-create reference log files
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2025-03-25 03:01:38 -04:00 |
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b4ff184a0a
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complete refactoring of handle check and error handling
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2025-03-24 17:19:31 -04:00 |
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d830412228
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added boolean
the read_data is not reading slater boolean of pair_coeff
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2025-03-24 16:04:40 +01:00 |
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bbd057891a
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wrong qi*qj cuda code
correction of cutsq[mtype].z instead of extra[j].x !
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2025-03-24 15:35:34 +01:00 |
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b45c811fbb
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more argument error improvements
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2025-03-24 09:15:19 -04:00 |
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7b5c281596
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when calling Error we must wrap the code in BEGIN/END capture
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2025-03-24 05:52:47 -04:00 |
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350fa4ddec
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more library interface argument checking and error handling
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2025-03-24 05:25:11 -04:00 |
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e0322b96ec
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sync new library interface function across all interfaced derived packages
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2025-03-24 04:33:27 -04:00 |
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15cdba0bf0
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have Error::set_show_error() return the previous setting
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2025-03-24 04:13:24 -04:00 |
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3a18ca5197
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updates, recover failed tests with -DLAMMPS_BIGBIG
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2025-03-23 23:17:53 -04:00 |
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9577343429
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use a global constant for a common string buffer size
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2025-03-23 22:21:05 -04:00 |
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2b718d3b86
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add interface to lammps_set_show_error()
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2025-03-23 22:20:34 -04:00 |
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aabfef6d0b
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update packaging to conform with suggested packaging changes
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2025-03-23 22:20:02 -04:00 |
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b4e4ea1069
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we don't need lammps_throw_error. just call lmp->error->xxx
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2025-03-23 21:23:24 -04:00 |
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ccbf47c66d
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forgot exceptions in two cases
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2025-03-23 19:02:10 -04:00 |
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