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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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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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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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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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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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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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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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3d5430bfe4
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Merge branch 'develop' into errors-more-cleanup
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2025-03-23 16:01:00 -04:00 |
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88cecbd11d
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alternate implementation of jump to top by @rbberger
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2025-03-22 18:54:49 -04:00 |
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c65c8819e3
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cosmetic changes and re-wrap paragraphs
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2025-03-22 16:06:17 -04:00 |
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f4b92a23ae
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small clarification cherry-picked from PR #4502
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2025-03-22 15:47:52 -04:00 |
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6f24e1edd5
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remove leftover pieces of obsolete warning
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2025-03-22 15:42:51 -04:00 |
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12cc12b4f4
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Typos and alternate wording suggestions
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2025-03-22 12:57:28 -06:00 |
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cb5e45ff1f
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small tweaks
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2025-03-22 11:24:53 -04:00 |
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8a0900f0ab
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revert broken change to print angstrom character
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2025-03-22 11:20:37 -04:00 |
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9d0c25fbab
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improve wording
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2025-03-22 11:15:26 -04:00 |
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c289ad9471
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forgot to include upward arrow image
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2025-03-22 06:08:48 -04:00 |
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725b34a70a
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add snapshot images to show the initial and final geometry and box
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2025-03-22 06:08:16 -04:00 |
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410d3e84b0
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add a Howto demonstrating how to convert a bulk molecular system to a slab
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2025-03-22 04:41:34 -04:00 |
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1b58a4695b
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add explanations for "before/after simulation box is defined" errors
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2025-03-21 20:30:47 -04:00 |
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649fd86e11
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add errorurl(11) with explanation to "Energy/Stess was not tallied by pair style"
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2025-03-21 19:57:57 -04:00 |
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3834169c92
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first attempt to implement a "jump to top" anchor in the sidebar
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2025-03-21 19:30:28 -04:00 |
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2e98ae9de9
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Improve qtpie/reaxff docs and add qeqr/reaxff docs
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2025-03-20 13:19:50 +00:00 |
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ca575e395e
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fix spelling and duplicate references issues
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2025-03-19 20:39:06 -04:00 |
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04bb57f8e2
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update a bunch more error messages
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2025-03-19 17:17:47 -04:00 |
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37248a011e
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deleted trailing whitespace in the Howto_moltemplate.rst file (for PR #4508)
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2025-03-19 15:30:06 -04:00 |
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63b8e86a4b
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tried to minimize the differences between my version and the existing version
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2025-03-19 13:58:46 -04:00 |
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6700a3bed1
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Fixed the Moltemplate HowTo docs. (I also added a very simple polymer example.) This needed to be done because the file names and @atom types in the old version of this HowTo are no longer accurate. OPLSAA has changed. Now this HowTo is compatible with the latest version of OPLSAA. More importantly, after this update, the HowTo documentation should never need to be updated again because OPLSAA force field files are named according to the OPLSAA version/date. For example, the "oplsaa.lt" file has been renamed to "oplsaa2024.lt". Future OPLSAA updates will go in other files with different names. So the @atom types in this HowTo example should never need to be updated in the future, regardless what happens with OPLSAA.
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2025-03-19 13:36:09 -04:00 |
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db8abdb592
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Update macOS info
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2025-03-19 13:57:49 +01:00 |
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