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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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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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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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678e90f669
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make spellchecker happy
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2025-03-25 14:55:30 -04:00 |
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2ea5cf1206
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Merge remote-tracking branch 'github/develop' into collected-small-fixes
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2025-03-25 14:16:04 -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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bdf1b541b1
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Merge branch 'mac' of https://github.com/fxcoudert/lammps into collected-small-fixes
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2025-03-25 11:38:54 -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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3872fa16d4
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small update to internal command documentation
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2025-03-25 04:37:15 -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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3ed03c4044
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add post_constructor() method to computes for symmetry with fixes
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2025-03-24 22:59:36 -04:00 |
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15026cfa56
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cosmetic
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2025-03-24 22:59:05 -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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e79fcfb4ef
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implement improved version of go-to-top button with javascript requiring only one click
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2025-03-24 00:14:50 -04:00 |
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a64863caa6
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fix sphinx directive error in embedded docs
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2025-03-23 16:37:20 -04:00 |
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824b1b0b66
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relax epsilon to pass tests on macos-arm64
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2025-03-23 16:36:16 -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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adaa313990
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Merge pull request #4502 from akohlmey/collected-small-fixes
Collected small changes and fixes
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2025-03-23 15:59:38 -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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3ab91e4e1a
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fix up uses of errorurl(21)
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2025-03-20 23:12:21 -04:00 |
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c037ec07a2
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make utils::errorurl() point to generic page with error code 0
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2025-03-20 22:45:41 -04:00 |
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e9bc334a14
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add some more missing errorurl() calls and error pointers
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2025-03-20 22:45:01 -04:00 |
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3b61bcf890
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more error reporting updates
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2025-03-20 12:31:08 -04:00 |
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e4c96459e5
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flag some more compatible time and out-of-bounds errors with errorurl()s
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2025-03-20 06:16:59 -04:00 |
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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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643afe6eff
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fix segfault issue for optional arguments
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2025-03-19 20:28:42 -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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