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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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d850d93dad
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Make Pytorch optional
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2025-03-25 13:01:56 -06:00 |
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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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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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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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32e4a0d36b
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Merge branch 'develop' into lammps-kokkos-mliap-comms
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2025-03-25 18:44:52 +01:00 |
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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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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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3efddff01a
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Changed use of varient on LHS
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2025-03-25 09:59:41 +01:00 |
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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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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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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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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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6fca985d5d
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add method that allows suppressing printing error messages immediately
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2025-03-23 19:01:25 -04:00 |
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a26ea958c6
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throw suitable exception when trying to extract unknown or incompatible compute or fix data
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2025-03-23 18:07:08 -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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