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550048f458
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Merge branch 'develop' into molecule-refactor-for-json
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2025-06-12 21:21:38 -04:00 |
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37b02a27fa
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improve error messages
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2025-06-12 21:21:14 -04:00 |
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f389b6676b
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make inconsistent units an error; special case: "real" and "metal" are compatible
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2025-06-12 21:20:52 -04:00 |
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f9de296ed1
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make "coords" optional and infer natoms from "types" instead
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2025-06-12 21:19:32 -04:00 |
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a9c5d095e4
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Merge pull request #4621 from akohlmey/plugin-add-run-min-style
Add support for run and minimize style plugins and refactor plugin handling to become global
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2025-06-12 20:35:15 -04:00 |
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2d10754930
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Merge pull request #4624 from ethan-puyaubreau/cuda-preset-fix
Fix GPU architecture in CUDA preset for Kokkos
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2025-06-12 19:41:21 -04:00 |
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97b85d34f2
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Fix GPU architecture in CUDA preset for Kokkos
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2025-06-12 16:02:38 -04:00 |
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9b195d2109
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Merge branch 'develop' into molecule-refactor-for-json
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2025-06-12 14:23:32 -04:00 |
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db835d1ec5
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add false positive
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2025-06-12 14:23:25 -04:00 |
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285fffa98e
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Merge pull request #4619 from lammps/python-wrapper-doc
clarify python and variable doc pages
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2025-06-12 13:29:31 -04:00 |
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ed1d49cc16
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Merge branch 'python-wrapper-doc' of github.com:lammps/lammps into python-wrapper-doc
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2025-06-12 11:48:45 -04:00 |
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db22bdc7b9
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rewrap doc source
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2025-06-12 11:48:37 -04:00 |
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674500781f
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add minimal documentation for the JSON molecule file format
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2025-06-12 11:20:02 -04:00 |
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4097733b52
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small tweaks
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2025-06-12 11:19:42 -04:00 |
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dd30b5a258
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add tool to regularize/reformat/reindent JSON files
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2025-06-12 11:19:16 -04:00 |
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2eed658d85
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Corrected what I think is a typo
There is no way to evaluate a variable with iv_ prefix.
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2025-06-12 15:57:59 +02:00 |
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1db87d827d
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documentation updates for JSON format in general and molecule files in particular
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2025-06-12 07:49:20 -04:00 |
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766ef241d9
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update date
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2025-06-12 07:48:31 -04:00 |
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b21ce964e1
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more meaningful error message if a file is in JSON format but has a parse error
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2025-06-12 07:48:02 -04:00 |
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b15f4e5d63
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add updated example using json molecule files
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2025-06-12 00:34:01 -04:00 |
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125389bf23
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safer memory management for checking format
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2025-06-12 00:32:53 -04:00 |
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5868aa095d
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add dihedrals and impropers
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2025-06-11 23:31:37 -04:00 |
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d4be195d81
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make code more consistent by always using "item" for topology data entry
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2025-06-11 23:31:21 -04:00 |
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5e948b1450
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add support for bonds and angles
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2025-06-11 22:32:23 -04:00 |
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72533c8276
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check that dipole z-component is zero for 2d systems
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2025-06-11 22:32:06 -04:00 |
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cac7606470
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use explicit type when clearning memory
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2025-06-11 22:31:29 -04:00 |
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b0694e4e73
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add support for dipoles section
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2025-06-11 18:09:40 -04:00 |
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3d7f7af8c7
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parse charges, diameters, and masses
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2025-06-11 17:54:41 -04:00 |
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9df30404db
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try alternate initialized for Windows
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2025-06-11 17:05:05 -04:00 |
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e7cf0701a8
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add support for molecule and fragments sections
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2025-06-11 16:45:40 -04:00 |
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d3691dce98
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better checking
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2025-06-11 16:44:17 -04:00 |
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e44e2e27cc
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reuse variable
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2025-06-11 10:31:30 -04:00 |
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dad1f02716
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process "coords" and "types" sections in JSON format
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2025-06-11 10:17:32 -04:00 |
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c4e062f2d8
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Merge branch 'develop' into molecule-refactor-for-json
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2025-06-11 08:40:48 -04:00 |
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2d8ef50e49
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address output issue reported by GitHub Copilot (but properly and in both locations)
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2025-06-11 04:33:25 -04:00 |
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6ccb1b745c
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remove debug code, move to toplevel dir and document kspace style zero
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2025-06-11 04:24:35 -04:00 |
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75c341543a
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add missing comment
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2025-06-11 04:05:41 -04:00 |
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67128a00b9
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Merge branch 'kspace_zero' into plugin-add-run-min-style
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2025-06-11 04:05:32 -04:00 |
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0fd7a40d92
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update documentation for writing plugins
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2025-06-11 03:40:33 -04:00 |
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30cc2570ad
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Merge branch 'develop' into plugin-add-run-min-style
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2025-06-11 03:24:04 -04:00 |
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df08818fef
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refactor handling of plugin loading to make plugin a global property
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2025-06-11 02:52:28 -04:00 |
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464b9f4b03
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add support for loading run and min styles
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2025-06-11 00:33:44 -04:00 |
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8ae5b16d66
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use consistent markup
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2025-06-10 18:18:50 -04:00 |
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f77be0a373
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Merge branch 'python-wrapper-doc' of github.com:lammps/lammps into python-wrapper-doc
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2025-06-10 15:25:22 -06:00 |
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c8cd692bbd
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more doc page tweaks
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2025-06-10 15:25:15 -06:00 |
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319037caf6
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fix typo
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2025-06-09 20:37:30 -04:00 |
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1f57be8255
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another tweak
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2025-06-09 16:50:43 -06:00 |
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7a7ec8083f
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edits of 2 doc pages
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2025-06-09 16:38:42 -06:00 |
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2567a3d802
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Merge pull request #4581 from lammps/atom-style-var-with-python
Enable equal- and atom-style variables to invoke Python functions more directly with args
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2025-06-09 00:13:39 -04:00 |
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962f791700
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Merge pull request #4616 from jrgissing/another_reaction_count_fix
bond/react: another reaction-count bug fix
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2025-06-08 23:43:15 -04:00 |
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