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81bfcb80e7
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add missing prototype
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2025-06-14 11:15:05 -04:00 |
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df1d70bf99
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move up re-initialization one level to avoid uninitialized access
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2025-06-14 09:05:29 -04:00 |
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ced0d350f0
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handling parsing exceptions and check for error creating a backup
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2025-06-14 09:02:00 -04:00 |
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4b32e58f90
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make sure that all molecule members are initialized
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2025-06-14 08:48:25 -04:00 |
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1475111f7f
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use different ccache storage keys for gcc and clang
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2025-06-14 06:10:47 -04:00 |
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848ef74459
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download sphinx_toolbox extension and enable "collaps" directive
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2025-06-14 06:04:54 -04:00 |
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5013b80434
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Merge remote-tracking branch 'github/develop' into collected-small-changes
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2025-06-14 05:20:05 -04:00 |
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08d2856558
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Merge pull request #4627 from Saric-Group/bugfix/bond-react-peratom-mass
Fix segfault when masses are missing in post-reaction template in per-atom systems
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2025-06-14 05:18:47 -04:00 |
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2c9dac5505
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Merge branch 'develop' into bugfix/bond-react-peratom-mass
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2025-06-13 16:39:44 +02:00 |
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3a628ce4b1
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simplify by returning new variable index in creator function and avoid calling finder
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2025-06-13 04:37:09 -04:00 |
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c5920eeb8d
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stop installing components from the downloaded pace library
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2025-06-13 03:30:33 -04:00 |
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5b8c505c2d
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only strip debug info
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2025-06-13 02:19:01 -04:00 |
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c79a1a6bed
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flag as development version
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2025-06-13 02:18:35 -04:00 |
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0d2f47ddd4
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Merge pull request #4613 from akohlmey/next_release
Set version date for next feature release
patch_12Jun2025
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2025-06-13 02:08:04 -04:00 |
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336bb4622d
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add a few missing version tags
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2025-06-13 00:08:05 -04:00 |
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380ad17cf3
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Merge branch 'develop' into next_release
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2025-06-13 00:01:50 -04:00 |
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949bac6b4a
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Merge pull request #4614 from akohlmey/collected-small-fixes
Collected small changes and fixes
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2025-06-12 23:59:06 -04:00 |
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66684deb9f
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Merge pull request #4600 from akohlmey/molecule-refactor-for-json
Refactor Molecule class to add support for JSON format molecule files
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2025-06-12 22:22:39 -04:00 |
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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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349def92d2
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remove superfluous test
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2025-06-12 11:26:08 -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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