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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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75907ccf91
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add support to extract eflag/vflag_atom/global as global properties
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2025-05-13 02:32:27 -04:00 |
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22cddeee78
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fix spelling in comments
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2025-05-07 16:49:43 -04:00 |
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0d7e07b9be
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export bond topology related per-atom data via library interface
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2025-05-05 06:25:22 -04:00 |
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7ec7745640
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make neighbor list settings, status, and bond/angle/dihedral/improper lists available to library interface
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2025-05-05 05:21:18 -04:00 |
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b1159dc528
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fix up to Copilot suggested code change
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2025-04-23 05:58:10 -04:00 |
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1352257cf4
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Use modern C++ code pattern to build c-style argument list
This was suggested by GitHub Copilot
Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>
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2025-04-23 05:51:53 -04:00 |
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6629ecff2d
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implement function to add request for single occasional neighbor list
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2025-04-22 21:44:45 -04:00 |
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9e9caf7d14
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dummy implementation of single neighbor list build
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2025-04-22 16:02:51 -04:00 |
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f16f65c8dc
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add missing entries
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2025-04-09 10:45:51 -04:00 |
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5086c639e2
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improve docs and use dtype as parameter name to avoid confusion with type
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2025-04-04 10:41:35 -04:00 |
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d51017c878
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Set pending version tags to 2Apr2025
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2025-04-01 21:30:53 -04:00 |
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9661d020c1
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Merge branch 'develop' into collected-small-fixes
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2025-03-26 20:10:20 -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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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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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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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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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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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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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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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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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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030ad0d5af
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set version string to 4Feb2025
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2025-01-30 17:22:28 -05:00 |
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a242511ce7
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avoid segfaults
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2025-01-27 11:16:27 -05:00 |
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3a986fb50d
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Merge remote-tracking branch 'github/develop' into python_computes
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2025-01-27 11:15:42 -05:00 |
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e4dbfee498
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replace fmt::print() with utils::print()
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2025-01-23 00:11:31 -05:00 |
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2c82ce8142
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library: update new function signatures to use void* instead of bigint
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2025-01-19 16:06:33 -07:00 |
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e682f3d3e5
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work on docs
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2025-01-14 01:19:25 -05:00 |
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783d21c19b
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these functions do not create errors or throw exceptions
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2025-01-14 00:55:48 -05:00 |
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a50343077d
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Merge remote-tracking branch 'github/develop' into python_computes
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2025-01-14 00:53:19 -05:00 |
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663f812799
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fix inconsistent backquotes
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2025-01-13 19:05:04 -05:00 |
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1d1320f648
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Merge remote-tracking branch 'origin/develop' into python_computes
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2025-01-13 10:51:33 -07:00 |
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83a73ba0b9
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library: add API for compute clearstep and addstep
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2025-01-13 10:51:19 -07:00 |
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0aadc4cf46
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use mutex to avoid race condition when accessing thermo data during run
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2025-01-12 23:27:17 -05:00 |
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85dec585a6
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add tests for lammps_eval() and its python counterpart
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2025-01-12 14:49:07 -05:00 |
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dce1231052
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add a lammps_eval() function to the C library interface and all derived wrappers
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2025-01-12 00:39:18 -05:00 |
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fb33541961
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use command-line consistently where applicable and drop "line" where not
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2024-12-27 04:03:41 -05:00 |
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861b1fb16f
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small doxygen updates
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2024-12-14 21:40:47 -05:00 |
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c50a8d83d1
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New release date 19 November 2024
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2024-11-19 02:13:54 -05:00 |
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2ac0d065a7
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step version strings for next release
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2024-11-19 02:05:49 -05:00 |
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e68851edae
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fix cut-n-modify issue
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2024-09-23 14:54:54 -04:00 |
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5e15eb6949
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add lammps_expand() method and make available in python
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2024-09-20 00:17:06 -04:00 |
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9d9e591b54
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first try at implementing lammps_extract_atom_size()
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2024-08-30 22:50:42 -04:00 |
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a2138b79d6
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Merge branch 'develop' into next_release
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2024-08-28 22:12:31 -04:00 |
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