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249c6d6de9
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add emacs local variable tweaks and add some missing docstrings
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2025-06-23 16:51:33 -04:00 |
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9b382dac41
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apply more pylint recommendations
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2025-06-21 23:22:34 -04:00 |
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8c0894fa84
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fix issues causing failed tests
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2025-06-18 07:49:15 -04:00 |
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004816a4ba
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update tests for changed argument names
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2025-06-18 07:09:03 -04:00 |
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3f6dfa27bd
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apply pylint and refactor accordingly
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2025-06-18 06:51:17 -04:00 |
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90df96b16f
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fix bugs detected by GitHub Copilot
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2025-06-14 17:33:06 -04:00 |
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2d5f02a398
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add lammps_add_molecule API to the C-library interface and python/fortran module
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2025-06-14 12:46:36 -04:00 |
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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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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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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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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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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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89abf65751
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python: remove unused import in core.py
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2025-02-15 00:36:06 -07:00 |
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314d0a0e61
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only support Python version 3.6 or later. Update and correct docs and README
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2025-02-08 05:54:26 -05:00 |
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c10219da9e
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Merge pull request #4451 from akohlmey/next_release
Step version strings for next feature release
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2025-02-04 13:31:31 -05:00 |
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a01ac8c907
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use byref() instead of pointer() to pass pointers to ctypes objects to C
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2025-02-03 22:18:17 -05:00 |
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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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48893236ec
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Merge pull request #4380 from rbberger/python_computes
Python and library API changes for computes
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2025-01-30 14:21:25 -05:00 |
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0fde98cfbc
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use POINTER() captitalization consistently
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2025-01-27 11:17:04 -05:00 |
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21bbd69b3c
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remove dead code
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2025-01-21 22:41:12 -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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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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be048fc636
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cosmetic changes
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2025-01-13 16:01:18 -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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686326a999
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Merge remote-tracking branch 'github/develop' into collected-small-changes
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2025-01-13 01:05:48 -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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24a4ff78b6
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python: update examples and docs
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2024-12-12 23:27:07 -07:00 |
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3905cfd0a6
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avoid memory leak
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2024-09-20 00:58:40 -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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04ff7b4736
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add missing import
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2024-09-05 04:18:23 -04:00 |
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274f86b142
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Merge branch 'develop' into python-lint
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2024-09-05 04:03:06 -04:00 |
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0cdf8f2658
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swap rows/cols for less confusion
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2024-08-30 23:16:37 -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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fa373eb685
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update pending version tags with planned release date
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2024-08-25 16:39:13 -04:00 |
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3321477c7f
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misc doc fixes to python section
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2024-08-13 16:30:33 -06:00 |
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f197ce3165
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expose new introspection to library interfaces for consistency
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2024-08-07 10:37:20 -04:00 |
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252c8483c3
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make LAMMPS python module compatible with mpi4py 4.x.x
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2024-08-01 03:45:45 -04:00 |
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732786d178
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use preferred comparison method
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2024-07-24 08:57:47 -04:00 |
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8d4a80729a
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don't overwrite string type argument variables with their encoded version
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2024-07-16 19:01:06 -04:00 |
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3b853adaac
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add lammps_extract_pair_dimension and lammps_extract_pair to library interface
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2024-07-16 01:38:21 -04:00 |
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19a8313578
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switch proc_grid to procgrid with backward compatibility for PyLammps
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2024-06-18 21:13:14 -04:00 |
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514039ed62
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library: add comm->procgrid to extract_global
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2024-06-14 08:10:24 -06:00 |
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fdbaf6feff
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spelling fix and update false positives
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2024-05-25 00:22:38 -04:00 |
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9f0816c3ba
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add support for lammps_map_atom() in python module
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2024-05-24 23:50:11 -04:00 |
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0ec86181f2
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add support for 'sametag' array
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2024-05-24 23:49:25 -04:00 |
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30704d095d
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support that cmdargs is used multiple times and may be bytearrays directly
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2024-05-20 16:00:19 -04:00 |
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38874c5aaa
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make more consistent
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2024-04-18 00:27:38 -04:00 |
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6683976ce0
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use explicit imports instead of wildcards
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2024-04-17 04:45:16 -04:00 |
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