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bafe7c91fa
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switch to using config.yaml with 4 procs for testing
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2024-09-06 08:29:55 -05:00 |
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f179f2a80d
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update a few reference data files for current LAMMPS
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2024-09-06 07:32:19 -04:00 |
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513fc95f81
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update msi2lmp manpage
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2024-09-06 07:30:50 -04:00 |
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93de00f649
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move kspace style definition after reading the data file to comply with needs of recent LAMMPS versions
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2024-09-06 07:25:52 -04:00 |
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683643c248
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sort lists of bonds, angles, dihedrals and impropers by atom IDs before comparing
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2024-09-06 07:25:01 -04:00 |
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4554c0367b
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use memcpy() instead of strncpy() to avoid issues with adding a terminal zero and array boundaries
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2024-09-06 07:24:07 -04:00 |
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3e2f929f31
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must call Error::all() from all MPI ranks.
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2024-09-05 23:22:04 -04:00 |
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360fdabc19
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small clarification
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2024-09-05 23:05:25 -04:00 |
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d67e0e6a41
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consolidate spelling
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2024-09-05 21:47:35 -04:00 |
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03631aab00
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whitespace and spelling fixes
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2024-09-05 21:46:32 -04:00 |
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95cb7d7dd8
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Merge branch 'develop' into quick-regression
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2024-09-05 17:23:52 -04:00 |
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3357889d57
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install MPI
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2024-09-05 17:21:42 -04:00 |
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5881a60f50
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Revert change to fix shake that is no longer needed
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2024-09-05 14:42:51 -06:00 |
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688cff71e6
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print out more info for failed tests if verbose is True, indent output
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2024-09-05 11:22:00 -05:00 |
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dfd0772aff
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list the failed tests (including crashed, with error, or numerical checks) into a separate file
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2024-09-05 10:38:32 -05:00 |
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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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79dc5ee130
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Merge branch 'python-lint' into collected-small-changes
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2024-09-05 04:04:52 -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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e3ced6d26f
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docs
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2024-09-04 23:44:44 -05:00 |
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29cd430da6
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no longer need the warnings module since the deprecated functions were removed
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2024-09-04 23:09:10 -04:00 |
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4ed5dfe88d
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reported the total wall time of each run in the progress.yaml file
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2024-09-04 15:32:20 -05:00 |
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ab10f2d723
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Update fix_efield.cpp
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2024-09-04 16:12:23 -04:00 |
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49d2a4026d
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Update fix_efield.h
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2024-09-04 16:11:17 -04:00 |
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18514f404f
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docs: mentiond build options for NVPL FFT
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2024-09-04 12:00:31 -06:00 |
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37e6f3ef21
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kspace: add NVPL FFT support
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2024-09-04 12:00:31 -06:00 |
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9e8a1f4734
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Remove comment
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2024-09-04 11:15:59 -06:00 |
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26af8878c9
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More general fix
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2024-09-04 11:13:35 -06:00 |
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7a1dd6e82e
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Merge branch 'develop' of github.com:lammps/lammps into aurora_updates
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2024-09-04 11:08:12 -06:00 |
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7d93460717
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add commented example for implementing a command style
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2024-09-04 08:23:29 -04:00 |
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311cac0348
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Add document describing how to implement a new command style
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2024-09-04 05:47:59 -04:00 |
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ec98481d01
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move check for libcurl to EXTRA-COMMAND.cmake package CMake module
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2024-09-04 04:22:49 -04:00 |
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597c53756e
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update plumed library to version 2.9.2
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2024-09-03 22:33:39 -04:00 |
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e240619b94
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update pace plugin loader to include the two additional styles added
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2024-09-03 22:30:32 -04:00 |
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4aefb894bb
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remove comments
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2024-09-03 15:56:16 -05:00 |
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9243959ca4
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Merge pull request #4304 from akohlmey/collected-small-changes
Add lammps_extract_atom_size() call to library interface and equivalent to python and fortran modules
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2024-09-03 16:43:37 -04:00 |
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42b6c0f62c
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enable cmake support
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2024-09-03 20:10:29 +00:00 |
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2f7a7d1edb
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forgot shake header
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2024-09-03 20:07:53 +00:00 |
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731847b4dc
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report proper style name in error messages
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2024-09-02 21:21:14 -04:00 |
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7c80b00f23
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small corrections in the DIFFRACTION package, mostly cosmetic
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2024-09-02 06:26:27 -04:00 |
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27d5ad1714
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convert string to int
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2024-09-01 08:49:13 -04:00 |
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a9573551a7
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run 100 quick test inputs at the most
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2024-09-01 08:43:16 -04:00 |
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14dc326160
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fix typo
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2024-09-01 08:36:50 -04:00 |
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6aa6ed86be
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Curb number of (randomly) selected tests for quick regression run
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2024-09-01 08:33:12 -04:00 |
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da98d30cf7
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update README
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2024-09-01 08:31:52 -04:00 |
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1b5413189d
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Add more details to documentation of GitHub CLI "gh"
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2024-09-01 08:15:58 -04:00 |
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a143e0a183
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small corrections
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2024-09-01 08:15:26 -04:00 |
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f6f7122041
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Merge branch 'doc-modified' into collected-small-changes
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2024-09-01 08:09:45 -04:00 |
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93d11c376d
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Fix small typo and errors, unifiy example inputs
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2024-09-01 15:48:34 +08:00 |
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aa901b205d
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only run quick regression if there are actual input files to process
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2024-09-01 00:59:15 -04:00 |
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d3d9094ad0
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update settings when the actions will be triggered automatically
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2024-09-01 00:44:23 -04:00 |
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