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56f839f2e1
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replace custom nint() function with C++11's std::lround()
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2025-06-23 22:49:06 -04:00 |
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a7b7be26dc
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improve errors
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2025-06-23 22:42:48 -04:00 |
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50ba0e577e
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cast to double before printing
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2025-06-23 22:37:27 -04:00 |
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727c0b251a
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Clarifying exception in fix deform doc
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2025-06-23 20:35:53 -06:00 |
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b94c41c05a
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Fixing some static code analysis issues in RHEO
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2025-06-23 20:35:36 -06:00 |
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e9a578a212
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t status
Merge branch 'develop' into rheo
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2025-06-23 19:50:29 -06:00 |
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750e663be8
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try to suppress false positive from static code analysis (natom is always > 0)
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2025-06-23 19:21:00 -04:00 |
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8305c97b69
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address some issues flagged by static code analysis
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2025-06-23 19:20:32 -04:00 |
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8cf24edc21
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improve error messages and suppress static code analysis warnings
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2025-06-23 19:20:00 -04:00 |
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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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bfa19f678d
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future-proof iarray() and darray() conversions and document them
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2025-06-23 16:29:12 -04:00 |
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8401b6aee8
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use utils::inumeric() instead of utils::numeric() for integers
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2025-06-23 06:57:51 -04:00 |
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9d6758f269
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merge two if statements with the same condition following each other
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2025-06-23 06:43:59 -04:00 |
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70d36b1b4c
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when finalizing from the fortran module we should also free the external fix storage
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2025-06-22 21:48:57 -04:00 |
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4a9fa1ba87
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restore compilation without -DNDEBUG
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2025-06-22 18:40:58 -04:00 |
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b3c403f464
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run KOKKOS force style unit tests with serial when OpenMP is not available
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2025-06-22 18:29:45 -04:00 |
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12dcaa2d03
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eliminate compiler warnings
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2025-06-22 18:12:20 -04:00 |
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1e6eeda958
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remove dead code and address warnings from static code analysis
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2025-06-22 17:49:47 -04:00 |
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c6478e245a
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fix up emitterutils source file in bundled yaml-cpp in ML-PACE for GCC 15+
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2025-06-22 17:22:41 -04:00 |
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cfe87f928d
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update email address
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2025-06-22 16:36:50 -04:00 |
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469846e73c
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correct broken doc line
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2025-06-22 07:22:36 -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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679806206d
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detect header keywords and section titles from data files and print suitable error
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2025-06-21 17:59:54 -04:00 |
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c118af34e0
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small doc update
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2025-06-21 17:58:49 -04:00 |
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46fc4b21a5
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make fix deposit and fix pour compatible with body particles from molecule templates
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2025-06-21 17:17:39 -04:00 |
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2b3af7b371
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silence compiler warnings
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2025-06-21 17:05:36 -04:00 |
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aecc85e3d5
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avoid out-of-bounds memory access when registering fix external callbacks
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2025-06-21 16:42:39 -04:00 |
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e3b1d27e0a
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whitespace
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2025-06-21 14:34:01 -04:00 |
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06d47f7279
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didn't count if atom-id was used
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2025-06-21 14:32:18 -04:00 |
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fc9efa1586
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update documentation for the recently added sections in JSON format molecule files
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2025-06-21 13:48:11 -04:00 |
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0310959053
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use consistent formatting of error messages and comments
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2025-06-21 12:59:40 -04:00 |
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9360038013
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implement the processing for special bonds in JSON
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2025-06-21 12:59:15 -04:00 |
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0caaca8a05
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honor atom-ids in Special Bonds section
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2025-06-21 12:36:31 -04:00 |
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9d38652033
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consistently quote JSON fields with double quotes
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2025-06-21 12:34:17 -04:00 |
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c08ee92801
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correctly honor atom-id in Special Bond Counts section
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2025-06-20 23:05:58 -04:00 |
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95fb6c75d2
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support special:counts section for JSON data, only special:bonds missing
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2025-06-20 23:05:38 -04:00 |
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67582ebf14
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some error hint updates based on recent discussions on MatSci.org
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2025-06-20 17:45:37 -04:00 |
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8dff25296b
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restore pylammps.py
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2025-06-20 14:42:52 -04:00 |
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b036c911e7
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fix copy-n-paste bug
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2025-06-20 14:23:22 -04:00 |
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6f72a56b4c
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stricter matching of header items and skip comments right away
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2025-06-20 14:12:25 -04:00 |
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fb088cdc57
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require .json extension for JSON format molecule files
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2025-06-20 14:12:00 -04:00 |
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c98ebb669e
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trigger warning on the correct fix style name
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2025-06-20 10:08:14 -04:00 |
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bb0bd289b7
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update unit tests
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2025-06-20 08:38:09 -04:00 |
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b909a782b6
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revert double adding of body info in create_atoms
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2025-06-20 08:07:17 -04:00 |
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6fff591c0d
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more checks
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2025-06-20 07:51:58 -04:00 |
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c6057f3780
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support creating body particles from molecule templates in create_atoms
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2025-06-20 07:31:58 -04:00 |
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765b3ad487
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need fewer checks with JSON data
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2025-06-20 07:30:59 -04:00 |
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9615cb466c
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support processing "bodies" sections from JSON data
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2025-06-20 07:30:43 -04:00 |
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500373d72b
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correct error message
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2025-06-20 07:24:35 -04:00 |
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25fecf7b7d
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update format
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2025-06-20 07:24:21 -04:00 |
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