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91b98484ad
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modernize and simplify
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2022-08-11 03:45:36 -04:00 |
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aab62d5ed9
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add get_dump_list() function
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2022-08-11 03:14:59 -04:00 |
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c574ed51b5
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modernize and simplify
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2022-08-11 03:04:58 -04:00 |
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9bd45e70da
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simplify and modernize
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2022-08-11 03:00:37 -04:00 |
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e8e6beed50
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find dump is no longer used
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2022-08-11 01:52:42 -04:00 |
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76123d3347
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change hyper command to use get_dump_by_id() instead of find_dump()
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2022-08-11 01:52:27 -04:00 |
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af5eacfe8c
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Merge branch 'lammps:develop' into mliappy_unified
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2022-08-10 21:58:37 -06:00 |
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631f33feb5
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remove redundant calls
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2022-08-10 06:57:59 -04:00 |
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5c589dbe20
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add -nonbuf / -nb command line flag to disable buffering for screen and logfile
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2022-08-09 15:52:47 -04:00 |
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ba7507c9e5
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small tweaks
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2022-08-09 14:47:58 -04:00 |
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247a2b12b3
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use utils::inumeric() instead of atoi() (not for parsing environment variables yet)
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2022-08-09 14:30:44 -04:00 |
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3178f05bbf
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Merge branch 'develop' into collected-small-changes
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2022-08-09 14:25:53 -04:00 |
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6873ebb17a
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LAMMPS code clinic 2022 project 2: Replacing find_compute with get_compute_by_id where possible.
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2022-08-09 14:01:49 -04:00 |
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d5170a1703
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one more env var for local rank
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2022-08-09 17:35:22 +00:00 |
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eb4ce25f03
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finish rolling back multiple maps feature
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2022-08-09 11:32:29 -04:00 |
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d0ac9426e5
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added proper neighbor list cutoff support and segment-segment flag to pair_styles
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2022-08-09 14:08:55 +02:00 |
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363b80f85c
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begin unfeaturing multiple label maps feature
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2022-08-09 01:01:31 -04:00 |
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8c8084a027
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also remove error list from header file!
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2022-08-08 23:23:08 -04:00 |
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4703431768
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fix merge commit take3
and actually test it
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2022-08-08 23:18:54 -04:00 |
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c005a3d30d
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fix merge take2
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2022-08-08 17:58:58 -04:00 |
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8ac7aac620
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fix merge commit
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2022-08-08 17:40:28 -04:00 |
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899fa8166a
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Initial modifications LAMMPS code clinic 2022
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2022-08-08 17:31:42 -04:00 |
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f9717049b1
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Merge branch 'develop' into type-labels
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2022-08-08 17:16:50 -04:00 |
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7e0cad7d9e
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import fix from upstream
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2022-08-08 15:40:19 -04:00 |
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f7b0cb3bd4
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AMOEBA induce bugfixes
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2022-08-08 15:31:45 -04:00 |
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92dc854ed4
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workaround for IBM's XLClang compiler
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2022-08-08 15:27:52 -04:00 |
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fb2dd26d45
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Merge pull request #3383 from hammondkd/doc-fixes
Documentation fixes
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2022-08-08 14:51:38 -04:00 |
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4ac74a4153
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add is_os() special function to the variable command
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2022-08-06 21:44:03 -04:00 |
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b465d3c86f
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silence compiler warnings about unused variables
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2022-08-06 19:59:37 -04:00 |
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322dc9a4de
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incorporate bugfixes and some suggestions from PR #3314
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2022-08-06 17:43:40 -04:00 |
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ba50889ad5
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friction now acting only along segments
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2022-08-06 12:14:16 +01:00 |
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485b3e7885
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Resolve conflicts with devel branch
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2022-08-05 23:30:41 -05:00 |
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5734cce9d8
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Updates documentation files to make them more consistent and some typo fixes (round 1)
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2022-08-05 23:03:09 -05:00 |
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99582c0f28
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Merge pull request #3381 from akohlmey/update-fmtlib
Update embedded fmtlib code to version 9.0.0
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2022-08-05 19:51:51 -04:00 |
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e502b9b4fe
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Merge branch 'update-fmtlib' into shake-with-minimize
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2022-08-05 18:14:00 -04:00 |
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dce72e7007
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Merge branch 'develop' into shake-with-minimize
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2022-08-05 18:13:22 -04:00 |
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caf21d09b4
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disallow using fix shake/rattle with KOKKOS during minimization (for now)
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2022-08-05 18:12:29 -04:00 |
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691004509a
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standarize use of static methods with MDI, also plugin args
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2022-08-05 16:05:36 -06:00 |
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b5c69e520d
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Merge pull request #3382 from akohlmey/coverity-fixes
Small updates and bugfixes from static code analysis
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2022-08-05 17:55:13 -04:00 |
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5b24e3aa3c
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Merge pull request #3379 from akohlmey/fix_store_global_peratom
Split internal fix STORE command into fix STORE/GLOBAL and fix STORE/PERATOM
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2022-08-05 17:22:48 -04:00 |
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1e099de59c
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fix initialization typo
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2022-08-05 16:38:35 -04:00 |
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7f46b54b79
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make "verbose" a proper compile time flag and rename to VERBOSE
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2022-08-05 07:45:32 -04:00 |
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4f98e02ae7
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avoid division by zero
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2022-08-05 07:21:47 -04:00 |
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62cfde2ed2
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energy is not an array
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2022-08-05 07:21:35 -04:00 |
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3755ec7e35
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fix typo
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2022-08-05 07:21:11 -04:00 |
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ca1d646b25
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offset is not used (by construction of the potential)
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2022-08-05 07:20:44 -04:00 |
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18f0a89c85
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changed friction model to sigmoid
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2022-08-05 10:50:43 +01:00 |
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f448fd4191
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ensure liftime of temporary storage
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2022-08-05 04:27:58 -04:00 |
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7ebd65ddb7
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must catch exceptions inside destructors
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2022-08-05 04:27:49 -04:00 |
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968cde7f41
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protect against failed lookup of 4th atom
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2022-08-05 04:23:06 -04:00 |
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