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f128abe002
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improve OPLS description
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2024-10-18 21:51:43 -04:00 |
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2074b0c400
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add check to allow only valid swaps between hybrid sub-styles and document it
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2024-10-18 21:49:55 -04:00 |
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73eb7de7aa
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cmake: voro target to upstream name
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2024-10-18 09:26:23 -06:00 |
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86e18b8a24
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fix copy-n-modify issue
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2024-10-16 10:23:16 -04:00 |
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2ce934fdb9
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added section on OPLS-AA taken from https://matsci.org/t/issues-with-opls-force-field-for-ethylene-glycol-simulation/58296/11
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2024-10-16 10:05:26 -04:00 |
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d5c5e164e1
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Merge branch 'develop' into cmake-cpp-std-deprecation
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2024-10-15 17:40:59 -04:00 |
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74e449605a
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add warning to PyLammps that it will be removed soon
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2024-10-15 14:48:30 -04:00 |
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6c31dbf86f
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add more packages to the build
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2024-10-15 13:38:02 -05:00 |
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8503cac2ce
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update README to explain how to set nprocs in the config file
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2024-10-14 23:44:02 -05:00 |
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6e32470cfa
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distinguish the error tests vs failed tests
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2024-10-14 23:27:06 -05:00 |
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9abfe38120
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Merge branch 'develop' into collected-small-changes
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2024-10-14 22:54:22 -04:00 |
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59bbc5bcc1
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Merge pull request #4356 from evoyiatzis/patch-1
add extract() function to few angle and bond styles
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2024-10-14 19:25:29 -04:00 |
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a354ad8d64
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add pair back to the matrix entries
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2024-10-14 17:20:04 -05:00 |
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c533ca0af1
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handle the cases where num steps do not match with the reference log files
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2024-10-14 16:05:21 -05:00 |
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b9e4c6e1e7
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re-enable matrix tests
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2024-10-14 14:55:26 -05:00 |
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eadb2f2eb1
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fix the workflow file for not turning on quick
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2024-10-14 11:23:08 -05:00 |
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b0f2484441
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fix logic bug with allowing quick_max to run without requiring quick to be True
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2024-10-14 10:45:53 -05:00 |
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3e7642bc8c
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fix artifact names, allow to run quick test with a given input list
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2024-10-14 09:43:08 -05:00 |
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38500c647b
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move cursor to end of log buffer before inserting new text
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2024-10-14 09:41:45 -04:00 |
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db3416c4b3
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Apply corrections from code review by @simongravelle
Co-authored-by: Simon Gravelle <simon.gravelle@live.fr>
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2024-10-14 08:19:53 -04:00 |
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6478cd98e9
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add extract() function to angle_mesocnt.cpp
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2024-10-14 11:30:20 +02:00 |
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1a6544a04c
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add extract() function to angle_mesocnt.h
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2024-10-14 11:29:47 +02:00 |
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74af88bafd
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unit test for extract() in angle-amoeba.yaml
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2024-10-14 09:43:07 +02:00 |
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0c61cb02cc
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add extract() function to angle_amoeba.cpp
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2024-10-14 09:42:04 +02:00 |
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292ca89cb0
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add extract() function to angle_amoeba.h
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2024-10-14 09:41:23 +02:00 |
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383ae086e5
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skip in.icos due to the minimize command
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2024-10-13 22:54:54 -05:00 |
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e9022af338
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another reaction map validity check
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2024-10-13 23:10:31 -04:00 |
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1e63f031f0
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remove empirical filter to remove outliers from corrupted data
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2024-10-13 22:52:40 -04:00 |
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579ce56cd7
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consistent 'nofix' options for write_data
'fix bond/react' writes some extra sections that parsers don't always know how to handle
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2024-10-13 22:18:49 -04:00 |
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1c9daad657
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change tutorial download URL to tutorial website
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2024-10-13 21:57:17 -04:00 |
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f7291713f5
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error out when fix nve is used with additional arguments
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2024-10-13 19:34:56 -04:00 |
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8156e56617
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be more paranoid about Sphinx updates breaking extensions we use
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2024-10-13 19:31:40 -04:00 |
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c15c4d23bb
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fix spelling/syntax issues
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2024-10-13 19:30:30 -04:00 |
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eafef460e2
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silence compiler warning
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2024-10-13 19:24:35 -04:00 |
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b3b9d032fa
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cleanup, clarification and re-wrap of doc file sections
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2024-10-13 18:56:41 -04:00 |
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03d10e6bbc
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correct documentation to add "inputs local" to compute reduce commands on local data
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2024-10-13 18:56:07 -04:00 |
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4773b3e7e4
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fix indentation in the config files
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2024-10-13 15:48:29 -05:00 |
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0d894c33c4
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adjust the workflow files and config file
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2024-10-13 11:52:10 -05:00 |
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5bec534faf
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Merge pull request #3 from Bibobu/dependabot/github_actions/actions/setup-python-5
Bump actions/setup-python from 4 to 5
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2024-10-13 17:48:10 +02:00 |
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598035d577
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Merge pull request #4 from Bibobu/dependabot/github_actions/github/codeql-action-3
Bump github/codeql-action from 2 to 3
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2024-10-13 17:47:49 +02:00 |
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35b0d4a921
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Merge pull request #5 from Bibobu/dependabot/github_actions/actions/cache-4
Bump actions/cache from 3 to 4
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2024-10-13 17:47:22 +02:00 |
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c735dc7d53
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skip in.min.box, ensure that input lists only contain unique entries
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2024-10-13 08:21:00 -05:00 |
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3e64966800
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filter out examples/fire
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2024-10-12 23:53:35 -05:00 |
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0ae0afbae9
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Merge branch 'develop' into cmake-cpp-std-deprecation
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2024-10-12 20:11:28 -04:00 |
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f8a8783044
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Merge branch 'develop' into alphataubio-kokkos-fixes
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2024-10-12 20:09:59 -04:00 |
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f8db5ce2ea
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Merge pull request #4349 from akohlmey/collected-small-changes
Collected small changes and fixes
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2024-10-12 20:07:33 -04:00 |
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1ac351c84e
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unit test for extract() in angle-cross.yaml
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2024-10-12 15:19:08 +02:00 |
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7cc5f1923d
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add extract() function to angle_cross.cpp
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2024-10-12 15:17:07 +02:00 |
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02d74417c1
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add extract() function to angle_cross.h
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2024-10-12 15:16:34 +02:00 |
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29e6ca0044
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filter out input scripts for testing, remove concurrent (matrix) testing
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2024-10-11 16:18:33 -05:00 |
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