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ba4cbf7055
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Bump actions/setup-python from 2 to 4
Bumps [actions/setup-python](https://github.com/actions/setup-python) from 2 to 4.
- [Release notes](https://github.com/actions/setup-python/releases)
- [Commits](https://github.com/actions/setup-python/compare/v2...v4)
---
updated-dependencies:
- dependency-name: actions/setup-python
dependency-type: direct:production
update-type: version-update:semver-major
...
Signed-off-by: dependabot[bot] <support@github.com>
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2022-06-16 19:41:20 +00:00 |
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f75115d801
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Merge pull request #3301 from turrisxyz/Dependabot-GitHub-Actions
Included githubactions in the dependabot config
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2022-06-16 15:40:59 -04:00 |
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0a5d921f3f
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update affiliation in source code as well
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2022-06-16 15:37:55 -04:00 |
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535a5211fc
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More cleanup
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2022-06-16 10:33:54 -06:00 |
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e30f86c2ff
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Removed a few more unnecessary member data
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2022-06-16 08:22:51 -06:00 |
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483e3cf049
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Eliminated global storage for grid/local
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2022-06-15 20:28:22 -06:00 |
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70f836e275
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Updated to latest LAMMPS
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2022-06-15 19:53:37 -06:00 |
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cdc0b48a0b
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chore: Included githubactions in the dependabot config
This should help with keeping the GitHub actions updated on new releases. This will also help with keeping it secure.
Dependabot helps in keeping the supply chain secure https://docs.github.com/en/code-security/dependabot
GitHub actions up to date https://docs.github.com/en/code-security/dependabot/working-with-dependabot/keeping-your-actions-up-to-date-with-dependabot
https://github.com/ossf/scorecard/blob/main/docs/checks.md#dependency-update-tool
Signed-off-by: naveen <172697+naveensrinivasan@users.noreply.github.com>
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2022-06-16 01:33:01 +00:00 |
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86034a6277
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Merge remote-tracking branch 'origin/develop' into compute-grid-new
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2022-06-15 19:04:50 -06:00 |
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9d5f4bf1e9
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Updated to include switchinnerflag support, anticipating merging in the latest LAMMPS
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2022-06-15 19:02:14 -06:00 |
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8004f8bf0f
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Removed unneeded member functions and data
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2022-06-15 18:59:48 -06:00 |
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9ca91bfe80
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Created two simple examples of compute sna/grid and sna/grid/local
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2022-06-15 18:14:27 -06:00 |
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12d6983c9b
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more example bug fixes
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2022-06-15 17:08:54 -06:00 |
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9840aad703
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Merge pull request #3299 from akohlmey/fix-codeql-workflow
Update GitHub workflow files
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2022-06-15 10:49:58 -04:00 |
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1403a0dd94
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update affilication for Zhen Li
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2022-06-15 08:22:59 -06:00 |
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9842879db1
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fix typos
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2022-06-15 08:14:53 -04:00 |
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a5745d925a
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new examples and debugging code changes
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2022-06-14 17:29:01 -06:00 |
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03c0b4ae27
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upgrade action versions
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2022-06-14 19:08:28 -04:00 |
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728e4a5910
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add permissions for codeql action
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2022-06-14 19:08:01 -04:00 |
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5060a8b8a5
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Make dB/dR indices start at zero in compute snap array.
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2022-06-14 16:31:31 -06:00 |
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cfe5025495
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Merge pull request #3296 from akohlmey/collected-small-changes
Collected small changes for the next release
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2022-06-14 18:18:28 -04:00 |
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927287e3e5
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fixes from clang-tidy
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2022-06-14 14:06:11 -04:00 |
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215552eb56
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typo
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2022-06-14 12:39:03 -04:00 |
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34863c6c97
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updates to fix_mdi_qm for multiple sims
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2022-06-14 10:14:36 -06:00 |
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35a48f273b
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rename local variable shadowing a global one
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2022-06-14 10:45:31 -04:00 |
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2028c68bec
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remove unused imports
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2022-06-14 10:45:05 -04:00 |
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6abb316dba
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avoid resource leak
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2022-06-14 10:36:21 -04:00 |
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7a64d1358e
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remove unused module
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2022-06-14 10:36:11 -04:00 |
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f423c32f42
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reaxff delete species docs
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2022-06-14 01:23:36 -04:00 |
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fbf9f62eef
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add credits
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2022-06-14 01:18:46 -04:00 |
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716a012dbe
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add keyword for 'delete species list' option
also add check that only one sub-keyword is used
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2022-06-14 00:51:53 -04:00 |
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26dcb649bb
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remove redundant check
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2022-06-13 22:10:51 -04:00 |
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423c511d7a
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use explicit scoping in destructor
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2022-06-13 22:10:43 -04:00 |
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b44d769024
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Merge branch 'collected-small-changes' of https://github.com/akohlmey/lammps into collected-small-changes
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2022-06-13 22:01:54 -04:00 |
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ea48dd3019
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avoid file pointer leakage in dump reader base class.
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2022-06-13 22:01:30 -04:00 |
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0f5ae6d48c
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remove references to "plugin" options from fix mdi/aimd
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2022-06-13 22:00:36 -04:00 |
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c53e53d701
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must set suffix variable only when suffixflag is true
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2022-06-13 17:47:20 -04:00 |
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407e015c80
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more doc page edits for enhanced fix mdi/qm command
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2022-06-13 15:46:58 -06:00 |
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33f4bb525b
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remove redundant condition
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2022-06-13 17:43:40 -04:00 |
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2084e18ad2
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Removing junk copied during write_data
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2022-06-13 12:46:29 -06:00 |
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2638213a5c
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Fixing documentation and adding colname to local
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2022-06-13 11:04:28 -06:00 |
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9098a01e13
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Merge pull request #14 from weinbe2/kk_meam_release
Partial progress on a Kokkos port of MEAM
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2022-06-13 10:30:26 -06:00 |
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9ac17d2ff8
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Commit of Pair MEAM WIP Kokkos port. Currently compiles but does not work.
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2022-06-13 09:19:24 -07:00 |
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ef48fd2d9c
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remove unused imports
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2022-06-12 23:36:43 -04:00 |
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8346ae2565
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more edits
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2022-06-10 15:32:41 -06:00 |
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ed702aab05
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update for renamed style names
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2022-06-10 13:00:36 -04:00 |
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82185046ae
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Merge pull request #3293 from stanmoore1/compute_ave_sphere_atom
Fix issues in compute ave/sphere/atom
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2022-06-10 12:57:35 -04:00 |
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c4a7610366
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update docs and include suggestions
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2022-06-10 11:07:50 -04:00 |
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ac48852b2d
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edits to 1st paragraph of description
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2022-06-10 08:30:23 -06:00 |
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204bba6ff7
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new options for fix mdi/aimd
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2022-06-10 08:17:14 -06:00 |
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