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78129f9078
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update embedded docs for LMP_SIZE_VECTOR update for extract_compute()
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2022-06-20 18:23:20 -04:00 |
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ac615059a7
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update some linewraps for 100 col limit
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2022-06-20 18:15:02 -04:00 |
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ffc5b12c5f
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correct handling data of local computes which always needs to check rows and cols
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2022-06-20 18:10:57 -04:00 |
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3828c857f7
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accept LMP_SIZE_VECTOR as alias for LMP_SIZE_ROWS with local computes
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2022-06-20 18:10:19 -04:00 |
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b97140a7f0
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Use skin variable in neighbor command
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2022-06-20 10:26:42 -06:00 |
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f33a4087c5
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Add v_tally to force calculation
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2022-06-20 10:05:35 -06:00 |
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d6c1517f0e
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Implement cutghost for ghostneighs
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2022-06-20 10:05:12 -06:00 |
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4881b232d3
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whitespace
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2022-06-19 16:28:55 -04:00 |
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f632cff8f2
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remove excess text and re-apply clang-format
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2022-06-19 16:11:37 -04:00 |
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de4558aa07
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Tweaked error messages
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2022-06-19 09:58:01 -06:00 |
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063fc47f64
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tweak to avoid test failure on FreeBSD
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2022-06-19 06:38:14 -04:00 |
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f831a776be
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correct python example
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2022-06-18 22:25:32 -04:00 |
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eb69bb28b8
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add missing style index entries
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2022-06-17 21:52:57 -04:00 |
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b3fea1cb71
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make spellchecker happy
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2022-06-17 19:48:09 -04:00 |
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34e7fa92ab
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simplify using fmt
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2022-06-17 19:44:13 -04:00 |
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cbc7669a4f
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apply clang-format
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2022-06-17 19:37:26 -04:00 |
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3ff998fdb0
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Restricted style string matching
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2022-06-17 17:31:58 -06:00 |
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44436c0eb6
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Cleaned up programming style
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2022-06-17 17:24:34 -06:00 |
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86f0a62ee0
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Cleaned up programming style
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2022-06-17 17:16:02 -06:00 |
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0e6bbf8dff
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Remove files from other branch.
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2022-06-17 14:16:03 -06:00 |
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b46773e398
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add support for writing a dump file footer
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2022-06-17 15:53:04 -04:00 |
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06ffed1965
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update doc pages
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2022-06-17 12:11:13 -06:00 |
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effae2c01a
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Added compute snap descriptor gradient example.
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2022-06-17 12:05:05 -06:00 |
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9fd6bde0ed
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enable and apply clang-format
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2022-06-17 13:47:23 -04:00 |
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d9646ee537
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remove dead code
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2022-06-17 13:25:40 -04:00 |
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5b9c4069e9
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make headers clang-format compatible and use override keywords
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2022-06-17 13:25:29 -04:00 |
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378511345a
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pass ID list to create_atoms from MDI
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2022-06-17 11:06:22 -06:00 |
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dac99e462f
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update log files
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2022-06-17 13:04:25 -04:00 |
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db3363649a
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dated example files
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2022-06-17 11:00:59 -06:00 |
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ec411df9ec
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Merge branch 'develop' into compute-grid-new
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2022-06-17 12:51:02 -04:00 |
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185d5cdc0f
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update .gitignore
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2022-06-17 12:50:54 -04:00 |
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f27e9941ae
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fix homepage urls, tabs & trailing whitespace, remove errors from headers
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2022-06-17 12:48:24 -04:00 |
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e201d6e77e
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Delete files
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2022-06-17 12:41:48 -04:00 |
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fe1feb58d8
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Merge pull request #3306 from akohlmey/makewheel-fix
Fix issues with building a wheel file during 'make install-python'
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2022-06-17 11:58:18 -04:00 |
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deac9f05b1
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move the created wheel to the build folder at the end
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2022-06-17 08:05:28 -04:00 |
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18f9e5836b
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support installing the built wheel into virtual environment, if active
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2022-06-17 06:52:25 -04:00 |
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e66229dadb
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update docs
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2022-06-17 06:19:57 -04:00 |
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0ad45a0224
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correctly produce eatom (=0) for MD runs
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2022-06-17 05:53:34 -04:00 |
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f05fcaf0d5
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change energy tally during minimize
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2022-06-17 05:44:43 -04:00 |
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7656efe866
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Merge branch 'shake-with-minimize' of github.com:akohlmey/lammps into shake-with-minimize
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2022-06-17 05:17:16 -04:00 |
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330ae13772
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Merge branch 'develop' into shake-with-minimize
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2022-06-17 05:03:01 -04:00 |
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21b3020a97
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make the "makewheel.py" script independent from the activate_this.py script
The "activate_this.py" script only seems to be included in virtualenv,
but not venv. Now we implement its effect directly.
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2022-06-17 00:10:06 -04:00 |
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a7c5b5e8fd
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Finsished documentation
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2022-06-16 20:22:40 -06:00 |
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f12e8f932a
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Eliminated problem with unassigned coordinates in grid array
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2022-06-16 18:20:46 -06:00 |
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1f35065afc
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change to 9 element stress tensor
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2022-06-16 17:38:57 -06:00 |
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4dbecbba51
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more work on examples
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2022-06-16 16:07:40 -06:00 |
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dd3aab0c66
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Merge pull request #3300 from lammps/doc-package-update
Update package affiliation for Zhen Li
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2022-06-16 18:04:45 -04:00 |
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58152cdc68
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Merge pull request #3304 from lammps/dependabot/github_actions/actions/cache-3
Bump actions/cache from 2 to 3
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2022-06-16 17:48:30 -04:00 |
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04bb611bf2
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Merge pull request #3303 from lammps/dependabot/github_actions/actions/setup-python-4
Bump actions/setup-python from 2 to 4
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2022-06-16 17:21:53 -04:00 |
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2fc0a44ab2
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Bump actions/cache from 2 to 3
Bumps [actions/cache](https://github.com/actions/cache) from 2 to 3.
- [Release notes](https://github.com/actions/cache/releases)
- [Changelog](https://github.com/actions/cache/blob/main/RELEASES.md)
- [Commits](https://github.com/actions/cache/compare/v2...v3)
---
updated-dependencies:
- dependency-name: actions/cache
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 19:41:23 +00:00 |
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