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56e3962d9c
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Merge pull request #2648 from akohlmey/next_lammps_version
Update version strings for the next patch release
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2021-03-10 18:05:55 -05:00 |
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c9ea640320
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whitespace fixes (no tabs, no trailing whitespace)
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2021-03-10 04:58:57 -05:00 |
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2162d2fb3f
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Clarified rules about SNAP elements and LAMMPS types
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2021-03-09 19:19:36 -07:00 |
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571a65a06d
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step version strings for the next patch release
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2021-03-09 07:26:59 -05:00 |
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6b3f0ddd3b
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Merge pull request #2647 from agiliopadua/fep
Updated examples in USER-FEP
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2021-03-08 23:00:33 -05:00 |
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7ae2da0ace
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Merge pull request #2641 from pedroantoniosantosf/mliap_nn
Add support for neural network (nn) models to MLIAP package to compute energies and forces without going through Python
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2021-03-08 20:27:01 -05:00 |
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f17ac30875
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Merge pull request #2590 from markc242/relres-update
New pair style lj/relres
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2021-03-08 19:53:03 -05:00 |
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83fddb1123
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Merge branch 'master' into fep
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2021-03-08 23:21:11 +01:00 |
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eee08204c3
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Merge branch 'master' into mliap_nn
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2021-03-05 22:14:57 -05:00 |
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ed5b573286
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whitespace fixes
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2021-03-05 22:14:46 -05:00 |
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89174ddf91
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final update with @sjplimp suggested change
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2021-03-05 16:28:50 -05:00 |
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45fabdd16e
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final update with @sjplimp suggested change
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2021-03-05 16:23:05 -05:00 |
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97d1964383
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Merge branch 'master' into collected-small-changes
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2021-03-03 21:49:48 -05:00 |
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897c337e1c
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apply suggested improvements and clarifications
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2021-03-03 21:27:05 -05:00 |
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26086e04a5
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add option to set the runtime path on installation (vs. the default to remove it)
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2021-03-03 17:59:05 -05:00 |
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cf04303daf
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Final edits to doc page
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2021-03-03 14:27:04 -07:00 |
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38d076e22e
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Updating nn example and mliap .rst
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2021-03-03 13:36:00 -03:00 |
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390e6eb965
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Merge branch 'master' into fep
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2021-03-03 14:01:43 +01:00 |
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404d46c5b6
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add missing keyword to list
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2021-03-03 05:37:41 -05:00 |
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d17daf150b
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Update to use cutoff term
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2021-03-02 20:55:37 -05:00 |
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3ab5b5f63a
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Documentation updated according to @sjplimp request
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2021-03-02 18:57:23 -05:00 |
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e75f1f2f82
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Merge branch 'master' into relres-update
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2021-02-28 23:20:44 -05:00 |
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a7e5f1acf2
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improve grammar and use terms consistent with the rest of LAMMPS
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2021-02-28 23:20:02 -05:00 |
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cac03a85f3
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add false positive
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2021-02-28 23:19:45 -05:00 |
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175e6c964a
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Documentation and examples updated according to @sjplimp request
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2021-02-28 21:30:55 -05:00 |
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4e7df729ae
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Update fix_adapt_fep.rst
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2021-02-28 11:41:28 +01:00 |
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97718fa957
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Update fix_adapt.rst
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2021-02-28 11:40:43 +01:00 |
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39422dff94
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Update compute_fep.rst
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2021-02-28 11:39:02 +01:00 |
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9efc83195a
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Merge pull request #2624 from rbberger/collected_small_changes
Collection of small changes
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2021-02-26 20:38:47 -05:00 |
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2ab9c34e52
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Merge pull request #2631 from rbberger/python_additions
Add LAMMPS output readers to Python package
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2021-02-26 20:27:52 -05:00 |
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099dcedb7f
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correct docs
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2021-02-26 15:54:20 -05:00 |
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dfae88cf13
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address spelling issues
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2021-02-25 23:11:41 -05:00 |
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533b406d77
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add docs for utils::strfind()
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2021-02-25 23:11:25 -05:00 |
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f92089298d
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Fix bug in AvgChunkReader and add docs
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2021-02-25 16:56:19 -05:00 |
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1fc284f3ed
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Correct fix wall/gran docs
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2021-02-25 09:09:00 -05:00 |
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293ebad98f
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Merge branch 'master' into kim_commands
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2021-02-23 09:34:32 -05:00 |
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ba1cb4218f
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update the label to prevent warning on duplicate label
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2021-02-23 07:11:43 -06:00 |
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120cdcd7f6
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update the kim commands doc
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2021-02-23 06:12:11 -06:00 |
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906afd9a32
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set the skin value to 2.0 Angstroms
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2021-02-23 06:12:10 -06:00 |
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fd9a568df4
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clean up the kim command, remove unused targets and double used one to avoid warning
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2021-02-23 06:12:10 -06:00 |
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efa5eff85c
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Some minor changes to kim_commands.rst
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2021-02-23 06:12:10 -06:00 |
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9273a45d34
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Revising kim command documentation.
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2021-02-23 06:12:10 -06:00 |
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31a878bcd6
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remove the old kim commands
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2021-02-23 06:12:10 -06:00 |
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f04b8f525e
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naming update
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2021-02-23 06:12:10 -06:00 |
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9023847708
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update the kim command name
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2021-02-23 06:12:09 -06:00 |
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f0fd379c70
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update the kim command interface with the new changes
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2021-02-23 06:12:09 -06:00 |
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2fb0506a43
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Fix some typos in kim interface
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2021-02-23 06:12:09 -06:00 |
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d73ba9a3b4
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Update the 'kim param' doc with the new interface
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2021-02-23 06:12:09 -06:00 |
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9fc0753cef
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correct the reference to kim command
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2021-02-23 06:12:08 -06:00 |
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40e8f01aa6
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correct the reference to kim command
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2021-02-23 06:12:08 -06:00 |
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