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22fdfa27b5
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Updated documentation to clarify the treatment of temperature using norm all
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2021-03-17 09:01:35 +10:00 |
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d1b4af60a3
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disable GPU binning via CUDPP by default and describe why
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2021-03-16 11:58:47 -04:00 |
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f2890e39ef
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update to use new intel fortran compiler name
Co-authored-by: Richard Berger <richard.berger@temple.edu>
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2021-03-15 20:53:49 -04:00 |
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1b409fbae8
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update docs for magic patterns
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2021-03-14 06:39:59 -04:00 |
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18be1a2ea3
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fix typo in false positives
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2021-03-14 05:45:25 -04:00 |
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84b0da3054
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add a "magic" file for use with the file(1) command to detect LAMMPS files
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2021-03-14 05:44:28 -04:00 |
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ec2be3f8bc
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add preset for Intel's new oneAPI LLVM based compiler
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2021-03-13 13:07:25 -05:00 |
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88760fa648
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add plugin clear command to unload all loaded plugins
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2021-03-13 12:40:04 -05:00 |
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3e90b1971a
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add preliminary support for compiling/loading plugins on windows
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2021-03-12 22:21:11 -05:00 |
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a2bcd7fe68
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programmer documentation update
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2021-03-12 00:07:52 -05:00 |
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524c62994e
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update docs
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2021-03-11 23:12:00 -05:00 |
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dde00ab344
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add plugin command documentation
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2021-03-11 23:10:26 -05:00 |
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19c042c8d2
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add false positives
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2021-03-11 21:19:49 -05:00 |
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9209cbba92
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add support for loading plugins for fixes
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2021-03-11 21:19:04 -05:00 |
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c61de8740c
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add preliminary documentation for plugin command and about how to write plugins
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2021-03-11 19:33:07 -05:00 |
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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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0b9675807b
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Fix typos
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2021-03-04 17:48:44 -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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