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4d96a50edb
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Merge branch 'master' of https://github.com/kipbarrett/lammps into pair_rann
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2021-03-29 10:55:47 -05:00 |
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e85f945d8e
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fix typos
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2021-03-26 23:12:29 -04:00 |
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55b0e33200
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fix typo
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2021-03-24 18:01:48 -04:00 |
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b7296b6d0b
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consolidate documentation for dihedral styles table and table/cut into one file
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2021-03-23 13:49:37 -04:00 |
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58744f0a49
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correct expression for K
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2021-03-22 15:32:24 -04:00 |
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aabfe40ad3
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add missing 1/n**2 term to pair style cosine/periodic energy function
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2021-03-22 15:10:45 -04:00 |
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e8c8ceaf81
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correct attribution of angle style cosine/squared with DREIDING
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2021-03-22 11:28:22 -04:00 |
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b8f6063578
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correct documentation of angle style cosine/periodic
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2021-03-22 10:47:49 -04:00 |
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e21c63192a
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relax a requirement
relax requirement that all labels for all interactions must be defined
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2021-03-20 22:58:52 -04:00 |
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06ee5be2ce
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Fix unhandled cases in docs LAMMPS syntax highlighting
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2021-03-19 18:51:21 -04:00 |
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024a9600b1
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update docs
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2021-03-18 18:20:32 -04:00 |
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aad0a9a0f3
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Updated documentation to reflect changes in compute_temp_profile
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2021-03-17 14:14:33 +10:00 |
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ddc77be911
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update docs for converting the plugin feature to a package
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2021-03-16 23:52:44 -04:00 |
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11894f83b9
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clarify and fix grammar issues
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2021-03-16 19:50:45 -04:00 |
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31009b0517
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Merge branch 'master' into plugin-loader
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2021-03-16 19:46:21 -04:00 |
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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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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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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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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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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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