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be138d368e
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Merge branch 'master' into fix_numerical_differentiation
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2020-03-04 19:11:39 -07:00 |
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3eeb7547b5
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step version string for next patch and stable version
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2020-03-03 07:25:18 -05:00 |
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0723bf3db7
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setup issues with fix numdiff
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2020-03-02 13:32:05 -07:00 |
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0e58c1b299
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fix issues with restoring box-shifted coords
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2020-02-28 12:55:27 -07:00 |
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aaed572b01
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Merge branch 'fix_numerical_differentiation' of github.com:charlessievers/lammps into charlie
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2020-02-28 12:53:28 -07:00 |
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cdb4275ced
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fix issue with restoring box-shifted atom coords
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2020-02-28 12:53:04 -07:00 |
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fbee5966f6
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added cstring back to includes
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2020-02-27 14:42:31 -07:00 |
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7a720ee9cf
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removed cstring from includes and fixed style warnings
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2020-02-27 13:54:29 -07:00 |
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d242051c8e
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Merge pull request #1898 from akohlmey/next_lammps_version
Update version info for next release candidate
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2020-02-27 14:38:08 -05:00 |
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10fa9aa074
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added cstring to includes
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2020-02-27 11:37:02 -07:00 |
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35f4a62566
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Change final displace atom to reset atom to save on memory and computation
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2020-02-27 11:31:33 -07:00 |
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6e7e365981
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Merge pull request #1888 from lammps/release-preparation
Documentation and Build script and Info updates for stable release
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2020-02-27 13:23:08 -05:00 |
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236535f61b
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fixed include, fixed numdiff forces getting called before initialization
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2020-02-27 10:48:46 -07:00 |
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67bfda532f
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mods to fix numdiff
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2020-02-27 09:52:23 -07:00 |
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704207f3c8
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Finalize Kokkos on error exit
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2020-02-27 08:51:02 -07:00 |
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2d2cb46dc0
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move release date
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2020-02-27 08:58:09 +01:00 |
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7bd3215226
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Merge pull request #1894 from stanmoore1/kk_snap_chunk
Make Kokkos pair SNAP chunksize variable user-settable
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2020-02-26 15:27:37 -05:00 |
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275626a1de
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re-enable perpertual neighborlist for compute entropy/atom if avg flag is used only
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2020-02-26 13:57:11 -05:00 |
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49b07a2360
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Keep original chunksize value set by user in case atom count changes
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2020-02-26 09:42:59 -07:00 |
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a828facbd8
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Merge pull request #1900 from akohlmey/couple-lammps-plugin
Example for loading LAMMPS as a plugin from a shared library
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2020-02-26 10:40:24 -05:00 |
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37e6fd1bae
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Merge pull request #1901 from stanmoore1/compea_neigh
Change compute entropy/atom to use occasional neigh list
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2020-02-26 10:39:37 -05:00 |
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dcb83d41af
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Merge pull request #1899 from agiliopadua/thole
Added safeguard to thole pair styles
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2020-02-26 07:44:04 -05:00 |
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e766518062
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Merge pull request #1896 from pmla/user-ptm-group-fix
Apply compute group correctly for compute ptm/atom
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2020-02-26 07:28:01 -05:00 |
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f81b963a8a
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more strict argument checking and initializing output data to zero
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2020-02-26 13:12:39 +01:00 |
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526c9a548f
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need to set single_enable to 0 after single() was removed
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2020-02-26 12:58:10 +01:00 |
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91c31da576
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remove trailing whitespace
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2020-02-26 12:52:21 +01:00 |
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49873f765c
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Added comment to credit myself
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2020-02-25 16:53:04 -07:00 |
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f18f2537e6
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Updated error/warnings section
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2020-02-25 16:35:54 -07:00 |
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72891aacb2
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Fixed groups not working
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2020-02-25 16:23:35 -07:00 |
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809d481fd1
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Merge branch 'master' of https://github.com/charlessievers/lammps into fix_numerical_differentiation
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2020-02-25 15:35:53 -07:00 |
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13bff07606
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Added documentation, added an example, avoided position round off, added in compute_pe's compute_scalar, now fix produces per-atom array instead of global array
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2020-02-25 15:32:37 -07:00 |
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e083f38c59
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Merge pull request #1892 from sef43/master
temper timeout synchronization fix
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2020-02-25 13:26:30 -05:00 |
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4180b4a7d6
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add example to COUPLE folder demonstrating loading LAMMPS as a plugin.
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2020-02-25 19:07:49 +01:00 |
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eb51511ddf
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Change compute entropy/atom to use occasional neigh list
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2020-02-25 10:48:00 -07:00 |
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7acba4584d
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added group2ID
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2020-02-25 18:05:36 +01:00 |
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00137765a8
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Delete fix_propel_self.h
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2020-02-25 17:17:13 +01:00 |
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cdfb1d5026
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Delete fix_propel_self.cpp
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2020-02-25 17:16:59 +01:00 |
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6956dc1a33
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Added safeguard to thole pair styles
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2020-02-25 16:50:49 +01:00 |
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26f11f19a7
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update LAMMPS version string
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2020-02-25 15:04:56 +01:00 |
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3168c1116f
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fixed group selection
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2020-02-25 14:16:21 +01:00 |
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bf62646977
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add check for required atom properties to USER-SDPD
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2020-02-25 14:08:55 +01:00 |
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1b7a8d8875
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Make Kokkos pair_snap chunksize user-settable
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2020-02-24 12:53:01 -07:00 |
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f1ad4ed66b
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update the internal timeout clock across replica when we stop parallel tempering
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2020-02-23 05:09:25 -05:00 |
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c3fc680ccd
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apply timeout bugfix to temper variants in USER-MISC
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2020-02-23 05:04:21 -05:00 |
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d226f5d02c
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cosmetic changes
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2020-02-23 05:03:50 -05:00 |
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35483a95cd
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temper timeout synchronization fix
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2020-02-22 23:39:59 +00:00 |
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95de4f38c9
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Edit includes
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2020-02-20 23:35:47 -07:00 |
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f0cf7ba3c0
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First draft of numerical difference fix
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2020-02-20 23:15:53 -07:00 |
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94d1aa45bb
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add "make mode=print <machine>" to print out compiler and linker flags and libs for any available makefile
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2020-02-19 18:11:34 +01:00 |
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960553db58
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remove C++11 check for stable release
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2020-02-17 15:09:24 -05:00 |
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