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20025 Commits

Author SHA1 Message Date
Axel Kohlmeyer dcb83d41af
Merge pull request from agiliopadua/thole 
Added safeguard to thole pair styles
 2020-02-26 07:44:04 -05:00
Axel Kohlmeyer e766518062
Merge pull request from pmla/user-ptm-group-fix 
Apply compute group correctly for compute ptm/atom
 2020-02-26 07:28:01 -05:00
Axel Kohlmeyer f81b963a8a
more strict argument checking and initializing output data to zero 2020-02-26 13:12:39 +01:00
Axel Kohlmeyer c92378eaca
add explanation of use of group2 and document effect of compute group 2020-02-26 13:12:14 +01:00
Axel Kohlmeyer 526c9a548f
need to set single_enable to 0 after single() was removed 2020-02-26 12:58:10 +01:00
Axel Kohlmeyer 91c31da576
remove trailing whitespace 2020-02-26 12:52:21 +01:00
Richard Berger 8e1928aa65 First batch of index cleanup and code-blocks 2020-02-25 14:46:22 -05:00
Axel Kohlmeyer e87b3a21c2
complete documentation for LAMMPS plugin coupling example 2020-02-25 14:10:55 -05:00
Axel Kohlmeyer e083f38c59
Merge pull request from sef43/master 
temper timeout synchronization fix
 2020-02-25 13:26:30 -05:00
Axel Kohlmeyer 958d5ca05b
Merge pull request from akohlmey/user-sdpd-atom-style-check 
Add check for required atom properties in USER-SDPD
 2020-02-25 13:26:00 -05:00
Axel Kohlmeyer 4180b4a7d6
add example to COUPLE folder demonstrating loading LAMMPS as a plugin. 2020-02-25 19:07:49 +01:00
Stan Moore eb51511ddf Change compute entropy/atom to use occasional neigh list 2020-02-25 10:48:00 -07:00
pmla 1fc4dc151f typo 2020-02-25 18:11:31 +01:00
pmla 7acba4584d added group2ID 2020-02-25 18:05:36 +01:00
Axel Kohlmeyer 1a2a9f2209
small correction/simplification of the linking to LAMMPS library examples 2020-02-25 17:36:37 +01:00
Richard Berger 96d04b8a6c Update LAMMPS lexer for docs 2020-02-25 11:30:20 -05:00
Agilio Padua 00137765a8
Delete fix_propel_self.h 2020-02-25 17:17:13 +01:00
Agilio Padua cdfb1d5026
Delete fix_propel_self.cpp 2020-02-25 17:16:59 +01:00
Agilio Padua 6956dc1a33 Added safeguard to thole pair styles 2020-02-25 16:50:49 +01:00
Axel Kohlmeyer 26f11f19a7
update LAMMPS version string 2020-02-25 15:04:56 +01:00
pmla 3168c1116f fixed group selection 2020-02-25 14:16:21 +01:00
Axel Kohlmeyer bf62646977
add check for required atom properties to USER-SDPD 2020-02-25 14:08:55 +01:00
Axel Kohlmeyer 8d427b54ec
small tweaks 2020-02-25 00:42:57 -05:00
Axel Kohlmeyer 11cda92ebb
add some false positives 2020-02-24 17:19:29 -05:00
Aidan Thompson 4ed1b4c3c7 Moved the chunking keyword to pair_snap.rst 2020-02-24 15:09:51 -07:00
Axel Kohlmeyer 003ef9d98a
add missing table 2020-02-24 17:03:06 -05:00
Axel Kohlmeyer bf4ad9ddd7
remove unused equation file 2020-02-24 16:45:42 -05:00
Axel Kohlmeyer 351bca4ccb
convert pair style bop to class2 2020-02-24 16:43:40 -05:00
Axel Kohlmeyer 3aa6f39425
convert pair styles colloid to dipole 2020-02-24 16:19:24 -05:00
Axel Kohlmeyer 02e287bf51
convert pair styles dpd to exp6 2020-02-24 15:41:16 -05:00
Stan Moore 7ee39416b4 Small doc tweak 2020-02-24 13:08:31 -07:00
Stan Moore 406ead64b5 Update docs 2020-02-24 13:04:34 -07:00
Stan Moore 1b7a8d8875 Make Kokkos pair_snap chunksize user-settable 2020-02-24 12:53:01 -07:00
Axel Kohlmeyer 9955c8f94b
convert pair styles gauss to gromacs 2020-02-24 13:30:58 -05:00
Axel Kohlmeyer 8774ec04a9
convert pair styles hbond to lebedeva 2020-02-24 12:01:22 -05:00
Axel Kohlmeyer 6139617458
convert remaining lj pair styles 2020-02-24 10:50:31 -05:00
Axel Kohlmeyer d00f8fcd0a
convert pair styles local/density to meam/c 2020-02-24 09:21:08 -05:00
Axel Kohlmeyer 0b10c0ac60
convert math in more pair styles 2020-02-24 07:46:51 -05:00
Axel Kohlmeyer 54b7480478
convert pair styles sdk to soft 2020-02-23 16:33:37 -05:00
Axel Kohlmeyer eaeb9cad33
trim the lammps logo a little bit 2020-02-23 15:01:10 -05:00
Axel Kohlmeyer 0cc3f234dc
convert math in spin and sph pair styles 2020-02-23 15:00:43 -05:00
Axel Kohlmeyer d9a7edcf1a
Merge commit 'refs/pull/1893/head' of github.com:lammps/lammps into release-preparation 2020-02-23 13:38:26 -05:00
Oliver Henrich 607604d38c Added oxrna2 information 2020-02-23 17:36:57 +00:00
Axel Kohlmeyer f1ad4ed66b
update the internal timeout clock across replica when we stop parallel tempering 2020-02-23 05:09:25 -05:00
Axel Kohlmeyer c3fc680ccd
apply timeout bugfix to temper variants in USER-MISC 2020-02-23 05:04:21 -05:00
Axel Kohlmeyer d226f5d02c
cosmetic changes 2020-02-23 05:03:50 -05:00
Axel Kohlmeyer 31165082c1
change pseudo external link to internal link. provide links to the command subpages 2020-02-22 18:41:36 -05:00
Steve Farr 35483a95cd temper timeout synchronization fix 2020-02-22 23:39:59 +00:00
Axel Kohlmeyer ac639fe629
replace parsed-literal with code-block where applicable. improve typesetting 2020-02-22 13:50:35 -05:00
Axel Kohlmeyer cdf795652a
fix typesetting issues 2020-02-22 13:50:15 -05:00