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20273 Commits

Author SHA1 Message Date
Evangelos Voyiatzis 30e997df69
Update false_positives.txt 2020-03-10 16:20:42 +01:00
Stan Moore 4e31d622ce Whitespace and comment cleanup 2020-03-10 09:11:29 -06:00
Evangelos Voyiatzis f73e21f2ca
Update false_positives.txt 2020-03-10 16:05:25 +01:00
Evangelos Voyiatzis b477d8920b
Update pair_coul_slater.rst 2020-03-10 15:42:32 +01:00
Evangelos Voyiatzis 8332afd2b2
one more spelling error 2020-03-10 15:27:51 +01:00
Evangelos Voyiatzis 866899da21
correct spelling error in equation 2020-03-10 15:18:04 +01:00
Evangelos Voyiatzis 35a63e21a0
Update pair_coul_slater.rst 2020-03-10 14:34:40 +01:00
Evangelos Voyiatzis 4f917fff43
increase the Title underline 2020-03-10 11:51:17 +01:00
Axel Kohlmeyer 66c019e78b
more explicitly describe how force/virial depend on random numbers 2020-03-10 06:43:13 -04:00
Evangelos Voyiatzis 7959e3ff81
Move rst file to the correct location 2020-03-10 11:26:52 +01:00
Evangelos Voyiatzis 6fb84eba32
Update false_positives.txt 2020-03-10 10:47:54 +01:00
Evangelos Voyiatzis 3092ee89d3
Update Commands_pair.rst 2020-03-10 09:55:04 +01:00
Axel Kohlmeyer 6fb42a42b8
check for I/O error before closing restart file 2020-03-09 17:42:00 -04:00
Axel Kohlmeyer cf64ba4059
whitespace cleanup 2020-03-09 16:31:53 -04:00
Axel Kohlmeyer 69a206f720
add diskfree check to fix halt 2020-03-09 16:23:20 -04:00
Axel Kohlmeyer 072ce8947b
list errors and warnings from fix halt 2020-03-09 16:23:02 -04:00
Axel Kohlmeyer 50c75b3538
Merge branch 'master' into restart-consistency 2020-03-09 13:41:35 -04:00
Sievers 903e33d86e Added atom map into example, enforce atom map added to fix_numdiff, added error statement to fix_numdiff.h 2020-03-09 10:33:04 -06:00
Axel Kohlmeyer d2986b7495
update CMake presets 2020-03-09 11:04:26 -04:00
Axel Kohlmeyer a0fb7c812c
Merge branch 'master' into collected_small_fixes 2020-03-09 10:53:42 -04:00
Axel Kohlmeyer 3be6347ad4
Merge pull request #1924 from akohlmey/rename-user-meso 
Rename USER-MESO package to USER-MESODPD
 2020-03-09 10:53:22 -04:00
Axel Kohlmeyer 740717d114
add false positives 2020-03-09 10:00:14 -04:00
Axel Kohlmeyer a6086c279b
rename USER-MESO package to USER-MESODPD and update related files and folders 2020-03-09 09:48:49 -04:00
Axel Kohlmeyer 536e7a969a
silence compiler warning and provide extra comment about optimization 2020-03-09 09:17:49 -04:00
Axel Kohlmeyer 45902772b7
Merge branch 'minimizer' of github.com:yafshar/lammps into collected_small_fixes 2020-03-09 09:15:40 -04:00
jrgissing 73186e4d26 correction to molecule-ID-increment logic 2020-03-08 16:06:49 -06:00
jrgissing d717eeba66 Update molecule.rst 2020-03-07 22:57:44 -07:00
jrgissing 2304cdd30d let fix pour know about molecule template molecule IDs 2020-03-07 21:58:47 -07:00
jrgissing 21ae5ac533 groups in molecule templates: docs 2020-03-07 20:03:33 -07:00
Axel Kohlmeyer 475b7dc4f4
provide access to number of local data rows for fixes 2020-03-07 10:58:35 -05:00
Axel Kohlmeyer 6f1d913e7e
simplify library interface code to extract peratom or local data from computes 2020-03-07 10:57:51 -05:00
Axel Kohlmeyer 943540b015
bugfix for extracting length of local data through python interface 2020-03-07 10:19:03 -05:00
Evangelos Voyiatzis b77837e3b0
documentation file for the coul/slater styles 2020-03-07 12:40:39 +01:00
jrgissing 337cee7b49 add groups to molecule templates 2020-03-06 22:51:42 -07:00
jrgissing 21e4d92507 another memory correction 2020-03-06 22:49:23 -07:00
jrgissing 1110124627 let 'fix deposit' know about molecule template molecule IDs 2020-03-06 22:04:16 -07:00
jrgissing 5c003b8db2 let create_atoms know about molecule template molecule IDs 2020-03-06 21:38:01 -07:00
jrgissing e71d298f65 molecule template molecule IDs: error docs 2020-03-06 20:40:34 -07:00
Yaser Afshar a3eee419a1 minor optimization, avoiding double computation and extra communication 2020-03-06 09:01:28 -06:00
Julien Guénolé ddc36973f0 final reference info 2020-03-06 14:55:52 +01:00
Jacob Gissinger a70aac2f24
Merge pull request #74 from lammps/master 
rebase
 2020-03-05 22:49:41 -07:00
Axel Kohlmeyer 980ef8095a
include USER-REACTION in "most" preset 2020-03-05 22:57:17 -05:00
Axel Kohlmeyer bc8fa088be
Merge pull request #1822 from jrgissing/bond/react-new-examples-and-package 
Bond/react: new examples and repackage
 2020-03-05 22:49:53 -05:00
Jacob Gissinger 21f2ec3a25
Merge branch 'master' into bond/react-new-examples-and-package 2020-03-05 20:08:19 -07:00
Axel Kohlmeyer 8c48a27c1d
fix another display issue in pair style srp docs 2020-03-05 15:39:13 -05:00
Axel Kohlmeyer c38380afc2
bugfix and small tweak for pair style srp docs 2020-03-05 15:36:15 -05:00
Axel Kohlmeyer 1fb54c307c
Merge pull request #1918 from akohlmey/collected-small-fixes 
Collected small fixes for the next patch
 2020-03-05 15:16:50 -05:00
Axel Kohlmeyer 54a37aa4ef
fix spelling issue 2020-03-05 14:43:22 -05:00
Axel Kohlmeyer 0fba0b1bc1
handle empty build type 2020-03-05 14:39:40 -05:00
Axel Kohlmeyer 5a3a5d86d4
reduce compiler warnings and avoid clash with KOKKOS 2020-03-05 14:27:33 -05:00