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20630 Commits

Author SHA1 Message Date
Jacob Gissinger 8fec14f593 Update fix_bond_react.rst 2020-04-26 13:08:40 -06:00
Jacob Gissinger 6baca04447 round up 'nevery' variable eval 2020-04-26 12:45:42 -06:00
Jacob Gissinger a614242595 allow variable-input for Nevery, Rmin, Rmax keywords 2020-04-25 21:45:43 -06:00
wverestek 3bebf017c0
Rename log.22Apr20.tiny_nylon.unstabilized.g++.4 to log.22Apr20.tiny_nylon.stabilized_variable_probability.g++.4 2020-04-25 15:05:32 +02:00
wverestek a6c3f2c0e3
Rename log.22Apr20.tiny_nylon.unstabilized.g++.1 to log.22Apr20.tiny_nylon.stabilized_variable_probability.g++.1 2020-04-25 15:04:46 +02:00
Jacob Gissinger 643ef2e2bc return of the data file 2020-04-24 22:59:20 -06:00
wverestek 7a366de0a9
Delete log.22Apr20.tiny_nylon.unstabilized.g++ 2020-04-24 09:39:11 +02:00
wverestek 5a9cc9e380 updated log files 2020-04-24 09:35:32 +02:00
wverestek e321719558 Merge branch 'master' of https://github.com/wverestek/lammps 2020-04-22 14:09:55 +02:00
wverestek 34d73a3c67
wrong script. 2020-04-22 14:10:43 +02:00
wverestek 1751a27ff6 removing example script from nylon melt and adding to tiny nylon 2020-04-22 14:07:11 +02:00
wverestek 0288bb4b6b small modification to fix bond/react to allow equal style variables as probability o 
On branch master
Your branch is up to date with 'origin/master'.

Changes to be committed:
	modified:   doc/src/fix_bond_react.rst
	new file:   examples/USER/reaction/nylon,6-6_melt/in.large_nylon_melt_variable_probability
	modified:   src/USER-REACTION/fix_bond_react.cpp
	modified:   src/USER-REACTION/fix_bond_react.h
 2020-04-22 13:27:10 +02:00
Axel Kohlmeyer 0711232e5b
Merge pull request #2000 from akohlmey/polymorphic-update 
Update for pair style polymorphic from Xiaowang Zhou
 2020-04-20 17:14:47 -04:00
Axel Kohlmeyer dcc074215d
fix inconsistent memory allocate/free 2020-04-20 06:04:33 -04:00
Axel Kohlmeyer 42203bbc35
fix two more typos 2020-04-19 16:37:52 -04:00
Axel Kohlmeyer a7391d1e36
small corrections/updates for the polymorphic pair style docs 2020-04-18 10:14:38 -04:00
Axel Kohlmeyer ba66f05a04
some reformatting and minor cleanup of the documentation 2020-04-16 19:14:42 -04:00
Axel Kohlmeyer 42a59921f9
fix spelling issues 2020-04-16 19:04:26 -04:00
Axel Kohlmeyer 21e9db6bdf
Merge branch 'master' into polymorphic-update 2020-04-16 18:18:41 -04:00
Axel Kohlmeyer 4fa0186b68
update docs to cleanly translate 2020-04-16 18:17:38 -04:00
Axel Kohlmeyer 0766350838
Merge pull request #2003 from stanmoore1/dpd_error 
Remove unnecessary error check in USER-DPD fix rx
 2020-04-16 16:49:29 -04:00
Axel Kohlmeyer b3c7c1f93c
utils.h is not used anymore 2020-04-16 15:13:21 -04:00
Axel Kohlmeyer 19ac94e9a3
remove @timmattox as a code owner of USER-DPD 2020-04-16 13:15:41 -04:00
Stan Moore ca64c461ff Remove unnecessary error check in USER-DPD fix rx 2020-04-16 08:19:50 -06:00
Axel Kohlmeyer fa6922a182
Merge pull request #1994 from akohlmey/next_lammps_version 
Update version string for next patch release
 2020-04-15 16:09:52 -04:00
Axel Kohlmeyer bc3fe80b28
Merge pull request #1997 from giacomofiorin/lepton-windows-defines 
Defines to build and link the Lepton library with MSVC
 2020-04-15 15:56:48 -04:00
Axel Kohlmeyer 4c870be433
Merge pull request #1957 from david-castillo/restrain_lbound 
add moving bond restraints and a lower bound only bond restraint
 2020-04-15 14:45:07 -04:00
Axel Kohlmeyer c5f6b5c687
one more whitespace fix 2020-04-15 14:29:37 -04:00
Axel Kohlmeyer adf9602ae3
whitespace fix 2020-04-15 14:26:37 -04:00
Axel Kohlmeyer 01f97f1936
Merge branch 'master' into restrain_lbound 2020-04-15 14:24:47 -04:00
Axel Kohlmeyer 45aa6bd3b8
add @giacomofiorin as code owner for USER-COLVARS.cmake 2020-04-15 14:22:29 -04:00
Axel Kohlmeyer 6bac08322c
Merge pull request #1999 from ellio167/kim_match_pairs 
Add support for "internal" kim_match_pairs command
 2020-04-15 12:43:34 -04:00
Axel Kohlmeyer e7cce60777
Merge pull request #1889 from lammps/change-box-error-check 
delay change_box error check with existing per-atom restart data
 2020-04-15 12:29:32 -04:00
Axel Kohlmeyer 08d01e6417
import polymorphic pair style update from Xiaowang Zhou 2020-04-15 11:31:30 -04:00
Ryan S. Elliott 529e905816 Fixup error message 2020-04-15 10:29:55 -05:00
Axel Kohlmeyer 0796a7032e
same doc change for "lbond" option 2020-04-15 11:22:48 -04:00
Axel Kohlmeyer e94576ecd8
update documentation as requested 2020-04-15 11:21:25 -04:00
Axel Kohlmeyer 80311891f1
Merge pull request #1874 from akohlmey/generalize-box-change-detect 
Refactor handling of box change information from fixes
 2020-04-15 11:14:45 -04:00
Ryan S. Elliott 1cee0cf50e Changes and Comments in response to Axel's suggestions 2020-04-15 09:58:05 -05:00
Axel Kohlmeyer 3deece168e
Merge branch 'master' into next_lammps_version 2020-04-15 05:08:53 -04:00
Axel Kohlmeyer f5733ccd75
Merge pull request #1978 from evoyiatzis/class2_cs 
core-shell version of pair_style lj/class2/coul/long
 2020-04-14 22:59:46 -04:00
Axel Kohlmeyer 567147cf78
rename DEFAULT_PACKAGES to STANDARD_PACKAGES and ACCEL_PACKAGES to SUFFIX_PACKAGES for clarity 2020-04-14 22:37:39 -04:00
Axel Kohlmeyer e5842e9236
must handle CORESHELL as ACCEL_PACKAGE because of the dependency tracking 2020-04-14 22:34:07 -04:00
Axel Kohlmeyer 8a6664eb4c
make coulomb part of lj/class2/coul/long/cs consistent with lj/cut/coul/long 2020-04-14 22:05:19 -04:00
Ryan S. Elliott b718db385d Add support for "internal" kim_match_pairs command 2020-04-14 20:38:47 -05:00
Axel Kohlmeyer 48c136b784
fix whitespace issue 2020-04-14 21:37:34 -04:00
Axel Kohlmeyer 5951555de4
Merge branch 'master' into next_lammps_version 2020-04-14 21:36:59 -04:00
Axel Kohlmeyer c50e49fce4
Merge pull request #1967 from julient31/neel-rework 
Correct issue #1959 and correct issues in SPIN package
 2020-04-14 21:32:37 -04:00
Axel Kohlmeyer 8daf0c56d2
Merge pull request #1996 from lammps/junghans_more_cmake_cleanup 
cmake: improve exported target
 2020-04-14 21:25:12 -04:00
Axel Kohlmeyer 267654297c
Merge pull request #1998 from rbberger/cmake_fix_python_install 
Fix installation of lammps.py with CMake
 2020-04-14 21:21:07 -04:00