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16421 Commits

Author SHA1 Message Date
Evangelos Voyiatzis 968e56694f
Update pair_lj_class2.cpp 2018-12-17 18:02:27 +01:00
Evangelos Voyiatzis 0ad44efe24
Update pair_lj_class2_coul_cut.h 2018-12-17 18:00:47 +01:00
Evangelos Voyiatzis 6625a066b6
Update pair_lj_class2.h 2018-12-17 17:57:51 +01:00
Axel Kohlmeyer 980f7e3b36 Merge branch 'collected-small-changes' into collected-post-stable-patches 2018-12-16 20:41:02 -05:00
Axel Kohlmeyer 34e0c05b09 allow -suffix and -package command line flags to be use independently 2018-12-16 20:36:48 -05:00
Axel Kohlmeyer 5508438ba1 make included Pizza.py code for reading dumps compatible with python 2.7 2018-12-16 18:30:44 -05:00
Axel Kohlmeyer f7a2cd689b document default setting for flip flag 2018-12-15 19:14:59 -05:00
Aidan Thompson 24e2d4bb49 Added changes to other FixNH variants (just KOKKOS, in this case) 2018-12-14 18:27:34 -07:00
Axel Kohlmeyer 875f7776c6 small whitespace adjustment 2018-12-14 15:28:31 -05:00
Axel Kohlmeyer 94a4b59961 place queries for OS and compiler into functions in Info and use them for both, the info command and lmp -h/-help 2018-12-14 14:22:13 -05:00
Axel Kohlmeyer ea8376b3fa skip writing redundant version information to the screen when using the -h/-help flag. 2018-12-14 14:21:31 -05:00
Axel Kohlmeyer deb21ad4e2 support variables for more region properties 
add code to allow the center of a spherical or cylindrical
region to be determined as variables and thus change over time.
 2018-12-13 14:06:12 -05:00
Aidan Thompson 4f38878cf4 Removed unnecessary changes to ComputePressure 2018-12-12 17:48:02 -07:00
Aidan Thompson 6f33ce9dba Made two changes: 
-recomputed up-to-date pressure tensor (fixes energy
conservation problem with aniso)
	-changed ndof for iso (fixes volume fluctuation problem with iso)
 2018-12-12 17:31:42 -07:00
Axel Kohlmeyer e39ba20e42 Merge branch 'collected-small-changes' into collected-post-stable-patches 2018-12-12 16:40:07 -05:00
Axel Kohlmeyer 5b0c43108d detect missing initialization and run it instead of crashing with a non-descript segfault 2018-12-12 16:39:27 -05:00
Axel Kohlmeyer 0ed4da0bf9 Merge branch 'bond/react-delete_atoms' of https://github.com/jrgissing/lammps into collected-post-stable-patches 2018-12-12 00:20:17 -05:00
Axel Kohlmeyer 96c7f256f9 Merge branch 'snap-foundtest' of https://github.com/athomps/lammps into collected-post-stable-patches 2018-12-12 00:16:36 -05:00
Axel Kohlmeyer 02bdda0d05 Merge branch 'remove-reax-meam' into collected-post-stable-patches 2018-12-12 00:14:58 -05:00
Axel Kohlmeyer be3c80829a Merge branch 'collected-small-changes' into collected-post-stable-patches 2018-12-12 00:14:41 -05:00
Axel Kohlmeyer 0a610cb482 Merge branch 'sllod' into collected-post-stable-patches 2018-12-12 00:14:33 -05:00
Axel Kohlmeyer 5362b1cfde use more accurate strncmp() check instead of strstr() and apply the same change to all affected variants of fix nvt/sllod 2018-12-12 00:02:06 -05:00
Axel Kohlmeyer f2f7bcfa5a add new false positive 2018-12-11 23:45:27 -05:00
Axel Kohlmeyer d15e4b1546
Merge branch 'master' into remove-reax-meam 2018-12-11 23:31:48 -05:00
Axel Kohlmeyer c4f7b36dc5 whitespace cleanup 2018-12-11 23:14:43 -05:00
Axel Kohlmeyer ba98cff5a8 avoid merge conflict 2018-12-11 23:03:01 -05:00
Axel Kohlmeyer 04b365818e fix typo 2018-12-11 23:01:52 -05:00
Axel Kohlmeyer 35cfedab39 document PDF manual generation 2018-12-11 21:13:03 -05:00
Axel Kohlmeyer 3ad4c0db35 expose "make spelling" in the doc folder to the documentation 2018-12-11 21:02:52 -05:00
Stan Moore 113a2e328e Change fix nvt/sllod to allow suffix styles of fix deform 2018-12-11 10:47:34 -07:00
Axel Kohlmeyer ad1b1897d8
Merge pull request #1253 from akohlmey/final-cosmetic-changes 
Final cosmetic changes for stable release, update version.
 2018-12-11 12:39:04 -05:00
Axel Kohlmeyer bbe863f1ac add input for controlling a wall for a slab 2018-12-11 05:43:19 -05:00
Axel Kohlmeyer eeaeab0832 add example for using fix controller with a moving wall to adjust pressure 2018-12-11 05:31:12 -05:00
Axel Kohlmeyer 264dd59c75 also output integer sizes and the corresponding define with lmp -h 2018-12-10 17:58:42 -05:00
Axel Kohlmeyer 8422bf64fa prevent configuring -D PKG_USER-ATC=yes with -D LAMMPS_SIZES=bigbig in CMake 2018-12-10 17:42:38 -05:00
Axel Kohlmeyer 70868ca070 remove extra line from PDF manual config 2018-12-10 15:31:38 -05:00
Axel Kohlmeyer 30017697e3 update src/.gitignore and src/Purge.list for removed styles 2018-12-10 15:20:39 -05:00
Axel Kohlmeyer 0b5c273e2d update examples for removal of reax and meam 2018-12-10 15:16:34 -05:00
Axel Kohlmeyer 052828284d fix typo 2018-12-10 14:53:31 -05:00
Axel Kohlmeyer 1933c2eb5f next chunk of documentation changes for the removal of REAX and MEAM 2018-12-10 14:51:21 -05:00
Axel Kohlmeyer e2c39a1acd rename page for fix reax/c/bonds 2018-12-10 14:38:58 -05:00
Axel Kohlmeyer e86b933862 remove meam and reax from documentation 2018-12-10 14:38:25 -05:00
Axel Kohlmeyer 52a1f257c5 fix typo 2018-12-10 14:19:03 -05:00
Axel Kohlmeyer dedc6cf20c remove obsolete reax tools and rename pair_meam.txt to pair_meamc.txt 2018-12-10 14:16:08 -05:00
Axel Kohlmeyer 93efe3e40e update docs for meam and meam/c pair style 2018-12-10 12:21:15 -05:00
Axel Kohlmeyer 3f49eb8515 remove meam and reax from build system 2018-12-10 12:14:03 -05:00
Axel Kohlmeyer 1de2f5fc01 make pair style `meam` an alias of `meam/c` 2018-12-10 12:12:29 -05:00
Axel Kohlmeyer a9c3b8aca0 add reax to DEPRECATED pair style and state when it was removed from LAMMPS 2018-12-10 12:11:56 -05:00
Axel Kohlmeyer 054c525842 remove REAX and MEAM from src folder 2018-12-10 12:07:51 -05:00
Axel Kohlmeyer 8b5887bfb1 remove MEAM and REAX from lib folder 2018-12-10 12:05:29 -05:00