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6898 Commits

Author SHA1 Message Date
Axel Kohlmeyer 31a734b03d sbmask function should be flagged as const indicating no side effects 2017-06-07 17:10:33 -04:00
Axel Kohlmeyer 1f9504c546 some more bookkeeping updates triggered by the lj/sf style removal 2017-06-06 17:31:45 -04:00
Axel Kohlmeyer 04ebd81ac5 minor whitespace cleanup 2017-06-06 17:26:18 -04:00
Axel Kohlmeyer 5cb56796a2 alias pair style lj/sf to lj/smooth/linear and remove/update related files 2017-06-06 17:26:06 -04:00
Axel Kohlmeyer 0c1b87c8cf Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes 2017-06-06 16:27:07 -04:00
Axel Kohlmeyer cd67eaa5f4 update e-mail and affiliation for stefan paquay in USER-MANIFOLD related files 2017-06-06 16:26:57 -04:00
Axel Kohlmeyer d437650c77 make certain Domain::box_change is initialized before use 2017-06-06 08:08:10 -04:00
Axel Kohlmeyer f59ee5bd62 enable support for dynamic groups in fix planeforce and fix lineforce 2017-06-02 08:45:15 -04:00
Axel Kohlmeyer 3c0cef9927 Merge branch 'fix_domain_pointer' of https://github.com/andeplane/lammps into collected-small-changes 2017-05-31 07:10:16 -04:00
Anders Hafreager f57f1efdff Setting lattice to NULL before creating 2017-05-31 00:34:26 -07:00
Axel Kohlmeyer 0be2cd3d43 fix bug reported on lammps-users, when not using the first molecule template 2017-05-30 23:58:56 -04:00
Axel Kohlmeyer 066123007c avoid undesired negative forces for high particle velocities in granular models 2017-05-30 21:54:16 -04:00
Axel Kohlmeyer 167a51538e support atom style variables for assigning image flags with the set command 2017-05-30 21:52:32 -04:00
Axel Kohlmeyer 03ab8d0f48 major neighbor list style whitespace cleanup 2017-05-30 17:04:48 -04:00
sjplimp 286d4f2743 Merge pull request #506 from lammps/snap 
SNAP changes by Aidan
 2017-05-30 13:32:00 -06:00
sjplimp 952b18fc02 Merge pull request #494 from rbberger/small_updates 
Collection of minor updates
 2017-05-30 10:51:24 -06:00
sjplimp 816fa93429 Merge pull request #499 from akohlmey/add-fix-compute-style-bugfix 
Fix bug where fix/compute style names were not correctly set with suffixes
 2017-05-30 10:49:27 -06:00
sjplimp f4f975edd6 Merge pull request #495 from akohlmey/doc-fixes 
Collected small updates and bugfixes
 2017-05-30 10:48:57 -06:00
sjplimp cff4e4a837 Merge pull request #468 from andeplane/gcmc_fix_nlocal 
Using correct value for atom->nlocal in translate/rotate in fix_gcmc.cpp
 2017-05-30 10:45:39 -06:00
sjplimp 32db4660bd Merge pull request #460 from andeplane/gcmc_fix 
Setting molecule COM to 0 after moving atoms
 2017-05-30 10:45:23 -06:00
Steve Plimpton 22fdb1fc14 SNAP changes by Aidan 2017-05-30 10:21:07 -06:00
Axel Kohlmeyer 412cb8f089 avoid hang in fix reax/c/species when multiple atoms have the exact same x-coordinate 2017-05-30 08:15:55 -04:00
Axel Kohlmeyer 092806ad4f no need for special whitespace handling in library interface 2017-05-30 07:55:48 -04:00
Axel Kohlmeyer 4ae314731d must not use strtok() in library function as it is not re-entrant and may be used inside LAMMPS commands 2017-05-30 07:42:10 -04:00
Axel Kohlmeyer 4b8d2e829c triclinic member variable is referenced in destructor and thus must be initialized in constructor 2017-05-30 07:41:01 -04:00
Axel Kohlmeyer d93938f7e1 displace_atom rotate needs to operate on unwrapped coordinates with image flags set to zero 2017-05-29 16:57:35 -04:00
Axel Kohlmeyer c0339120d2 add missing neighbor list class definitions to USER-OMP 2017-05-26 21:28:41 -04:00
Axel Kohlmeyer 5a23d2d1da fix bug in computing mixed EAM potentials introduced by TI modifications 2017-05-26 20:28:45 -04:00
Axel Kohlmeyer 5b1e582f03 prevent segfault when defining pair_style comb3 without arguments 2017-05-26 10:52:20 -04:00
Axel Kohlmeyer 53e7fee5b7 Merge branch 'doc-fixes' of github.com:akohlmey/lammps into doc-fixes 2017-05-25 10:11:31 -04:00
Axel Kohlmeyer 5291f2ed6e fix bug in fix shear/history reported by kevin hanley. see #500 2017-05-25 10:11:24 -04:00
Axel Kohlmeyer 99a68e487f fix suffix style handling bug for adding fixes and computes 2017-05-25 02:01:04 -04:00
Axel Kohlmeyer 88d4150d2b remove trailing whitespace 2017-05-24 16:29:56 -04:00
Richard Berger bdfb7c69ea Remove unused code detected by coverity CID 177700 2017-05-22 17:51:40 -04:00
Richard Berger 084626e60b Fixes coverity issue CID 179426 2017-05-22 17:36:16 -04:00
Richard Berger a7d790a827 Fixes coverity issue CID 179439 2017-05-22 17:33:47 -04:00
Richard Berger 8a630ff4ec Fixes coverity issue CID 179440 2017-05-22 17:32:07 -04:00
Richard Berger 617ca4e0c8 Fixes coverity issue CID 179436 2017-05-22 17:30:46 -04:00
Axel Kohlmeyer 4780d72809 use '&&' and '||' instead of 'and' and 'or' operators for consistency 2017-05-22 14:42:42 -04:00
Steve Plimpton 2225fce94e patch 19May17 2017-05-19 07:35:36 -06:00
Steve Plimpton b28ecd44c2 update docs before patch release 2017-05-18 13:14:47 -06:00
sjplimp 9db9fc9de3 Merge pull request #491 from akohlmey/fix-bigint-thermo-in-variables-bug 
convert bigint values for bonds/angles/dihedrals/impropers to doubles
 2017-05-18 13:08:42 -06:00
sjplimp 6ac9b7a1b0 Merge pull request #482 from akohlmey/add-pair-python 
Add python pair style for implementing simple pairwise additive potentials in python
 2017-05-18 11:15:58 -06:00
Axel Kohlmeyer 34dbf6b225 do not compute properties twice 2017-05-18 12:45:43 -04:00
Axel Kohlmeyer 26d71b66e4 convert bigint values for bonds/angles/dihedrals/impropers to doubles when evaluating those keywords in variable expressions 2017-05-18 12:41:48 -04:00
Richard Berger 65eacb6b90 Fix compilation warnings in fix_python 2017-05-18 12:20:39 -04:00
sjplimp cb3344a337 Merge pull request #489 from akohlmey/thread-safe-biasing 
port thread-safe temperature biasing from LAMMPS-ICMS
 2017-05-18 09:15:07 -06:00
sjplimp 5d38cbbce9 Merge pull request #487 from akohlmey/pair_edip_multi_element 
Import multi-element compatible pair style edip as edip/multi
 2017-05-18 09:13:30 -06:00
sjplimp 30babd8157 Merge pull request #485 from akohlmey/pair_settings_cut_bugfix 
Bugfix for correct resetting of previously set cutoffs to various Pair::settings() functions
 2017-05-18 09:12:47 -06:00
sjplimp aa09f45b7e Merge pull request #484 from akohlmey/add-gao-weber-styles 
Add Gao-Weber manybody styles
 2017-05-18 09:10:03 -06:00