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18481 Commits

Author SHA1 Message Date
Axel Kohlmeyer 29574eaa45
added "likewise" as suggested by @sjplimp 2019-10-11 17:19:47 +02:00
Axel Kohlmeyer da56c7fc66
document freshly added warnings in header and manual 2019-10-11 16:47:35 +02:00
Axel Kohlmeyer 7bf2b99785
print warnings if force styles and topology data are inconsistent 
print a warning if there are bonds/angles/dihedrals/impropers in the
bond topology, but no corresponding style defined.
print an additional warning when special bonds scaling factors
for this kind of interaction is not 1.0 and thus the neighbor list
for pair styles may be affected, too.
 2019-10-11 16:18:02 +02:00
Axel Kohlmeyer 2b8f300ce8
Merge pull request #1713 from jrgissing/bond/react-angle-constraints 
Bond/react: angle constraints bugfix
 2019-10-11 14:48:56 +02:00
jrgissing 4804acbb9b angle constraint bugfix 2019-10-09 21:17:39 -06:00
Jacob Gissinger 01f8071865
Merge pull request #56 from lammps/master 
rebase
 2019-10-09 21:08:55 -06:00
Axel Kohlmeyer 6e244bc8dc
Merge pull request #1631 from jibril-b-coulibaly/patch-2 
Bug fixes for pair style granular
 2019-10-09 14:14:48 +02:00
Axel Kohlmeyer 0cf60d0c62
Merge pull request #1709 from lammps/units-example 
New example/UNITS dir
 2019-10-09 13:28:30 +02:00
Steve Plimpton f2840176b3 clarified the README 2019-10-08 18:14:32 -06:00
Steve Plimpton 945f903683 added an examples/UNITS dir 2019-10-08 18:02:21 -06:00
Axel Kohlmeyer e77e286d95
Merge pull request #1707 from charlessievers/lammps_gjf 
Lammps gjf small updates
 2019-10-08 23:06:36 +02:00
Axel Kohlmeyer 0e10fbb133
Merge pull request #1690 from charlessievers/third_order 
Added third order, added documentation, took out extraneous lines, ad…
 2019-10-08 21:57:15 +02:00
charlie sievers 9b15f4e2dc Added the change to langevin gjf documentation 2019-10-08 12:47:30 -07:00
Axel Kohlmeyer 4f57332a89
Merge pull request #1706 from TOFarmer/create_bonds_improper 
Add single/improper to create_bonds
 2019-10-08 21:40:31 +02:00
Axel Kohlmeyer 23b21a82b5
Merge pull request #1699 from akohlmey/collected-small-changes 
Collected small changes for next patch release
 2019-10-08 21:39:55 +02:00
charlie sievers b13be8f953 Merge branch 'master' into lammps_gjf 2019-10-08 12:21:29 -07:00
charlie sievers bd269ac59c Merge branch 'master' of https://github.com/lammps/lammps 2019-10-08 12:16:59 -07:00
Axel Kohlmeyer fe9f7f4d8d
Merge pull request #1693 from stanmoore1/kk_snap_opt 
Port more SNAP optimizations to the KOKKOS Package
 2019-10-08 14:55:02 +02:00
Axel Kohlmeyer ac8f2e431e
fix a few cut-n-paste issues 2019-10-08 14:49:20 +02:00
TOFarmer cf11e4be3c Added documentation for single/improper 2019-10-08 11:51:19 +01:00
TOFarmer b8b07061d4 Added function for creating an improper using single/improper 2019-10-08 10:46:27 +01:00
Axel Kohlmeyer 1f372e27e9
initialize/reset more unallocated pointer variables to NULL 2019-10-08 02:41:35 -04:00
Axel Kohlmeyer ac82f78667
do not reset box (i.e. apply shrink-wrapping) for systems without atoms 2019-10-08 02:40:08 -04:00
charlie sievers 63c1ffd605 Clean up langevin gjf documentation, fixed potential langevin gjf bugs 2019-10-07 19:41:17 -07:00
charlie sievers 7794304f88 Merge branch 'master' of https://github.com/lammps/lammps 2019-10-07 18:22:27 -07:00
charlie sievers 85d62e4f57 Merge branch 'master' of https://github.com/charlessievers/lammps 2019-10-07 17:50:55 -07:00
Axel Kohlmeyer 80610d82df Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes 2019-10-07 18:57:44 +02:00
Axel Kohlmeyer 178ca78dd9 add TODO comment for experimental and thus currently undocumented CMake option 2019-10-07 18:57:28 +02:00
Axel Kohlmeyer 8c063343a1 Merge branch 'master' into collected-small-changes 2019-10-07 18:54:33 +02:00
Axel Kohlmeyer edda8a4d07
Merge pull request #1688 from junghans/external_kokkos 
cmake: allow to build against an external libkokkos
 2019-10-07 18:25:17 +02:00
Stan Moore 22df08f01b Merge branch 'master' of github.com:lammps/lammps into kk_snap_opt 2019-10-07 08:58:09 -06:00
Axel Kohlmeyer 9fc32f5f3f
small update to naming conventions 2019-10-05 12:38:28 -04:00
Axel Kohlmeyer 65edb2a601
Merge pull request #1598 from alxvov/OSO 
Adding the conjugate gradient algorithm and L-BFGS to the SPIN package
 2019-10-05 14:11:17 +02:00
Axel Kohlmeyer 043606d351
Merge pull request #1701 from athomps/neigh_check_distance_box 
Fixed error in neighbor distance check for box dimensions
 2019-10-05 14:10:03 +02:00
julient31 ed467d8867 Merge branch 'master' of github.com:alxvov/lammps into OSO 
- solved conflict in doc/src/fix_nve_spin.txt
 2019-10-04 08:56:49 -06:00
Axel Kohlmeyer ed5678d646
Merge pull request #1673 from charlessievers/lammps_gjf 
Lammps fix langevin updates for gjf option
 2019-10-04 10:02:46 +02:00
Axel Kohlmeyer a102d2343e
Merge pull request #1692 from julient31/restart-correction 
Bug correction in the SPIN package, and fix nve/spin option modification
 2019-10-04 09:55:40 +02:00
Axel Kohlmeyer ed87faec17
Merge pull request #1697 from jrgissing/bond/react-angle-constraints 
Bond/react: angle constraints
 2019-10-04 09:54:23 +02:00
alxvov d117ed2b14 remove unnecessary operations. calloc only if rho is positive 2019-10-03 22:14:15 +00:00
Axel Kohlmeyer 747bfa31f2 apply changes suggested by Andrew Santos 2019-10-03 18:31:42 +02:00
Axel Kohlmeyer 6580700943 print C++ standard in use message with help page and "info config" command 2019-10-03 17:21:20 +02:00
Aidan Thompson 26427cc4cb Fixed error in neighbor distance check for box dimensions 2019-10-01 11:40:21 -06:00
Axel Kohlmeyer bb4dc59803
fix typo 2019-09-30 16:33:07 -04:00
Axel Kohlmeyer 01214de6bd
add support for adding an ITEM: TIME output to some dump files 2019-09-30 11:03:22 -04:00
Axel Kohlmeyer 6cd460072b
add docs for dump_modify time yes. consolidate keywords 2019-09-30 11:01:41 -04:00
alxvov fc10817950 Merge remote-tracking branch 'origin/OSO' into OSO 2019-09-30 14:55:45 +00:00
alxvov 14933958f7 change units 2019-09-30 14:55:33 +00:00
jrgissing 23040a98f8 adds an angle constraint option for reacting molecules 
also, previously, reaction templates had to contain more than two atoms
 2019-09-28 23:10:34 -06:00
Jacob Gissinger 0f7108028b
Merge pull request #55 from lammps/master 
rebase
 2019-09-27 21:25:02 -06:00
Jibril B. Coulibaly 12803b7dcf add newton_pair flag to ev_tally_xyz function 2019-09-26 16:01:24 -05:00