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14227 Commits

Author SHA1 Message Date
Axel Kohlmeyer 28a922b18b print error message when a pair style was not re-specified after reading a restart 2018-03-19 18:05:47 -04:00
Axel Kohlmeyer 16054cc327 print names of restored force field styles to screen and logfile 2018-03-19 18:04:08 -04:00
Axel Kohlmeyer 3c94f7d5d1 add pointer Force class to temporarily hold the name of the restarted pair style 2018-03-19 18:03:13 -04:00
Axel Kohlmeyer c2c49395bd write the name of a pair style to the restart even if it does not store data 2018-03-19 18:00:48 -04:00
Steven J. Plimpton f6c76e04b8 patch 16Mar18 2018-03-19 08:26:58 -06:00
Steve Plimpton 3befd4b603
Merge pull request #843 from akohlmey/whitespace-cleanup 
Whitespace cleanup for stable release
 2018-03-16 14:44:30 -06:00
Axel Kohlmeyer e9ac8ba01e cleanup embedded or trailing tabs 2018-03-16 13:21:54 -04:00
Axel Kohlmeyer 59dbb49cf9 remove trailing whitespace 2018-03-16 12:37:27 -04:00
Axel Kohlmeyer ee862d8bf5 replace leading tabs 2018-03-16 12:34:33 -04:00
Steve Plimpton fc3de22c17
Merge pull request #841 from stanmoore1/compiler_warnings 
Fix compiler warnings
 2018-03-16 09:26:59 -06:00
Steve Plimpton ab914a9220
Merge pull request #840 from akohlmey/collected-small-fixes 
Collected small fixes for stable release
 2018-03-16 09:25:59 -06:00
Steve Plimpton 7c300eebd5
Merge pull request #837 from akohlmey/reaxff-bugfix-from-scm 
reaxff corrected bond order bugfix
 2018-03-16 09:25:38 -06:00
Axel Kohlmeyer 94a923191a more whitespace cleanup 2018-03-15 22:02:02 -04:00
Axel Kohlmeyer 7d2ada9d80 whitespace cleanup 2018-03-15 21:57:45 -04:00
Stan Moore 15a9600569 Fix compiler warnings 2018-03-14 13:27:03 -06:00
Axel Kohlmeyer d62534665f correct potential out-of-bounds memory access 2018-03-14 12:11:58 -04:00
Axel Kohlmeyer d00908ea3e whitespace cleanup 2018-03-13 23:02:55 -04:00
Axel Kohlmeyer 6965307250 print warning when "compress yes" is ignored with delete_atoms 2018-03-13 22:58:39 -04:00
Steve Plimpton d9c6278844
Merge pull request #838 from zozo123/replaced-strcmpi-with-strncmpi-to-limit-number-of-chars-compared 
Tools/Matlab: Allow to read LAMMPS output fields
 2018-03-12 16:39:35 -06:00
Axel Kohlmeyer 821b18641d kokkos version of reaxff corrected bond order bugfix from Tomáš Trnka trnka@scm.com posted on lammps-users 2018-03-12 16:58:03 -04:00
Steve Plimpton ce4ffe5933
Merge pull request #833 from stanmoore1/kk_update_2.6 
Update Kokkos library to v2.6.00
 2018-03-12 13:51:33 -06:00
Yossi Eliaz 9c3296aad2 Tools/Matlab: Allow to read LAMPPS output field 
Some output fields have attributes attached on the same
line. e.g. "ITEM: BOX BOUNDS pp pp pp". This patch replaced all
the strcmpi to strncmpi in order to limit the number of character
compared with LAMPPS outputs.

Signed-off-by: Yossi Eliaz <eliaz123@gmail.com>
 2018-03-12 13:45:13 -05:00
Axel Kohlmeyer b2c8c40204 reaxff corrected bond order bugfix from Tomáš Trnka trnka@scm.com posted on lammps-users 2018-03-12 12:15:37 -04:00
Axel Kohlmeyer 25c46593ee protect OpenMP header include with ifdefs 2018-03-12 11:56:54 -04:00
Steve Plimpton 35abbab966
Merge pull request #835 from junghans/fix_python 
lammps.py: inconsistent use of tabs and spaces in indentation
 2018-03-09 08:42:15 -07:00
Steve Plimpton d358e886c5
Merge pull request #834 from akohlmey/new-reax-logs 
provide new reference outputs for various reaxff examples
 2018-03-09 08:41:44 -07:00
Christoph Junghans 62d446668c lammps.py: inconsistent use of tabs and spaces in indentation 2018-03-08 16:23:44 -07:00
Axel Kohlmeyer fcfbdb13ab provide new reference outputs for various reaxff examples 2018-03-08 18:10:28 -05:00
Stan Moore 39786b1740 Update Kokkos library to r2.6.00 2018-03-08 10:57:08 -07:00
Steven J. Plimpton 0c4c002f34 patch 8Mar18 2018-03-08 08:19:46 -07:00
Steve Plimpton bad1cdde78
Merge pull request #831 from lammps/mpi4py-version 
allow for mpi4py version 2 or 3 in Python wrapper
 2018-03-07 14:01:22 -07:00
Steve Plimpton 626ca25d05
Merge pull request #830 from akohlmey/more-fixes-for-stable 
More small fixes for stable release
 2018-03-07 14:00:32 -07:00
Axel Kohlmeyer a1bb877d55 correct commented out MPI examples 2018-03-07 11:17:03 -05:00
Axel Kohlmeyer 63c0a35fab remove code that has no effect 2018-03-07 11:12:08 -05:00
Axel Kohlmeyer 812572ea97 update dependencies for colvars library 2018-03-07 10:57:56 -05:00
Axel Kohlmeyer f91c36878c remove dead code 2018-03-07 10:57:07 -05:00
Steven J. Plimpton fd1edaf04f allow for mpi4py version 2 or 3 in Python wrapper 2018-03-07 08:52:46 -07:00
Axel Kohlmeyer 47e2ca6eb2 apply bugfix to reaxff taper function as described in issue #828 2018-03-07 09:52:14 -05:00
Steve Plimpton 8d6fbd9829
Merge pull request #829 from lammps/restartinfo 
add restartinfo=0 to manbody file it was missing from
 2018-03-06 15:17:05 -07:00
Steven J. Plimpton 070e85b44b add restartinfo=0 to manbody file it was missing from 2018-03-06 12:45:40 -07:00
Steve Plimpton 3e535633e6
Merge pull request #827 from akohlmey/fixes-for-stable 
Fixes for stable release
 2018-03-06 12:33:33 -07:00
Axel Kohlmeyer 64779eb576 documentation update for MEAM to clarify the I,J,K indices in the MEAM parameter file 2018-03-06 13:21:34 -05:00
Axel Kohlmeyer 1ca928b331 dead code removal 2018-03-05 20:33:19 -05:00
Axel Kohlmeyer a1bdea1dd8 avoid division by zero for pair styles meam and meam/c 2018-03-05 14:03:10 -05:00
Steve Plimpton 45555b017d
Merge pull request #728 from danicholson/cluster-fragment-aggregate-fixes 
Cluster/fragment/aggregate bugfixes
 2018-03-02 15:52:26 -07:00
Steve Plimpton 54f58faab5
Merge pull request #822 from andeplane/gcmc_mpi_error 
Added error if gcmc is used with molecules on more than one processor
 2018-03-02 14:41:03 -07:00
Steve Plimpton 22b6764304
Merge pull request #819 from stanmoore1/package_installed 
Add make package-installed command
 2018-03-02 14:40:36 -07:00
Steve Plimpton 39a09d3a54
Merge pull request #814 from stanmoore1/kk_snap_workaround 
Workaround issue in pair_snap_kokkos
 2018-03-02 14:40:20 -07:00
Steve Plimpton 812a45451a
Merge pull request #816 from giacomofiorin/colvars-update-2018-02-23 
Collected fixes and updates to Colvars library
 2018-03-02 13:15:56 -07:00
Steve Plimpton 0666607ceb
Merge pull request #815 from akohlmey/collected-small-fixes 
Collected small cleanups, fixes, and enhancements
 2018-03-02 13:15:35 -07:00