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14272 Commits

Author SHA1 Message Date
Steve Plimpton 2a930dac42
Merge pull request #856 from akohlmey/fix_srp_bugfix 
Bugfix for SRP with triclinic cells
 2018-03-29 08:10:55 -06:00
Axel Kohlmeyer 6dff29bb9c remove files that were added in error last summer by a pull request 2018-03-28 13:52:07 -04:00
Axel Kohlmeyer b37664b44e squash bug in fix srp that was incorrectly comparing cutoffs for triclinic cells 2018-03-28 10:57:13 -04:00
Steve Plimpton b5b0f67bcd
Merge pull request #852 from akohlmey/collected-small-bugfixes-and-updates 
Collected small bugfixes and cleanups
 2018-03-27 15:43:57 -06:00
Steve Plimpton a524d8c193
Merge pull request #854 from lammps/readdump 
new option *add keep* added to read_dump
 2018-03-27 14:39:35 -06:00
Steve Plimpton b571f5423a
Merge pull request #850 from lammps/addlib 
a few new lib interface methods
 2018-03-27 14:39:16 -06:00
Axel Kohlmeyer da9f63210e rephrase error message, remove trailing whitespace 2018-03-27 13:59:21 -04:00
Steven J. Plimpton e8b8428f6b new option *add keep* added to read_dump 2018-03-27 10:08:58 -06:00
Steven J. Plimpton 1956d93af9 doc tweak on added lib functions 2018-03-27 09:58:53 -06:00
Axel Kohlmeyer 48509622fe fix bug reported in issue #851 2018-03-26 11:51:00 -04:00
Axel Kohlmeyer f38169f19c do not capitalize library.cpp, even if it is at the beginning of a sentence 2018-03-23 16:08:40 -04:00
Steve Plimpton 24e48760da
Merge pull request #845 from akohlmey/dummy-pair-restart-warning 
More consistent and transparent handling for force styles with restarts
 2018-03-23 13:47:43 -06:00
Steve Plimpton b5ee713779
Merge pull request #849 from stanmoore1/kk_deprecated 
Remove deprecated Kokkos code
 2018-03-23 13:42:39 -06:00
Steve Plimpton e73663d1de
Merge pull request #847 from akohlmey/collected-small-changes 
Collected small changes and bugfixes
 2018-03-23 13:41:22 -06:00
Steve Plimpton 5770a59ead
Merge pull request #846 from akohlmey/pdf-manual-reorg 
Refactor PDF Manual Structure
 2018-03-23 13:40:35 -06:00
Steve Plimpton db5a6b272b
Merge pull request #842 from martok/meamc-bugfix 
MEAM/C Improvements/fixes
 2018-03-23 13:40:14 -06:00
Steve Plimpton 318877ada3
Merge pull request #839 from oywg11/master 
New registry dependent interlayer potential in LAMMPS
 2018-03-23 13:38:48 -06:00
Steven J. Plimpton d14c16a47c a few new lib interface methods 2018-03-23 13:34:22 -06:00
Axel Kohlmeyer 5a341bee09 minor cleanup in docs and updated log files for kolmogorov/crespi/full 2018-03-23 06:42:04 -04:00
oywg11 78e09e1854 refine the code and documentation 2018-03-23 13:26:40 +03:00
Axel Kohlmeyer c398eb6b57 update kolmogorov-crespi examples 2018-03-22 19:42:07 -04:00
Axel Kohlmeyer 8de7c449fc refactor code and examples to match LAMMPS conventions. whitespace cleanup. shorten examples. 2018-03-22 19:31:41 -04:00
Axel Kohlmeyer 04c968362f fix up and integrate documentation for contributed pair styles 2018-03-22 18:20:19 -04:00
Stan Moore a6d10ba91d Remove deprecated Kokkos code 2018-03-22 11:19:17 -06:00
Axel Kohlmeyer b2194d617b update logs for eff and reax 2018-03-21 21:26:46 -04:00
Axel Kohlmeyer 8bbefb6187 more meaningful output for electron units. fix bug in time unit to fs conversion 2018-03-21 20:12:14 -04:00
Axel Kohlmeyer 07a8e31623 update BOP input and log files 2018-03-21 19:45:52 -04:00
Axel Kohlmeyer 9f785a4f0b detect and error out on unsupported/old bop potential files 2018-03-21 19:40:25 -04:00
Axel Kohlmeyer a19f550c1e update the bop potential file and input 2018-03-21 19:40:03 -04:00
Axel Kohlmeyer a585871251 update logfiles 2018-03-21 19:04:06 -04:00
Axel Kohlmeyer ad87b632ef update spc/e data and reax/c input 2018-03-21 19:03:02 -04:00
Axel Kohlmeyer 57dbad59c0 update missing data files and adjust input files for potentials comparison 2018-03-21 16:03:21 -04:00
Axel Kohlmeyer 96061b854b Merge branch 'compute_chunk_atom_pbc' of https://github.com/poppik/lammps into collected-small-changes 2018-03-21 15:34:05 -04:00
Pavel V. Strashnov c58bc6fcba Fixed pbc wrapping in case of spherical bins 2018-03-21 21:20:15 +03:00
Axel Kohlmeyer e66c71e1ca fix linker error bug with fftw3 and -DFFT_SINGLE 2018-03-21 12:13:09 -04:00
Axel Kohlmeyer 1a402d4002 refactor headline levels to result in a more structured PDF manual 2018-03-20 15:42:13 -04:00
Axel Kohlmeyer 69ca8e5503 print a message about the restored atom style 2018-03-19 18:57:28 -04:00
Axel Kohlmeyer 5cdc6097f4 abort with an error when a pair style incorrectly advertises a restart ability 2018-03-19 18:25:18 -04:00
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
Sebastian Hütter 545e40f107 MEAM/C: Remove unused function 2018-03-19 13:33:58 +01:00
Axel Kohlmeyer 8e5d3802ad avoid possible memory leak 2018-03-16 19:11:30 -04:00
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
Sebastian Hütter a25e36abea Avoid more div by zero in meam/c 2018-03-16 17:45:57 +01:00
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