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14375 Commits

Author SHA1 Message Date
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
Sebastian Hütter ac97c2156f Improve style, replace pow(x) with faster square() and cube() 2018-03-16 16:38:23 +01:00
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
oywg11 6415befb5b Add more examples 2018-03-14 16:30:54 +02:00
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
oywg11 bbb2a6d641 Finally updated the github tutorial 2018-03-13 17:43:25 +02:00
oywg11 375cf6124f Finally updated the github tutorial 2018-03-13 17:27:23 +02:00
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