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14551 Commits

Author SHA1 Message Date
Axel Kohlmeyer 934f825388 update USER-INTEL Install.sh script and dependency handling 2018-05-07 07:23:29 -04:00
Axel Kohlmeyer f4fbdea0b3 update .gitignore for lib/latte 2018-05-07 07:23:29 -04:00
Axel Kohlmeyer 14588f6242 remove dead code and fix compilation for fix mscg 2018-05-07 07:23:29 -04:00
Axel Kohlmeyer 5e49976b70 correct typo in fix bond/react docs 2018-05-06 11:17:34 -04:00
Axel Kohlmeyer 9d9d7cb9ed update example log files 2018-05-06 11:10:40 -04:00
Axel Kohlmeyer 941d289a69 cosmetic changes to avoid compiler warnings 2018-05-06 10:54:34 -04:00
jrgissing e1f9ee1347 fix1 2018-05-06 01:04:23 -06:00
jrgissing 916ed71760 fix bond/react final touches 2018-05-06 00:34:03 -06:00
Axel Kohlmeyer 9d6891823a some more cosmetic changes 2018-05-05 20:38:22 -04:00
Axel Kohlmeyer e14b61e4a4 replace variable length array with constant length through making maxLine constant 2018-05-05 19:51:30 -04:00
Jacob Gissinger 2d321a602c
Merge pull request #10 from lammps/master 
rebase
 2018-05-05 14:22:23 -06:00
Steven J. Plimpton 9acd35abe2 another change to fix poems 2018-05-05 10:52:39 -06:00
Steven J. Plimpton 0c53afbfcf more changes to fix rigid and fix poems 2018-05-05 10:39:01 -06:00
Axel Kohlmeyer 2616dd91f9 include USER-BOCS package in cmake 2018-05-05 12:05:32 -04:00
Axel Kohlmeyer f7c37a7a98 adapt isfinite() handling to upstream 2018-05-05 11:46:35 -04:00
Axel Kohlmeyer 095ca76b5b plug memory leaks in USER-BOCS 2018-05-05 11:44:21 -04:00
Axel Kohlmeyer f9f8e2bdbe update USER-BOCS example to match LAMMPS style and include reference logs 2018-05-05 11:43:05 -04:00
Axel Kohlmeyer 735bceb468 Merge branch 'master' into USER-BOCS 2018-05-05 10:21:21 -04:00
Axel Kohlmeyer 81293b0fda changes to integrate USER-BOCS into LAMMPS and to closer follow the LAMMPS programming/documentation style 2018-05-05 10:21:11 -04:00
Axel Kohlmeyer 88dca11b3c update colvars dependencies 2018-05-05 02:36:02 -04:00
Axel Kohlmeyer 460e8bd298 add return value to non-void function 2018-05-05 02:35:42 -04:00
Axel Kohlmeyer ce86ff6cd1 add missing USER-MOFFF to Makefile and fix typo 2018-05-05 02:15:36 -04:00
Axel Kohlmeyer 36126ccb7d be more verbose in USER-PHONON install script when KSPACE is not installed 2018-05-05 02:14:17 -04:00
Axel Kohlmeyer b7210e931c more cosmetic changes to silence pedantic warnings 2018-05-04 22:34:20 -04:00
Axel Kohlmeyer 53342a5cec address a few cosmetic issues flagged by -Wpedantic 2018-05-04 22:17:25 -04:00
Axel Kohlmeyer d53dc541d8 avoiding variable length array in pair style comb3 by declaring MAXLIB const 2018-05-04 21:48:44 -04:00
Axel Kohlmeyer 974ea3420b replace variable length array in fix drude/transform with new/delete 2018-05-04 21:45:17 -04:00
Axel Kohlmeyer c83fedf100 replace variable length array in Molecule class with new/delete 2018-05-04 21:41:23 -04:00
Axel Kohlmeyer 7edeccae80 replace variable length arrays in fix filer/corotate by Memory::create() / Memory::destroy() 2018-05-04 21:14:08 -04:00
Axel Kohlmeyer e242b37619 cast implicit string objects to char * for C++ standard compliance 2018-05-04 21:13:02 -04:00
Axel Kohlmeyer 9a389c946c replace variable length arrays in fix rx of USER-DPD with new/delete 2018-05-04 19:36:57 -04:00
Axel Kohlmeyer 1b31b4899a replace variable length arrays in pair style tdpd with new/delete 2018-05-04 19:06:36 -04:00
Axel Kohlmeyer d24885f805 replace variable length array in fix lb/momentum with fixed size array 2018-05-04 19:00:43 -04:00
Axel Kohlmeyer 345c212828 replace variable length arrays in compute basal/atom with new/delete 2018-05-04 18:55:22 -04:00
Axel Kohlmeyer 477d9feb5c replace variable length arrays in fix gcmc with new/delete 2018-05-04 18:48:43 -04:00
Axel Kohlmeyer 0a835c499a fix newly introduced bug 2018-05-04 18:32:41 -04:00
Axel Kohlmeyer 6dcee30b1a replace variable length arrays in fix gle with new/delete 2018-05-04 18:21:22 -04:00
Axel Kohlmeyer 5670dc5e6e replace variable length array in msm with new/delete 2018-05-04 18:09:25 -04:00
Axel Kohlmeyer b11757adb3 replace variable length array in fix ipi with new/delete 2018-05-04 16:47:29 -04:00
Axel Kohlmeyer b61834f28d replace variable length array with fixed size 2018-05-04 16:34:46 -04:00
Axel Kohlmeyer 1d54c93df8 replace variable length array with new/delete in PNG support of dump image 2018-05-04 16:30:52 -04:00
Axel Kohlmeyer 330f29db0b replace variable length arrays in USER-PHONON with new/delete 2018-05-04 16:26:48 -04:00
Axel Kohlmeyer 366aaf2450 port bugfix for single/bond to single/angle and single/dihedral 2018-05-04 00:32:13 -04:00
Axel Kohlmeyer c9d41178d8 update logfiles and adjust some example inputs to be consistent 2018-05-03 23:37:01 -04:00
Axel Kohlmeyer 6886dcb2e4 correct minor issues, so LAMMPS compiles again 2018-05-03 23:04:07 -04:00
Axel Kohlmeyer 23f71ee4ad fix bug in create_bonds, where ghost atoms were counted incorrectly 2018-05-03 22:34:11 -04:00
Steven J. Plimpton 844858d3a7 2nd set of updates 2018-05-03 17:00:08 -06:00
Steven J. Plimpton 2b8576c7c7 first updates 2018-05-03 16:55:22 -06:00
Steve Plimpton eeee2d3026
Merge pull request #803 from jrgissing/fix_bond_react 
Fix bond react
 2018-05-03 14:16:46 -06:00
Axel Kohlmeyer 53cc609c4c make filenames comply with LAMMPS conventions and add reference log files 2018-05-03 16:03:37 -04:00