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15683 Commits

Author SHA1 Message Date
Michael Brown 8cbee78725 Changes to intel Makefiles to make use of MKL consistent. 2018-10-11 05:46:40 -07:00
Axel Kohlmeyer 7faa48b4c3
Merge pull request #1154 from stanmoore1/small_fixes 
Small fixes
 2018-10-10 23:05:21 +02:00
Stan Moore a1266a1a1e Fix compile error with copysign function 2018-10-10 14:19:23 -06:00
Stan Moore 7cce002cf9 Makefile fix from the mailing list 2018-10-10 14:18:24 -06:00
Stan Moore 2def00d4c9 Add missing files to .gitignore 2018-10-10 14:18:00 -06:00
Axel Kohlmeyer 1b76e14224
Merge pull request #1151 from akohlmey/next-patch-release 
update version number for next patch release
 2018-10-10 02:20:50 +02:00
Axel Kohlmeyer 9a0c02a845
Merge pull request #1150 from mkanski/compute_pair_multiple_pstyles 
Extend compute pair to handle multiple instances of a sub-style in pair style hybrid
 2018-10-10 00:48:52 +02:00
Axel Kohlmeyer 70bee26641 update version number 2018-10-09 12:59:12 -04:00
Axel Kohlmeyer 7416e113ff
Merge pull request #1147 from akohlmey/fix-omp-intel-neighbor 
Resolve neighbor list request conflict with USER-INTEL and USER-OMP
 2018-10-09 18:40:41 +02:00
Axel Kohlmeyer 791024586e
Merge pull request #1131 from ckadding/master 
Add compute_pressure_cylinder to USER-MISC package
 2018-10-09 18:40:02 +02:00
Axel Kohlmeyer 962fd1df90
Merge pull request #1146 from jrgissing/maxspecial_restarts 
put atom->maxspecial in restarts
 2018-10-09 17:55:24 +02:00
Axel Kohlmeyer dc6123fafc fix stupid typo 2018-10-08 17:26:21 +02:00
Axel Kohlmeyer 3c41295e70 change implementation to be consistent with pair_coeff and remain backward compatible 2018-10-08 17:23:22 +02:00
Axel Kohlmeyer e7ca200e97
Merge pull request #1149 from akohlmey/doc-adjust-bugfix 
correct typo in USER-SMD introduced by doc-adjust PR
 2018-10-05 22:21:33 +02:00
mkanski 8b944e06f0 Small changes in doc file 2018-10-05 21:08:18 +02:00
Axel Kohlmeyer 8960774b16 correct typo in USER-SMD introduced by doc-adjust PR 2018-10-05 14:55:18 -04:00
mkanski 1e9778b81e Extend compute pair to handle multiple instances of a given pair style 2018-10-05 20:34:12 +02:00
Axel Kohlmeyer d805796cd7
Merge pull request #1133 from lammps/doc-adjust 
Multiple documentation adjustments and corrections from Steve and Axel
 2018-10-05 20:20:18 +02:00
Axel Kohlmeyer 61e2cd3f61 avoid requesting threaded neighbor lists that are both threaded via USER-OMP and USER-INTEL 2018-10-05 16:03:11 +02:00
Axel Kohlmeyer e024658cec Merge branch 'doc_cleanup' of https://github.com/jrgissing/lammps into maxspecial_restarts 2018-10-05 14:15:39 +02:00
Axel Kohlmeyer 17853aef20 modify restart changes, so it stays backward compatible and does not result in unexpected behavior when reading old restarts. also use consistent naming conventions for enum entries 2018-10-05 09:47:47 +02:00
jrgissing 7f8302b65b replace extra_special with maxspecial in restarts 2018-10-04 22:08:43 -06:00
jrgissing fd20eb93b2 remove listing of extinct special_bonds 'extra' keyword 2018-10-04 21:30:34 -06:00
Jacob Gissinger b16a83cddc
Merge pull request #28 from lammps/master 
rebase
 2018-10-04 21:26:22 -06:00
Axel Kohlmeyer cdea8968c2
Merge pull request #1143 from athomps/semigrand_issue_1139 
Fixed sign error on mu for semigrand variant of fix atom/swap
 2018-10-03 07:42:56 +02:00
Aidan Thompson 9e9b97231c Fixed sign error on mu for semigrand variant 2018-10-02 16:56:27 -06:00
Axel Kohlmeyer a549752764 reduce compiler warnings and some more whitespace adjustments 2018-10-02 15:18:15 -04:00
Axel Kohlmeyer 590ab1661e convert more system headers to c++ style 2018-10-02 15:17:11 -04:00
ckadding 08b135ce6b
Apply uniform LAMMPS formatting 2018-10-02 14:54:09 -04:00
ckadding a6ba55080f
Use MathConst namespace 2018-10-02 14:33:49 -04:00
Axel Kohlmeyer e3b80e734a remove trailing whitespace 2018-10-02 12:37:13 -04:00
Stan Moore 177044cd07
Merge pull request #1142 from stanmoore1/kk_eam 
Fix bug in Kokkos EAM
 2018-10-02 10:28:51 -06:00
Axel Kohlmeyer ff7449b29a ensure, that we have no division by zero and add an upper limit for bins 2018-10-02 12:27:05 -04:00
Axel Kohlmeyer 13d3903e8d integrate compute pressure/cylinder into build and README 2018-10-02 11:56:29 -04:00
Axel Kohlmeyer f81836d605 reformat compute pressure/cylinder docs and integrate it into the manual 2018-10-02 11:51:23 -04:00
Stan Moore 57b2f60556 Fix bug in Kokkos EAM 2018-10-02 09:45:13 -06:00
ckadding c7c0defa77
Insert a comma 2018-10-02 10:45:43 -04:00
ckadding ac658a17fc
Update compute_pressure_cylinder.cpp 2018-10-02 10:34:08 -04:00
Axel Kohlmeyer b5a5270f4a fix typos in compute msd/chunk 
as reported by @evoyiatzis the example is incorrect,
but also a mention of the compute a few lines above.
 2018-10-02 16:29:18 +02:00
ckadding 69c3ff560e
Clarify restrictions and output 2018-10-02 10:11:57 -04:00
ckadding af5ac6bcdf
Add NULL pointers to constructor init 2018-10-02 09:55:37 -04:00
ckadding 89c0655809
Add input validation 2018-10-02 09:46:53 -04:00
ckadding 3a0cfc1d57
Modifying headers 2018-10-02 09:32:26 -04:00
Axel Kohlmeyer dba8f9c62b
Merge pull request #1137 from dilkins/fast-forward-langevin 
Fast-forward Langevin functionality included in USER-MISC package
 2018-10-02 14:19:37 +02:00
Axel Kohlmeyer ca3a64ea3e fully integrate fix ffl in conventional build processing 2018-10-02 11:25:39 +02:00
Axel Kohlmeyer 4b4f7d6ee0 implement conventions for unique links in docs 2018-10-02 11:25:12 +02:00
Axel Kohlmeyer 66bfdd20d4 fully integrate fix ffl docs into the manual system 2018-10-02 11:24:45 +02:00
Axel Kohlmeyer 990a93f9d9 fix typo in example input 2018-10-02 10:58:28 +02:00
dilkins d5e71e7099 enumeration of flip types 2018-10-02 10:41:55 +02:00
dilkins 14251948f3 LAMMPS coding conventions 2018-10-02 10:18:40 +02:00