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17576 Commits

Author SHA1 Message Date
Aidan Thompson 74414afdea Added the boxinfo argument 2019-07-08 17:25:23 -06:00
Aidan Thompson 65e281d661 Fixed a few problems with read_dump xyz 2019-07-07 18:00:07 -06:00
Axel Kohlmeyer c00f2adb42
Merge pull request #1544 from akohlmey/collected-small-fixes 
Collected small changes and bugfixes for the next patch release
 2019-07-05 20:33:55 -04:00
Axel Kohlmeyer e123b6f02e
Merge pull request #1550 from ndtrung81/lj96-fixes 
Fixed a bug in lj96/cut/gpu involving missing the special_lj factor
 2019-07-05 15:01:19 -04:00
Trung Nguyen 46a9772a6d Minor clean-up 2019-07-05 12:12:29 -05:00
Trung Nguyen 49f27573a7 Fixed a bug in lj96 involving missing the special_lj factor 2019-07-03 23:44:33 -05:00
Axel Kohlmeyer 6fc5810bb4
with the refactored include handling we can allow include in if/then/else 2019-07-02 01:31:19 -04:00
Axel Kohlmeyer b727f0b126
Merge pull request #1537 from akohlmey/refactor-input-file-handling 
Refactor input file processing flow of control
 2019-07-01 17:28:15 -04:00
Axel Kohlmeyer 63fa63fb1c
Merge pull request #1538 from dsbolin/gran_mods 
Bug fixes to pair granular
 2019-07-01 17:27:55 -04:00
Axel Kohlmeyer f7329c0f43
Merge pull request #1540 from stanmoore1/kk_snap 
Port Recent SNAP changes to Kokkos
 2019-07-01 17:27:34 -04:00
Axel Kohlmeyer 7547e1dae6
make certain that the vector storage and the size_vector variable are consistent in computes 2019-07-01 17:25:02 -04:00
Stan Moore 559c187964 Update SNA::memory_usage() 2019-07-01 08:20:48 -06:00
Stan Moore 61a7730bb5 Merge branch 'master' of github.com:lammps/lammps into kk_snap 2019-07-01 08:14:30 -06:00
Stan Moore a8d4ac74fa Remove temporary ulist variable 2019-07-01 08:13:53 -06:00
Stan Moore e91539d4b5 Cleanup 2019-07-01 08:11:49 -06:00
Axel Kohlmeyer 62bddd47ee
limit number of nested include file levels to 16 2019-07-01 00:01:41 -04:00
Axel Kohlmeyer 33d3bd7a8d
Merge pull request #1547 from rbberger/docs_fix 
Workaround to make formatting of code blocks consistent
 2019-06-30 17:15:25 -04:00
Axel Kohlmeyer 8fdba2ded1
Merge pull request #1546 from stanmoore1/kk_update 
Update Kokkos library in LAMMPS to v2.9.00
 2019-06-30 17:15:06 -04:00
Richard Berger a720aedabc Workaround to make formatting of code blocks consistent 2019-06-28 20:54:10 -04:00
Axel Kohlmeyer 5e3a705911
fix bug caused by a parameter shadowing a class variable 2019-06-28 14:28:45 -04:00
Stan Moore ea2e73119d Update Kokkos library in LAMMPS to v2.9.00 2019-06-28 11:23:24 -06:00
Stan Moore 5eabc82024 Restore lost changes 2019-06-28 10:17:22 -06:00
Stan Moore d918432047 Fix issue with compute_duarray 2019-06-28 09:54:24 -06:00
Stan Moore 73968f10d5 Merge branch 'kk_snap' of ssh://github.com/stanmoore1/lammps into kk_snap 2019-06-28 09:44:36 -06:00
Stan Moore 400af0edac Merge branch 'master' of github.com:lammps/lammps into kk_snap 2019-06-28 09:02:07 -06:00
Axel Kohlmeyer df7c56d881
use suffix compatible pair style matching when looking for ReaxFF pair style 2019-06-28 05:28:54 -04:00
Stan Moore 1e2aeed2ac Remove no-op 2019-06-27 08:53:58 -06:00
Stan Moore 60adaa24cb Remove redundant computation 2019-06-27 08:52:34 -06:00
Axel Kohlmeyer 7f342b1cd0
Merge pull request #1539 from junghans/fix_include_for_ppc64le 
add missing include needed on ppc64le
 2019-06-27 00:26:33 -04:00
Stan Moore 2be0fd6180 Fix GPU issues 2019-06-26 16:22:37 -06:00
Christoph Junghans 8c3d18520d add missing include needed on ppc64le 2019-06-26 10:45:31 -06:00
Stan Moore f1dfcaf514 WIP 2019-06-25 14:47:21 -06:00
Dan S. Bolintineanu e08146c31f Allow twisting torque to be used without rolling torque in pair granular 2019-06-25 12:06:18 -06:00
Axel Kohlmeyer 8fd1aaba7e
Merge pull request #1535 from evoyiatzis/class2 
Implementation of inner/middle/outer compute methods for lj/class2/coul/long
 2019-06-25 06:00:06 -04:00
Axel Kohlmeyer 50e76ff7a1
restore virtual keyword and empty lines in comments 2019-06-25 05:59:29 -04:00
Axel Kohlmeyer 423eebda25
restore header 2019-06-25 05:57:48 -04:00
Axel Kohlmeyer f6842e643e
Merge pull request #1525 from akohlmey/collected-small-changes 
Collected small changes and fixes for the next patch
 2019-06-24 23:55:50 -04:00
Axel Kohlmeyer 5f7c4fb668
Merge pull request #1534 from uihsnv/archlinux_pkg 
Archlinux install documentation
 2019-06-24 23:55:09 -04:00
Axel Kohlmeyer 13237155c8
make processing of Input::file(const char* filename) more like processing an include file 2019-06-24 14:24:54 -04:00
Axel Kohlmeyer 7f26862f98
simplify nested include file handling 
# Conflicts:
#	src/input.h
 2019-06-24 14:16:51 -04:00
Axel Kohlmeyer 826a14f54a
add workaround for handline include files 
# Conflicts:
#	src/input.h
 2019-06-24 14:16:00 -04:00
Axel Kohlmeyer a36d2573cf
make certain, we are not mixing cutoff and long-range coulomb when looking cutoffs 2019-06-24 09:10:00 -04:00
Axel Kohlmeyer 8b49cac86a
correct dimensionality of cut_coul property in Pair::extract() 2019-06-24 09:09:22 -04:00
Vishnu V. Krishnan 2159a8c44a
Arch specific words 2019-06-24 16:14:29 +05:30
Axel Kohlmeyer 3e93881e44
store compute_tally array in restart and read it back. fix memory leak. 2019-06-24 05:28:54 -04:00
Axel Kohlmeyer 171d74f2f2
remove class member name clashes. Pointers contains `infile` so we rename other uses to `inpfile` 2019-06-23 16:43:54 -04:00
Evangelos Voyiatzis f31faafeec
modification in the doc file of lj/class2 style 2019-06-23 20:18:39 +02:00
Evangelos Voyiatzis 3b6cc29f64
Implementation of inner/middle/outer compute methods for lj/class2/coul/long 2019-06-23 20:16:25 +02:00
Vishnu V. Krishnan 58f9380c45
Archlinux install documentation 
Link to #1495
 2019-06-22 19:46:21 +05:30
Axel Kohlmeyer f190647ab4
use snprintf() instead of sprintf() to avoid buffer overflows when copying style names 2019-06-21 21:23:20 -04:00