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18616 Commits

Author SHA1 Message Date
Axel Kohlmeyer 8ff6122560
correct documentation of improper style fourier 2019-09-17 14:48:11 -04:00
Michael Brown 5cf0a5bf6d USER-INTEL: Reverting whitespace in Makefiles from last changes. 2019-09-17 09:31:51 -07:00
W. Michael Brown 22f0ca7440
Merge branch 'master' into user-intel-g2s 2019-09-17 19:30:11 -07:00
Axel Kohlmeyer 7f037b6c30
some more whitespace cleanup 2019-09-17 12:05:04 -04:00
Axel Kohlmeyer 27f9ae1017
evil tab removal 2019-09-17 08:37:32 -04:00
Axel Kohlmeyer 0c9697a685
documentation whitespace cleanup 2019-09-17 08:35:20 -04:00
Axel Kohlmeyer b2c6244b79
fix typos 2019-09-17 08:24:40 -04:00
Axel Kohlmeyer fb7a439cd2
Merge pull request #1662 from akohlmey/hybrid-svector-fix 
Fix bugs in handling of local pair property computes with hybrid pair styles
 2019-09-17 08:21:15 -04:00
Axel Kohlmeyer 3e4f1d1cb8
replace tabs 2019-09-17 08:02:30 -04:00
Michael Brown 66ddcd86a3 USER-INTEL: Explictly disabling G2S opts to improve lj/cut, eam, and dpd performance. Removing -fno-alias flag from Makefiles due to issues with 2019 compilers and adding explicit _noalias qualifier for some variables to compensate. 2019-09-17 02:50:37 -07:00
Axel Kohlmeyer f81c1aae26
Merge branch 'master' into hybrid-svector-fix 2019-09-16 22:28:48 -04:00
Axel Kohlmeyer 357ca4605c
Merge pull request #1677 from athomps/update-steinhardt-example 
Added log files and updated README
 2019-09-16 21:11:55 -04:00
charlie sievers 971f4763e3 removed text referencing removed graphs 2019-09-16 16:36:50 -07:00
Axel Kohlmeyer e51e25882b
Merge branch 'master' to clear KOKKOS CI failures 2019-09-16 16:39:50 -04:00
Axel Kohlmeyer d357259cc4
Merge pull request #1669 from stanmoore1/kk_ports 
Port misc files to Kokkos
 2019-09-16 16:35:55 -04:00
charlie sievers c1eff7d576 fix misplaced fix_langevin_kokkos 2019-09-14 11:02:42 -07:00
charlie sievers 0366a5aae9 Fix langevin changed <utils.h> to utils.h 2019-09-14 00:13:05 -07:00
charlie sievers 09b6794631 Updated fix langevin errors and warnings as well as associated doc files. Updated fix langevin kokkos errors and warnings as well as associated doc files 2019-09-13 23:25:48 -07:00
Aidan Thompson 790d7d9fae Added log files and updated README 2019-09-13 15:59:25 -06:00
Axel Kohlmeyer c37d001178
fix stupid typo 2019-09-13 16:13:16 -04:00
Oliver Henrich 7cf9ef42a2 Enabled unique base-pairing 2019-09-13 20:06:09 +01:00
Axel Kohlmeyer c1e7294b42
Merge branch 'master' into kk_ports 2019-09-13 12:30:53 -04:00
Axel Kohlmeyer e8f94447f7
Merge branch 'master' into hybrid-svector-fix 2019-09-13 12:28:45 -04:00
Axel Kohlmeyer d62ef0df82
add omitted cmake entries for recent KOKKOS package changes 2019-09-13 12:26:07 -04:00
Axel Kohlmeyer 4593e159ef
update docs to indicate KOKKOS support for dihedral style harmonic 2019-09-13 12:25:23 -04:00
Axel Kohlmeyer 5a07db8465
tweak docs for dump_modify units command some more 2019-09-13 12:07:39 -04:00
Axel Kohlmeyer 0a176d48d8
clarify that each created file will have the ITEM: UNITS lines 2019-09-13 11:59:55 -04:00
Axel Kohlmeyer ca301f040b
add missing include for compiling with intel compilers without TBB 2019-09-13 09:47:02 -04:00
Axel Kohlmeyer 548fd40e9a
make certain that nvalues class member is initialized 2019-09-13 09:15:39 -04:00
Axel Kohlmeyer 7386956dc5
remove misspelled word from false positives list 2019-09-13 08:52:09 -04:00
Axel Kohlmeyer be0587eab5
Merge pull request #1670 from akohlmey/fix-rigid-nh-no-extended 
Consolidate constants and enumerators across rigid fix styles
 2019-09-13 08:04:16 -04:00
Axel Kohlmeyer 1f9decadf8
fix typo 2019-09-13 08:03:02 -04:00
charlie sievers c26b1d1839 fixed indentations in fix_langevin.cpp 2019-09-12 16:50:42 -07:00
charlie sievers a948a34f8a added false positive, removed graphs from examples, updated langevin kokkos, improved diff readability in langevin 2019-09-12 16:34:15 -07:00
Axel Kohlmeyer be38ef0eb0
make native dump reader compatible with dump files containing ITEM: UNITS 2019-09-12 15:26:02 -04:00
Axel Kohlmeyer 0c52a7ed70
update documentation 2019-09-12 15:23:15 -04:00
Axel Kohlmeyer b9af05d7f4
add dump style local/gz to COMPRESS packages 2019-09-12 14:38:09 -04:00
Axel Kohlmeyer e413aaf217
add support for optionally including unit information in standard dump files 2019-09-12 14:37:42 -04:00
Axel Kohlmeyer fa164fffba
explain new semantics for accessing pN for hybrid styles 2019-09-12 13:59:05 -04:00
Axel Kohlmeyer 1e0cd0b202
separate out svector handling to new virtual functions, so it can be handled differently for pair styles hybrid and hybrid/overlay 2019-09-12 12:30:22 -04:00
Axel Kohlmeyer 5d0c86be48
add omitted cmake entries for recent KOKKOS package changes 2019-09-12 07:33:22 -04:00
Axel Kohlmeyer 1631ecb3fe
integrate pair style local density into manual builds 2019-09-11 14:18:27 -04:00
Axel Kohlmeyer ae1054a243
change formatting so that sphinx is happier 2019-09-11 14:17:53 -04:00
Axel Kohlmeyer ce7c3e6864
Merge pull request #1648 from athomps/add_w_l_orientorder 
Add w l orientorder
 2019-09-11 14:08:33 -04:00
Axel Kohlmeyer df63a53788
Merge pull request #1650 from stanmoore1/kk_minimize 
Add Kokkos version of minimize
 2019-09-11 14:04:47 -04:00
Axel Kohlmeyer 102db258bc
Merge pull request #1667 from edwardsmith999/master 
Adjusted compute_bond_local to allow components of force to be obtained.
 2019-09-11 14:02:09 -04:00
Axel Kohlmeyer 07cda306a6
Merge pull request #1668 from stanmoore1/kk_hpe 
Add support for HPE MPI to Kokkos package
 2019-09-11 14:00:24 -04:00
Axel Kohlmeyer d918b17ee7
Merge pull request #1664 from jrgissing/comm_modify-docs-tweak 
Comm modify docs tweak
 2019-09-11 13:58:17 -04:00
Ed 34f73fddfe Added a missing break statement in fz component 2019-09-11 11:59:59 +01:00
charlie sievers 1e8e34f33d appended fix_langevin.txt documentation 2019-09-10 17:34:49 -07:00