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18217 Commits

Author SHA1 Message Date
Axel Kohlmeyer 415698d570
update examples/README 2019-09-19 13:53:54 -04:00
Mary Alice Cusentino e847777e43 Added W-Be example to example/snap folder 2019-09-18 14:34:20 -06:00
Axel Kohlmeyer 572235e66a
Merge pull request #1660 from tanmoy7989/reorder_remd_traj 
python tool to reorder replica traj
 2019-09-17 17:29:50 -04:00
Axel Kohlmeyer 28b634f20d
some more whitespace cleanup 2019-09-17 16:10:32 -04:00
Axel Kohlmeyer fd63b08f99
Merge branch 'reorder_remd_traj' of github.com:tanmoy7989/lammps into reorder_remd_traj 
# Conflicts:
#	tools/replica/reorder_remd_traj.py
 2019-09-17 16:09:13 -04:00
Axel Kohlmeyer 636a8aaef9
whitespace cleanup, mention pip install --user 2019-09-17 16:06:12 -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
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
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
Aidan Thompson 790d7d9fae Added log files and updated README 2019-09-13 15:59:25 -06:00
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 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
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 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
Axel Kohlmeyer f34f133f7d
bugfix for pair style lubricate when used with walls 2019-09-09 18:03:43 -04:00
tanmoy.7989 cde16580c0 fixed alphabetical ordering in Tools.txt and added a line highlighting the tool in temper.txt 2019-09-09 14:15:05 -07:00
Axel Kohlmeyer 493f1cf65b
correct overlapping definitions of bitmask flags 2019-09-09 15:33:56 -04:00
Stan Moore 345d6cc7fe Compute pe doesn't touch atom data 2019-09-09 12:29:46 -06:00
Stan Moore fb0dee49a2 Small changes to base dihedral_harmonic class 2019-09-09 12:06:52 -06:00
Stan Moore c36c4d50cc Add Kokkos verison of dihedral_harmonic 2019-09-09 11:16:31 -06:00
Stan Moore 51786a459f Add support for HPE MPI to Kokkos package 2019-09-09 10:14:30 -06:00
Ed b08b3b90da Adjusted compute_bond_local to allow components of force to be obtained 2019-09-09 14:43:34 +01:00
tanmoy.7989 91a1971977 added a line to tools/README and fixed the alphabetical ordering in docs 2019-09-09 02:04:59 -07:00
tanmoy.7989 f41a1f8303 vectorized in parts and made changes as suggested by evoyiatzis 2019-09-08 10:43:22 -07:00
tanmoy.7989 bbb0f5740e link to data.peptide was deleted by me by mistake. Now that it's re-added, I revoked (un-necessary) changes I made since to the in.peptide input script 2019-09-06 11:18:33 -07:00
Axel Kohlmeyer ce02cb58a5
replace explicit potential files with links to the potentials folder 2019-09-06 13:37:49 -04:00
Axel Kohlmeyer 82423ff4e0
re-add link to data.peptide file, which got deleted somehow 2019-09-06 13:25:31 -04:00
jrgissing e40a710f04 comm_modify docs tweak 
comm_modify cutoff usage clarification, when using restart files
 2019-09-06 01:38:17 -06:00
Jacob Gissinger 9ba26a3145
Merge pull request #54 from lammps/master 
rebase
 2019-09-06 01:30:04 -06:00
tanmoy.7989 718567f0c0 merging after deleting data.peptide per PR 1660 2019-09-05 21:25:13 -07:00
tanmoy.7989 4fdece59a5 (a)fixed bz2 import, (b)linked to data.peptide in examples/peptide, (c)added a runlog 2019-09-05 21:19:57 -07:00
Axel Kohlmeyer bb0225c02e
clear svector for every invocation. document changes 2019-09-05 14:29:10 -04:00