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17336 Commits

Author SHA1 Message Date
Axel Kohlmeyer 4243af30d7
properly store 64-bit integers for next_reneighbor into double type buffers for restarts of fixes 
also store number of attemps and number of successes in restart and retrieve those from it
 2019-05-31 00:23:12 -04:00
Axel Kohlmeyer 9d51ee17b0
change the default for gcc 9.x and beyond to not enable OpenMP by default even if it is found to be supported 
this is so that using CMake by default will compile LAMMPS, since gcc 9.x
expects different sharing semantics for constants than previous versions.
 2019-05-30 22:23:50 -04:00
Axel Kohlmeyer c903a110fe
fix typo 2019-05-30 18:36:09 -04:00
Axel Kohlmeyer 02e7dd5716
also allow %e in format variables of suffix 2019-05-30 14:52:26 -04:00
Axel Kohlmeyer 1a5c3c6dcb
add check that allows only %f and %g conversions in variable format strings 2019-05-30 14:46:07 -04:00
Axel Kohlmeyer daac3f7102
Merge pull request #1419 from akohlmey/report-uninstalled-pkg-style 
Improved error messages when a style is not found
 2019-05-30 06:34:56 -04:00
Axel Kohlmeyer 3bf0a4ba63
Merge pull request #1474 from stanmoore1/nl_mem 
Don't reallocate views every time in neigh_bond_kokkos
 2019-05-30 06:30:54 -04:00
Axel Kohlmeyer 9cc16c4f33
Merge pull request #1479 from akohlmey/fixup_pair_quip 
Correctly and fully support pair style hybrid and hybrid/overlay for pair style quip
 2019-05-30 06:30:10 -04:00
Axel Kohlmeyer 8dcd6fc48c
provide alternative to gettimeofday() for MSVC compilation 2019-05-29 20:13:26 -04:00
Axel Kohlmeyer a48f1cbf00
fix spelling error 2019-05-29 20:07:00 -04:00
Axel Kohlmeyer d3cbccff35
whitespace cleanup 2019-05-29 14:42:18 -04:00
Axel Kohlmeyer 29d36ffec0
error out when not using metal units with QUIP 2019-05-29 14:40:09 -04:00
Axel Kohlmeyer fec2f8f69b
update docs for fully supporting hybrid styles 2019-05-29 14:39:45 -04:00
Axel Kohlmeyer c0cfceb95c
fix off-by-one errors 2019-05-29 14:03:00 -04:00
Axel Kohlmeyer 12fcf5f5ef
properly set up pair style quip for hybrid and hybrid/overlay 2019-05-29 14:00:33 -04:00
Axel Kohlmeyer cb8d89855d
remove limitation to hybrid/overlay 2019-05-29 13:59:51 -04:00
Axel Kohlmeyer c8d50c04a4
avoid memory leak and initialize class member pointers 2019-05-29 10:12:24 -04:00
jrgissing e3e5a962b0 bond/react memory: correctly delete internal groups 
internally-created groups should be deleted when unfixing bond/react
groups should not be deleted when LAMMPS exits (because they already have been)
 2019-05-28 21:40:01 -06:00
jrgissing e133c60ff5 bond/react docs: better English 2019-05-26 20:28:28 -06:00
jrgissing 97be57be7b additional topology overflow check for reactions 2019-05-26 15:53:49 -06:00
Jacob Gissinger 5523c9e7f6
Merge pull request #48 from lammps/master 
rebase
 2019-05-26 15:42:13 -06:00
Axel Kohlmeyer e82e1c695a
correct links in package documentation 2019-05-24 19:45:48 -04:00
Stan Moore 2ee02cfadd Don't reallocate views every time in neigh_bond_kokkos 2019-05-24 11:27:09 -06:00
Axel Kohlmeyer cfad0634ac
Merge pull request #1465 from akohlmey/collected-minor-changes 
Collected small changes and bugfixes
 2019-05-21 16:55:19 -04:00
Axel Kohlmeyer bd05228c71
Merge pull request #1464 from akohlmey/group-group-coord-num 
Add option to restrict coordination number by group
 2019-05-21 16:55:05 -04:00
Axel Kohlmeyer 0f1e4b0504
Merge pull request #1467 from stanmoore1/eam_kk 
Fix bug in pair_style eam/alloy/kk and pair_style eam/fs/kk
 2019-05-21 16:54:51 -04:00
Axel Kohlmeyer d0c6484fb0
add false positive 2019-05-20 15:15:51 -04:00
Axel Kohlmeyer 0349e9fee9
update/correct list of example folders 2019-05-20 15:08:33 -04:00
Axel Kohlmeyer 55116db8fb
avoid segfault and print more meaningful error message with empty lines in coeff sections 2019-05-20 14:15:04 -04:00
Stan Moore 1041934568 Fix bug in pair_eam_alloy_kokkos and pair_eam_fs_kokkos 2019-05-20 10:01:40 -06:00
Axel Kohlmeyer 50082c287d
sphinxcontrib-spelling has been updated for Sphinx 2.x. remove enforcing to use old version 2019-05-18 15:41:38 -04:00
Axel Kohlmeyer e3823a521c
remove leftover references to removed MEAM package 2019-05-18 15:36:13 -04:00
Axel Kohlmeyer 35bb2ac2a3
fix typo 2019-05-18 09:25:20 -04:00
Axel Kohlmeyer c7eb9a8626
there really isn't a problem with calling this compute multiple times 2019-05-17 15:26:35 -04:00
Axel Kohlmeyer fb8d31422d
fix typo 2019-05-16 09:06:17 -04:00
Axel Kohlmeyer 27a2d0cbd4
add option to restrict coordination number by group 2019-05-16 08:55:03 -04:00
Axel Kohlmeyer 7b264d35fa
remove dead code 2019-05-15 14:53:51 -04:00
Axel Kohlmeyer 267782d689
Merge pull request #1459 from akohlmey/next-patch-release 
Step version string for next patch release
 2019-05-14 21:30:28 -04:00
Axel Kohlmeyer f2b293d93b
Merge pull request #1460 from akohlmey/collected-small-changes 
Some more small changes
 2019-05-14 17:55:36 -04:00
Axel Kohlmeyer 6e842ba84a
fix typo 2019-05-14 17:36:26 -04:00
Axel Kohlmeyer 30dc7f70b5
correct repeated words in docs 2019-05-14 17:13:46 -04:00
Axel Kohlmeyer 98702cc0b9
Merge pull request #1461 from lammps/doc-tweak-hyper 
add missing formatting info
 2019-05-14 17:10:23 -04:00
Steve Plimpton 67532684f9 add missing formatting info 2019-05-14 14:02:54 -06:00
Axel Kohlmeyer 2c51511325
update logfiles for SPIN package with cubic anisotropy 2019-05-14 15:49:41 -04:00
Axel Kohlmeyer 1d5ada136a
should set one_coeff flag to 1 in potentials requiring 'pair_coeff * *' 2019-05-14 15:24:37 -04:00
Axel Kohlmeyer 4a4dcef7b7
whitespace cleanup in pair style e3b 2019-05-14 15:24:37 -04:00
Axel Kohlmeyer 4dc90b367e
Merge pull request #1458 from wmbrownIntel/user-intel-bigbig 
USER-INTEL: Changes to support LAMMPS_BIGBIG in USER-INTEL + fixed check for per-atom virials + fixed check for exclusion with offload.
 2019-05-14 15:09:06 -04:00
Axel Kohlmeyer 091dbfa265
Merge pull request #1457 from julient31/fix_cubic_aniso 
Adding a cubic anisotropy in the SPIN package, documentation corrections
 2019-05-14 15:08:21 -04:00
Axel Kohlmeyer a26dc1b356
allow using -DLAMMPS_BIGBIG also with CMake 2019-05-14 14:35:41 -04:00
Axel Kohlmeyer d8fb17e2cb
Step version string for next patch release 2019-05-14 10:01:43 -04:00