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20847 Commits

Author SHA1 Message Date
Christoph Junghans 66994562e6 cmake: bump kokkos to v3.1.01 2020-05-05 11:46:09 -06:00
Axel Kohlmeyer 260e6bafd5
Merge pull request #2064 from akohlmey/next_lammps_version 
Update version strings for the next patch release
 2020-05-04 19:43:12 -04:00
Axel Kohlmeyer 1329603184
Merge pull request #2019 from z-gong/viscosity 
Fix and compute styles for calculating viscosity with periodic perturbation method
 2020-05-04 17:42:31 -04:00
Axel Kohlmeyer 71ab9dc02b
Merge pull request #2049 from rbberger/singularity_container_update 
Singularity container update
 2020-05-04 17:27:54 -04:00
Axel Kohlmeyer 6d0ef85671
Merge pull request #2055 from akohlmey/reaxc-runtime-adjust 
Make MIN_HBONDS define for reax/c configurable via an input option
 2020-05-04 10:28:13 -04:00
Axel Kohlmeyer 48262fd0a9
Merge pull request #2051 from akohlmey/collected-small-changes 
Collected small changes for the next patch release
 2020-05-04 10:06:45 -04:00
Axel Kohlmeyer bed6ad4660
manually incorporate fixes for ave/correlate/long from PR #2066 2020-05-04 08:18:56 -04:00
Axel Kohlmeyer 7295e93e9b
step version strings for the next patch release 2020-05-03 07:28:38 -04:00
Axel Kohlmeyer 61284891ee
add a few more packages to the "most" preset 2020-05-03 05:04:07 -04:00
Axel Kohlmeyer b12b69f6dc
silence compiler warning 2020-05-03 04:55:35 -04:00
Axel Kohlmeyer f1e1644fe1
fix typo that resulted in LAPACK not being properly linked with USER-ATC 2020-05-03 04:55:25 -04:00
Axel Kohlmeyer d811fd0da7
skip building chain.x, if no Fortran compiler is available 2020-05-03 04:23:52 -04:00
Axel Kohlmeyer fdb4ba51da
add patch to VORONOI package external build so it will compile with BSD make 2020-05-03 04:04:02 -04:00
Axel Kohlmeyer f5be3ccab4
add the check for MPI in USER-ATC at the correct location 2020-05-03 03:06:41 -04:00
Axel Kohlmeyer 863b50501c
port MPI stubs workaround to USER-ATC 2020-05-03 02:49:52 -04:00
Axel Kohlmeyer 4bf9c47317
support diskfree option to "fix halt" also on BSD variants 2020-05-03 02:34:40 -04:00
Axel Kohlmeyer e8d4cc424e
use different header for alloca(3) on *BSD 2020-05-03 01:10:04 -04:00
Axel Kohlmeyer fa2a6d7c6b
replace legacy preprocessor tests for linux with POSIX compliant ones 2020-05-03 01:04:52 -04:00
Axel Kohlmeyer d5b9948129
extend FreeBSD preprocessor checks to other BSD flavors 2020-05-03 01:00:01 -04:00
Axel Kohlmeyer 795e2cb133
recover compilation of fix imd on FreeBSD 2020-05-02 16:04:01 -04:00
Axel Kohlmeyer 2b542eacb7
add FreeBSD compatibility 2020-05-02 15:56:24 -04:00
Axel Kohlmeyer 613b8a7596
use static_cast<>() for casting NULL 2020-05-02 06:29:43 -04:00
Axel Kohlmeyer c18efdbfa7
initialize pointers in order of definition 2020-05-02 06:29:12 -04:00
Axel Kohlmeyer 1418ec4ace
make MIN_HBONDS define for reax/c configurable via an input option 2020-05-01 23:22:48 -04:00
Axel Kohlmeyer 8c52032b7a
Merge pull request #1902 from stanmoore1/kk_compute_coord_atom 
Add Kokkos version of compute coord/atom
 2020-05-01 19:36:19 -04:00
Axel Kohlmeyer 53ac67f522
Merge pull request #2053 from stanmoore1/kk_remap_mpi 
Allow Kokkos remap to turn off CUDA-aware MPI
 2020-05-01 19:35:03 -04:00
Axel Kohlmeyer 91d871ec27
Merge pull request #2054 from stanmoore1/kk_cb2a9e4 
Add change missed in #2004
 2020-05-01 19:33:51 -04:00
Stan Moore af3e8b4564 Add change missed in cb2a9e4 2020-05-01 13:25:23 -06:00
Stan Moore f8226508f4 Allow Kokkos remap to turn off Cuda-aware MPI 2020-05-01 12:09:32 -06:00
Stan Moore 0cf5636034 Add missing paramemter to compute_orientorder_atom docs 2020-05-01 08:01:29 -06:00
Stan Moore 6817355a41 Update docs 2020-05-01 07:53:41 -06:00
Richard Berger f9ba4b497f Use ccache on Ubuntu by default 2020-05-01 08:01:17 -04:00
Richard Berger d9e0bc5d94 Add missing packages for legacy build 2020-05-01 05:55:03 -04:00
Aidan Thompson 71159c4af4 Made orientorder check safer 2020-04-30 21:39:37 -06:00
Axel Kohlmeyer 89f119e8aa
avoid segfaults when selecting a subset on MPI ranks that will not have any matching lattice positions to start with 2020-04-30 22:12:07 -04:00
Axel Kohlmeyer d382db1c76
Merge pull request #2015 from jvita/fix-spline-meam-binning 
Fix spline meam binning
 2020-04-30 20:55:49 -04:00
Richard Berger 814f45d756 Add missing symlink 2020-04-30 18:25:25 -04:00
Axel Kohlmeyer 6913e3a6a4
Merge pull request #1760 from lammps/fix-dummy 
added internal fix dummy command to enable more control of fix ordering
 2020-04-30 14:46:22 -04:00
Stan Moore 14322a9907 Allow compute_coord_atom to use Kokkos orientorder 2020-04-30 12:37:05 -06:00
Josh Vita ac45befbb6 Pre-compute 1/h and store 2020-04-30 12:57:59 -05:00
Stan Moore 23c5384b47 Merge branch 'master' of https://github.com/lammps/lammps into kk_compute_coord_atom 2020-04-30 11:34:19 -06:00
Axel Kohlmeyer 6b8f26e8ad
Merge pull request #2046 from stanmoore1/kk_cutneighsq 
Fix rare issue in Kokkos neighlist
 2020-04-30 13:00:51 -04:00
Zheng Gong ae3c804cd2 Minor fix in doc 2020-04-30 19:00:37 +02:00
Axel Kohlmeyer 3ecaf0f336
Merge pull request #2047 from lammps/replica-doc-page 
Clarifying AMD quote from review paper for 3 AMD methods in LAMMPS
 2020-04-30 12:50:01 -04:00
Axel Kohlmeyer 0b02108ba1
add add check to refuse running with 2d systems and document it. 2020-04-30 12:46:16 -04:00
Axel Kohlmeyer 859f644481
make spellchecker and sphinx happy 2020-04-30 12:45:36 -04:00
Axel Kohlmeyer 5062d57ccb
Merge branch 'master' into viscosity 2020-04-30 12:32:06 -04:00
Axel Kohlmeyer c39b71cd1b
Merge pull request #2048 from junghans/cmake_disable_static_lib_install 
cmake: disable installing of static libs
 2020-04-30 12:28:41 -04:00
Zheng Gong 26321d49c4 Update How-to viscosity and put the example together with other viscosity examples. 2020-04-30 17:05:01 +02:00
Stan Moore eba1a15616 Port changes to Kokkos package 2020-04-30 08:44:55 -06:00