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21042 Commits

Author SHA1 Message Date
Axel Kohlmeyer 14fb49c1cb
Merge pull request #2068 from junghans/cmake_enable_chain.x 
cmake: enable Fortran before checking for the compiler
 2020-05-05 18:36:08 -04:00
Christoph Junghans 66994562e6 cmake: bump kokkos to v3.1.01 2020-05-05 11:46:09 -06:00
Christoph Junghans fe62e1dbc9 latte: bump to v1.2.2 2020-05-05 10:51:11 -06:00
Axel Kohlmeyer fc7b1dc4fd
Merge branch 'cmake_enable_chain.x' of github.com:junghans/lammps into cmake_enable_chain.x 2020-05-05 11:27:40 -04:00
Axel Kohlmeyer b933538dfa
tweak tbbmalloc search path for intel 19.1 compiler 2020-05-05 11:27:19 -04:00
Christoph Junghans 8a114fca97 cmake: include where it is used 2020-05-05 08:53:49 -06:00
Axel Kohlmeyer 9708b58939
check for fortran instead of directly enabling it 2020-05-05 10:41:18 -04:00
Axel Kohlmeyer bcd50646b4
don't enable fortran if the generator does not support it. 2020-05-05 10:23:04 -04:00
Christoph Junghans b5af7da2c6 cmake: enable Fortran before checking for the compiler 2020-05-05 07:10:42 -06:00
Michael Brown ec0939751e Conventional Makefile cleanup. 2020-05-05 03:27:08 -07:00
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
Axel Kohlmeyer ab1ecdccfc
fix typo in comment 2020-05-01 14:34:35 -04:00
Axel Kohlmeyer 3ccab20e9e
add new false positives 2020-05-01 14:34:27 -04:00
Axel Kohlmeyer 5cb9d12538
whitespace cleanup 2020-05-01 14:34:20 -04:00
Stan Moore f8226508f4 Allow Kokkos remap to turn off Cuda-aware MPI 2020-05-01 12:09:32 -06:00
Steve Plimpton 8e32f623f1 reformatted table for per-atom fields 2020-05-01 11:48:08 -06:00
Steve Plimpton a72f034b72 Merge branch 'atomvec-custom' of github.com:lammps/lammps into atomvec-custom 2020-05-01 09:48:11 -06:00
Steve Plimpton 807b0fce7e fix broken doc page links to new fix sph commands 2020-05-01 09:48:01 -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
Axel Kohlmeyer 6659946de1
fix more warnins and 64-bit issues 2020-05-01 08:50:07 -04:00
Axel Kohlmeyer 4930389ea4
propagate bugfix in fix omp to OpenMP pragma 2020-05-01 08:38:36 -04:00
Axel Kohlmeyer adc04f87f6
whitespace fixes 2020-05-01 08:24:24 -04:00
Richard Berger f9ba4b497f Use ccache on Ubuntu by default 2020-05-01 08:01:17 -04:00