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21305 Commits

Author SHA1 Message Date
Steve Plimpton e4d1068c70 flag a couple fixes and their derived clases as incompatible with resetting atom IDs 2020-06-10 16:47:55 -06:00
Steve Plimpton d02363b8fb adding a reset_ids sort option 2020-06-10 16:33:05 -06:00
Axel Kohlmeyer 71d3827cce
Merge pull request #2140 from stanmoore1/kk_depend 
Add missing Kokkos dependency
 2020-06-10 15:50:10 -04:00
Stan Moore 404516060d Add missing Kokkos dependency 2020-06-10 10:49:41 -06:00
Axel Kohlmeyer 0b7f58e674
Merge pull request #2137 from jtclemm/ptemp 
Adding new ptemp keyword to fix/nh
 2020-06-09 19:01:30 -04:00
Axel Kohlmeyer 2f5a8d0937
remove trailing whitespace 2020-06-09 17:28:26 -04:00
jtclemm 3ea39f5a23
Update fix_nh.rst 
Removed mbox commands
 2020-06-09 14:58:25 -06:00
Axel Kohlmeyer 833ebeb0a0
remove \mbox{} macros which are incompatible with `make pdf` 2020-06-09 16:42:26 -04:00
Axel Kohlmeyer c3831f8971
Merge pull request #2126 from vmohles/add-ECO-DF 
Add fix orient/eco to USER-MISC
 2020-06-09 16:41:07 -04:00
Axel Kohlmeyer 32984cb8c4
add reference to LAMMPS slack 2020-06-09 16:06:47 -04:00
Axel Kohlmeyer 1221906ed9
fix whitespace issues 2020-06-09 15:14:49 -04:00
Axel Kohlmeyer ecc142229d
update outputs again 2020-06-09 15:09:45 -04:00
Axel Kohlmeyer fa07f64b81
add missing linefeed 2020-06-09 15:06:13 -04:00
Axel Kohlmeyer 999ed36e6a
update log files for new version 2020-06-09 15:04:53 -04:00
Axel Kohlmeyer bb5b931d78
Merge remote-tracking branch 'github/master' into add-ECO-DF 2020-06-09 14:55:40 -04:00
Axel Kohlmeyer 89fb194f51
update to fix orient/eco from the authors 2020-06-09 14:55:31 -04:00
Axel Kohlmeyer 719936580a
Merge pull request #2135 from akohlmey/cmake-legacy-gpu-conflict 
Handle conflict between conventional build and CMake build in lib/gpu
 2020-06-09 14:26:42 -04:00
jtclemm 4c6c4ac405
Update fix_nh.rst 
Adding linebreaks for legibility
 2020-06-09 12:20:21 -06:00
Richard Berger e47d48eed8
Change output message and use list(APPEND) 2020-06-09 12:10:35 -04:00
Richard Berger 954f728225
Always set CMAKE_LIBRARY_PATH if environment variable LIBRARY_PATH is set 
This resolves issues such as CUDA_CUDA_LIBRARY NOTFOUND if LIBRARY_PATH is
set to the CUDA stubs folder, but ignored by CMake.
 2020-06-09 11:30:54 -04:00
Axel Kohlmeyer 2010cf97a9
add documentation for the cubin header check and explain the reason 2020-06-09 07:41:18 -04:00
Axel Kohlmeyer 78f030a07a
test for *cubin.h files in lib/gpu that conflict with cmake compilation 2020-06-09 07:32:49 -04:00
Axel Kohlmeyer e641671da9
Merge pull request #2132 from akohlmey/collected-bugfixes-and-updates 
Collected bugfixes and updates
 2020-06-08 19:55:34 -04:00
Axel Kohlmeyer 3b1219f0f5
Merge pull request #2133 from ThFriedrich/master 
Added missing and correct a few existing "Syntax" and "Examples" labels in docs
 2020-06-08 19:20:32 -04:00
Axel Kohlmeyer 016629252d
a few more tweaks needed for centos8 and fedora32 2020-06-08 19:18:01 -04:00
Axel Kohlmeyer ac85071bc4
need one more step with ubuntu to allow enabling PPA repos 2020-06-08 16:08:03 -04:00
Axel Kohlmeyer 2668e3deb6
add manual installation of plumed library 2020-06-08 14:39:34 -04:00
Axel Kohlmeyer 8b154cfbf6
must not set *any* communicators in plumed lib when using MPI_STUBS 2020-06-08 10:38:20 -04:00
Axel Kohlmeyer 7512cd3518
Merge branch 'master' of github.com:ThFriedrich/lammps into collected-bugfixes-and-updates 2020-06-08 09:48:21 -04:00
Axel Kohlmeyer ee5e479343
make sure that when unpacking the Nbr struct you convert the index back to the closest image relative to the center atom 2020-06-08 09:33:21 -04:00
Axel Kohlmeyer 2e9859bacf
don't request neighbors of ghosts 2020-06-08 09:29:32 -04:00
Axel Kohlmeyer c90f303a7a
structs are all public by default 2020-06-08 09:28:43 -04:00
Axel Kohlmeyer 942a9e936d
remove changes to upstream 2020-06-08 09:28:22 -04:00
Axel Kohlmeyer d106ed8981
add missing pair_style command to commands overview 2020-06-08 01:49:16 -04:00
thfriedrich 99fcf21a74 Fix "Example" Tag formatting 2020-06-08 04:21:24 +02:00
Axel Kohlmeyer 448bccd138
tweak test epsilons so they pass with -DLAMMPS_BIGBIG 2020-06-07 22:20:46 -04:00
Axel Kohlmeyer e5f937388a
fix bugs with reading restart files when using -DLAMMPS_BIGBIG 2020-06-07 22:14:51 -04:00
Axel Kohlmeyer 864103f93e
fix cut-n-paste bug that crashed LAMMPS on reading molecular data files with -DLAMMPS_BIGBIG 2020-06-07 21:35:06 -04:00
thfriedrich f9cdf0913c Fix Formatting of "Examples" Label 2020-06-07 23:27:02 +02:00
thfriedrich def387c21e Added missing "Syntax" label 2020-06-07 23:01:48 +02:00
Axel Kohlmeyer a9d1932032
update singularity definition files to include kim-api packages 2020-06-07 16:11:26 -04:00
Axel Kohlmeyer dd746f7695
whitespace 2020-06-07 15:59:50 -04:00
Axel Kohlmeyer bbb6f408be
fix syntax issue 2020-06-07 15:56:18 -04:00
Axel Kohlmeyer 4da8ff3d21
avoid division by zero 2020-06-07 15:47:46 -04:00
Axel Kohlmeyer fc1be785fc
port bugfix from fix qtb to fix qbmsst and some output simplification 2020-06-07 15:33:32 -04:00
Axel Kohlmeyer 5c1236084c
correctly compute the size of the maxexchange buffer. we put all fixes into one buffer. 2020-06-07 14:37:20 -04:00
Axel Kohlmeyer db9543ede2
use more common coding patterns, set maxexchange, use correct argument conversion functions 2020-06-07 14:36:41 -04:00
Axel Kohlmeyer cee7cd5fe9
consolidate enumerator for per-atom array data types 2020-06-07 11:44:42 -04:00
Axel Kohlmeyer edc7237f15
more thorough checking if the reaxff force field is consistent. 2020-06-07 10:46:50 -04:00
Axel Kohlmeyer 586f2c00b0
add missing linefeed character 2020-06-07 10:13:35 -04:00