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21180 Commits

Author SHA1 Message Date
Richard Berger db46521d64
Add utils::count_words and utils::trim_comment 2020-05-20 15:53:08 -04:00
Richard Berger 807130c771
Replace AtomVec::tokenize and use Tokenizer 2020-05-20 15:50:10 -04:00
Richard Berger d41927b056
Add Tokenizer class 2020-05-20 15:49:02 -04:00
Axel Kohlmeyer 8691579def
Merge pull request #2098 from lammps/unittest 
Add first part of an integrated unit test framework
 2020-05-20 15:44:52 -04:00
Axel Kohlmeyer 5281dea651
Merge pull request #2095 from stanmoore1/kk_snap_beta 
Fix redundant computation in Kokkos Pair SNAP on GPUs
 2020-05-20 15:30:17 -04:00
Axel Kohlmeyer 8bc2c4748c
add option to test main program to override the value of the INPUT_FOLDER variable 2020-05-20 15:23:32 -04:00
Axel Kohlmeyer 917b7dd4fa
move definition of the INPUT_FOLDER variable from header to implementation file 2020-05-20 15:22:43 -04:00
Axel Kohlmeyer 58ca1dcf8e
Merge pull request #2094 from akohlmey/collected-small-changes 
Collected small changes and bug fixes for the next patch release
 2020-05-20 14:33:34 -04:00
Axel Kohlmeyer c50bd25d42
Merge pull request #2093 from junghans/lammps_cleanup 
remove fftw_cleanup() from main()
 2020-05-20 14:26:41 -04:00
Axel Kohlmeyer 2536076ce9
cosmetic changes for consistent source formatting 2020-05-20 07:40:37 -04:00
Axel Kohlmeyer 2712a20f91
build common unit test sources into a static library and link with it 2020-05-20 07:32:32 -04:00
Richard Berger 76fb797264
Simplify tests 2020-05-20 04:12:48 -04:00
Richard Berger 5533b9233f
Fix indentation 2020-05-20 02:48:02 -04:00
Richard Berger ad6ae7317e
Use std::make_pair 2020-05-20 02:45:16 -04:00
Richard Berger 34456294dd
Cleanup 2020-05-20 02:03:00 -04:00
Richard Berger 46e0c8b6b7
Remove duplicated read_yaml_file function 2020-05-20 01:32:50 -04:00
Richard Berger 73e766b933
Remove another unneeded class 2020-05-20 01:30:34 -04:00
Richard Berger 50d4cf210c
Remove unnecessary classes 2020-05-19 23:37:11 -04:00
Richard Berger c0acb3a438
Remove multiple definitions of STRINGIFY 2020-05-19 23:15:22 -04:00
Axel Kohlmeyer c04a71a239
add unit test framework for pair, bond, angle styles from progguide branch 2020-05-19 22:24:31 -04:00
Axel Kohlmeyer 1517daeaed
add support for extracting r0 array to bond style zero 2020-05-19 21:54:50 -04:00
Axel Kohlmeyer 16ce10aefc
the first argument to Bond::extract() should be `const char *` not `char *`. 2020-05-19 21:54:31 -04:00
Axel Kohlmeyer 5827f69da5
OpenMPI's "sm" transport layer has gone from some newer versions. use "tcp" as lowest common denominator 2020-05-19 20:25:53 -04:00
Axel Kohlmeyer 48a9e0d732
consolidate setting CMake policy CMP0074 into main cmake file 2020-05-19 15:20:41 -04:00
Axel Kohlmeyer 16db223d03
update test for whether to set CMake policy CMP0074 is needed. 2020-05-19 11:53:47 -04:00
Axel Kohlmeyer ffaa77af6b
reintroduce bugfix for bessel function distributed random numbers 2020-05-19 09:02:17 -04:00
Axel Kohlmeyer 4ac7a26fe1
add support for extracting r0 array to bond style zero 2020-05-18 19:37:54 -04:00
Axel Kohlmeyer 6b1dbe2393
the first argument to Bond::extract() should be `const char *` not `char *`. 2020-05-18 18:15:10 -04:00
Axel Kohlmeyer 93fe33553a
need to set CMake policy CMP0074 to NEW behavior also for finding TBB Malloc 2020-05-18 17:50:28 -04:00
Axel Kohlmeyer 8395ec9e43
avoid segfault with eam/intel when using it with a hybrid pair style 2020-05-18 14:31:57 -04:00
Stan Moore c67ca88b04 Fix redundant computation in SNAP on GPUs 2020-05-18 08:42:30 -07:00
Axel Kohlmeyer 9ed2824de8
add missing coulomb tabulation to pair style lj/class2/coul/long 2020-05-15 22:14:08 -04:00
Axel Kohlmeyer dc74fac4d3
silence compiler warning 2020-05-15 20:04:49 -04:00
Christoph Junghans fa7319e626 drop fftw_cleanup() completely 2020-05-15 16:57:44 -06:00
Axel Kohlmeyer b1ee9ad1fe
Merge pull request #2091 from stanmoore1/kk_summit 
Rename Kokkos Makefile
 2020-05-15 17:39:53 -04:00
Axel Kohlmeyer d39457e46e
Merge pull request #2092 from lammps/omega-angmom 
Initialize omega and angmom when reading a data file
 2020-05-15 17:20:54 -04:00
Christoph Junghans 6f0a56c176 cmake: fftw is now a private dep 2020-05-15 13:42:51 -06:00
Christoph Junghans 58b304be62 move fftw_cleanup() into LAMMPS::cleanup() 2020-05-15 13:30:55 -06:00
Steve Plimpton f1a9eab5da initialze omega and angmom when read data file 2020-05-15 13:07:34 -06:00
Stan Moore 1d52e7f243 Rename Kokkos Makefile 2020-05-15 12:19:16 -06:00
Axel Kohlmeyer 37442ca5cf
fix bug in USER-OMP with "pair_modify compute no" and "kspace_modify compute no" 2020-05-15 08:06:23 -04:00
Axel Kohlmeyer e36d2ce3e6
Do not use -ffast-math by default. Too large a chance of miscompiled code. 2020-05-14 20:48:43 -04:00
Axel Kohlmeyer 87c34fb144
dihedral base class did not initialize suffix_flag member. 2020-05-14 20:48:21 -04:00
Axel Kohlmeyer 20ad924a54
Merge pull request #2082 from stanmoore1/kk_bigint 
Fix 32-bit integer overflow in Kokkos neighlist build on GPUs
 2020-05-11 20:55:14 -04:00
Axel Kohlmeyer 040cbe378c
Merge pull request #2080 from akohlmey/collected-small-changes 
Collected small changes for the next patch release
 2020-05-11 20:37:59 -04:00
Axel Kohlmeyer 3d0186987d
simplify 2020-05-11 18:31:07 -04:00
Axel Kohlmeyer a6cfe8f642
update Kokkos related documentation about JIT compilation and UVM. 2020-05-11 18:07:51 -04:00
Axel Kohlmeyer af1aa03446
Merge pull request #2074 from akohlmey/singularity-update 
Updates for singularity definition files
 2020-05-11 17:44:14 -04:00
Stan Moore b1ac51f721 Fix 32-bit integer overflow in Kokkos neighlist build 2020-05-11 15:11:24 -06:00
Axel Kohlmeyer 23c55b0046
fix "use of class after delete" bug 2020-05-11 16:23:04 -04:00