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22773 Commits

Author SHA1 Message Date
Axel Kohlmeyer fa13e23f7a
add atomic test for gauss pair style 2020-08-27 17:41:25 -04:00
Axel Kohlmeyer fdb726629f
revert "fix" for pair style beck/gpu and correct beck and beck/omp instead 
we should consistently apply factor_lj for both, force and energy, or not
 2020-08-27 17:14:05 -04:00
Axel Kohlmeyer a4f1be8fe3
Merge branch 'master' into gpu-bugfix 2020-08-27 17:05:26 -04:00
Trung Nguyen e4e15157f8 Fixed bugs in the GPU kernels of pair styles beck/gpu and gauss/gpu involving factor_lj 2020-08-26 23:41:00 -05:00
Axel Kohlmeyer d00807ee9a
Merge pull request #2311 from stanmoore1/kk_update_3.2 
Update Kokkos library in LAMMPS to v3.2
 2020-08-26 15:35:25 -04:00
Axel Kohlmeyer aeb3e20385
Merge pull request #2307 from Vsevak/zbl_reduce_declaration 
Fix NaN in GPU-accelerated Tersoff styles with OpenCL backend
 2020-08-26 13:56:49 -04:00
Axel Kohlmeyer 629ead6348
Merge pull request #2309 from lammps/doxygen-integration 
Add doxygen and graphviz processing into the documentation build
 2020-08-26 13:05:00 -04:00
Stan Moore 50b8b1bf60 Fix Kokkos HIP compile error 2020-08-26 11:45:24 -05:00
Axel Kohlmeyer 94db627ba5
fix formatting issue 2020-08-26 12:09:43 -04:00
Axel Kohlmeyer b4403de026
add false positive 2020-08-26 12:09:35 -04:00
Christoph Junghans d40b658644 cmake: update kokkos version/checksum 2020-08-26 10:05:14 -06:00
Axel Kohlmeyer 8137ada848
Merge branch 'collected-small-changes' into doxygen-integration 2020-08-26 11:51:45 -04:00
Axel Kohlmeyer bdc952ac88
Merge branch 'master' into collected-small-changes 2020-08-26 11:51:05 -04:00
Axel Kohlmeyer f89a0f9fe3
must not try to delete computes if they have not been created and their ids not yet set 2020-08-26 11:50:20 -04:00
Axel Kohlmeyer c8af729701
Merge branch 'master' into collected-small-changes 2020-08-26 11:49:29 -04:00
Axel Kohlmeyer 4ad68c98a0
Merge pull request #2196 from jibril-b-coulibaly/mindlin_rescale 
Implement force history in Mindlin granular pair styles
 2020-08-26 11:42:06 -04:00
Axel Kohlmeyer e2fd95d8ed
Merge pull request #2240 from jrgissing/bond/react-reset_mol_ids 
support molecule ID resets in fix bond/react
 2020-08-26 10:56:21 -04:00
Axel Kohlmeyer 7ab6def2ca
update list of Kokkos GPU archs in manual as well 2020-08-26 03:49:59 -04:00
Axel Kohlmeyer abbbb0ab06
remove trailing whitespace 2020-08-26 03:42:50 -04:00
Axel Kohlmeyer aa6dec84ed
update list of Kokkos supported architectures 2020-08-26 03:42:42 -04:00
Stan Moore b8f59fd37c Update from master 2020-08-25 20:29:03 -06:00
Stan Moore 4d90c2b74b Update Kokkos library in LAMMPS to v3.2 2020-08-25 20:21:48 -06:00
Richard Berger 1c10aa6a4d
GIFs are only supported in HTML 2020-08-25 17:15:34 -04:00
Richard Berger c256f2331f
JPG folder is no longer needed in HTML output 2020-08-25 16:59:39 -04:00
Richard Berger ae5c0bd8d1
Remove targets to JPG images 2020-08-25 16:44:50 -04:00
Richard Berger 3a638440a4
Add missing PDF folder 2020-08-25 16:12:09 -04:00
Axel Kohlmeyer 80e07c69f0
add part of developer guide as to showcase the integration of the programmer guide 2020-08-25 15:07:09 -04:00
Richard Berger df8fb26272
Refactor changes to documentation build 
- Added CMake variables for readability
- Moved Mathjax files to _static to avoid special copy logic
- Moved JPG/lammps-logo.png to _static to avoid special copy logic
- Removed dead CMake code
 2020-08-25 13:41:31 -04:00
Axel Kohlmeyer 14b66d1f84
tweak test tolerance of reax/c tests for running on ubuntu 18.04 2020-08-25 12:15:19 -04:00
Axel Kohlmeyer 024e4c5f21
make formatting and doxygen decorations for utils functions consistent 2020-08-24 20:55:13 -04:00
Axel Kohlmeyer 3f685c346f
add doxygen integration with conventional and cmake doc build 2020-08-24 17:58:37 -04:00
Axel Kohlmeyer dc241abb85
Merge pull request #2305 from akohlmey/next_patch_version 
Update version strings for updated patch release
 2020-08-24 13:46:50 -04:00
Axel Kohlmeyer 93e4ed9770
Merge pull request #2304 from akohlmey/collected-small-changes 
Collected small changes for the next patch release
 2020-08-24 11:43:42 -04:00
Axel Kohlmeyer 7e1a3bd4d5
Merge pull request #2302 from akohlmey/consistent-doc-headers 
Consistent subsection headers for commands
 2020-08-24 10:52:09 -04:00
Axel Kohlmeyer 47a44732e7
add test for fix restrain 2020-08-23 15:29:58 -04:00
Axel Kohlmeyer 8f5e8300ea
fix typos in fix restrain docs 2020-08-23 15:29:49 -04:00
Vsevak 0842911cd8 Rename local buffers 'red_acc' in lal_tersoff* 
Rename __local red_acc in lal_tersoff
 2020-08-23 22:22:28 +03:00
Jacob Gissinger 10080079e3 ISO compliance 2020-08-23 11:44:48 -04:00
Jacob Gissinger 63abb2dff9 fix broken reset_mol_ids command 2020-08-23 11:32:54 -04:00
Jacob Gissinger 01dd80f35e bond/react: actually make reset_mol_ids the default 2020-08-23 11:21:43 -04:00
Axel Kohlmeyer fb634658de
add tests for a few more force manipulation fixes 2020-08-23 07:01:38 -04:00
Axel Kohlmeyer c503bba008
add custom pair style tests for reax/c and edip/multi 2020-08-23 06:44:33 -04:00
Axel Kohlmeyer 0fb8f6e779
add test for pair style momb 2020-08-22 23:15:20 -04:00
Axel Kohlmeyer 66b17fd2ce
dispersion only tests for buckingham 2020-08-22 23:03:20 -04:00
Axel Kohlmeyer 3def826dbe
add more tests for variants using long-range dispersion pair styles 2020-08-22 22:55:15 -04:00
Axel Kohlmeyer f18d0507b3
fix issues with lj/long pair styles when not using long-range for dispersion 2020-08-22 22:54:38 -04:00
Axel Kohlmeyer c8f2634b44
add tests for tabulated msm coulomb 2020-08-22 22:08:08 -04:00
Axel Kohlmeyer e78100bdba
add (partial) tests for pair styles dpd and dpd/tstat 2020-08-22 22:00:13 -04:00
Axel Kohlmeyer 2907a10937
update version strings for new attempt for a patch release 2020-08-22 16:42:39 -04:00
Axel Kohlmeyer 1879106cc3
Merge pull request #2299 from rbberger/doc_file_size 
Avoids HTML doc pages from becoming too large
 2020-08-22 15:45:06 -04:00