c1dbc110d9
cosmetic changes for consistency
2021-09-07 19:12:59 -04:00
36eb2e30df
correct URL
2021-09-07 19:12:27 -04:00
a4735628f9
document flags that were missing in the man page and the help message
2021-09-07 19:11:51 -04:00
ad39aa85ab
update style guide and requirements/suggestions for contributions
2021-09-07 19:09:35 -04:00
19e6a9e0d8
Merge pull request #2924 from ohenrich/cg-dna
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CG-DNA: Documentation Update
2021-09-07 14:12:07 -04:00
b0fa666de4
Merge pull request #2923 from akohlmey/python-finalize-take2
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Treat calling Py_Finalize() more like MPI_Finalize() and avoid crashes
2021-09-07 11:57:20 -04:00
29505404bc
add unit test for checking the impact of lammps_python_finalize()
2021-09-06 17:42:18 -04:00
bb0188ac1a
Corrected linking errors
2021-09-06 13:29:40 +01:00
57cea77fe9
Updated online docu
2021-09-06 11:38:21 +01:00
b132a7eb3a
Updated docu to new oxdna atom_style
2021-09-06 09:47:46 +01:00
805b15f5c4
apply clang-format
2021-09-04 14:19:51 -04:00
e2d8fd58fa
apply clang-format
2021-09-04 14:01:24 -04:00
0286c3e2be
treat Py_Finalize() more like MPI_Finalize()
...
this is done by
- not automatically calling Py_Finalize() when destructing a python interpreter
- adding wrapper functions so that the call to Py_Finalize() is hidden
and skipped if Python support is no included.
- call the Python::finalize() wrapper in main.cpp (similar to the equivalent Kokkos function)
- add a wrapper of that call to the C library interface
2021-09-04 13:53:51 -04:00
91b0ae798a
make VALUELENGTH constant consistent.
2021-09-04 12:41:52 -04:00
801cd647c3
Merge pull request #2919 from akohlmey/collected-small-changes
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Collected small changes and fixes
2021-09-03 19:03:29 -04:00
6290054e52
forgot to update lammps.cpp
2021-09-03 11:37:03 -04:00
f768b701ee
add -skiprun command line flag that sets a timeout so that run and minimizations loops are skipped
2021-09-03 11:21:42 -04:00
bca9157405
Correct fix bond/swap doc page
2021-09-02 14:10:43 -04:00
c186b24292
avoid segfaults due to uninitialized data
2021-09-01 21:47:39 -04:00
495f424a67
apply clang-format to pair_lj_cut.cpp so it can serve as example
2021-09-01 20:08:06 -04:00
e6d7a544e2
remove whitespace from comma separated arguments to variable functions
2021-09-01 14:02:35 -04:00
9085662e2b
Merge pull request #2899 from akohlmey/next_patch_release
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Step version strings for the next patch release
2021-08-31 19:43:41 -04:00
66008a519b
Merge pull request #2913 from akohlmey/last-minute-fixes
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Some last minute fixes for the next patch release
2021-08-31 18:24:17 -04:00
000b4c5fda
integrate fix ttm/grid properly into the documentation
2021-08-31 16:20:21 -04:00
c567f33cc1
apply spelling fixes and update formatting a little
2021-08-31 16:17:03 -04:00
ae2f0ef18d
whitespace
2021-08-31 16:05:11 -04:00
e9ef26c2be
Merge branch 'master' into last-minute-fixes
2021-08-31 16:03:50 -04:00
6448f44fa5
Merge pull request #2914 from rbberger/doc_updates
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Minor documentation updates
2021-08-31 15:59:34 -04:00
08eb3345af
silence some compiler warnings
2021-08-31 15:11:46 -04:00
6b243845c0
update HIP preset for CMake
2021-08-31 15:11:37 -04:00
b8ed4b28b3
add test for fix adapt with hybrid pair
2021-08-31 14:28:09 -04:00
c66a51bca1
fix bug in fix adapt: reinit must be called for the top-level pair/bond style
2021-08-31 14:23:13 -04:00
888d6fd9b4
small update
2021-08-31 14:20:52 -04:00
191e4671b6
Add section about how to output YAML or JSON
2021-08-31 11:28:13 -04:00
de0aa1e97a
Fixup ttm doc page
2021-08-31 11:28:08 -04:00
8f600f6db7
Merge pull request #2912 from stanmoore1/kk_foward_comm_array
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Add missing Kokkos sync-to-host to fix false-positive warning
2021-08-31 10:21:31 -04:00
16c063cba5
Fix OPENMP install script properly remove -DLMP_OPENMP from Makefile.packages
2021-08-30 18:39:24 -04:00
c76949e0f0
Merge pull request #2902 from lammps/fix-ttm-grid
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Add fix ttm/grid and refactor grid communication to make it globally available.
2021-08-30 17:43:39 -04:00
5b42d5f302
Fix compile issue
2021-08-30 15:21:24 -06:00
1703cd4ca2
Whitespace
2021-08-30 14:57:59 -06:00
0e639a2c5b
Add missing Kokkos sync to host
2021-08-30 14:52:26 -06:00
66fc0438a8
Merge branch 'master' into fix-ttm-grid
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# Conflicts:
# doc/src/pair_snap.rst
2021-08-30 16:37:51 -04:00
25a6c59cea
Merge pull request #2900 from stanmoore1/kk_bugfixes
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Fix issues in KOKKOS package
2021-08-30 15:28:41 -04:00
00c3c5cf06
Port changes from #2903 to Kokkos
2021-08-30 12:43:07 -06:00
2de482f825
Merge pull request #2911 from akohlmey/fix-gpu-package-issues
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Fix minor GPU package issues for the stable release
2021-08-30 13:45:23 -04:00
6635b402c6
Merge pull request #2910 from wmbrownIntel/intel-mm-scale-fix
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Fix (the fix) for _MM_SCALE preprocessor defines for future Intel compilers
2021-08-30 13:10:21 -04:00
22ce955065
Merge pull request #2909 from wmbrownIntel/born_coul_wolf_nofast
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Override any OpenCL fast math JIT settings for born/coul/wolf{/cs}/gpu…
2021-08-30 11:51:04 -04:00
d9c1a299bf
Merge pull request #2908 from jrgissing/bond-react-fixes
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Bond/react: memory leak
2021-08-30 11:23:26 -04:00
284ed98fb8
fix spelling error and reformat paragraph
2021-08-29 22:08:49 -04:00
5d03028028
Merge branch 'master' into kk_bugfixes
2021-08-29 22:07:40 -04:00
