a72f53e367
add stan/steve as code owners for minimizer changes
2019-12-21 16:18:26 -05:00
21f454c040
correct truncated AlCu.bop.table potential file from Xiaoweng Zhou
2019-12-20 03:48:08 -05:00
92b2e4256b
Bug fix for lj/class2/coul/long/gpu
2019-12-19 14:45:19 -05:00
55fde76d59
may only close files on MPI ranks that have a file reader instance
2019-12-16 07:22:41 -05:00
6c3161cb55
Merge pull request #1796 from athomps/compute-snap-tweak
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Fixed error in compute snap for quadratic and add log files for regre…
2019-12-13 11:55:20 -07:00
8030ff255d
Merge pull request #1794 from yafshar/master
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Certificate Verification
2019-12-12 13:24:21 -07:00
1f9f85e798
Mark LMP_NO_SSL_CHECK and LMP_DEBUG_CURL as advanced options
2019-12-12 14:17:32 -05:00
b0d0037f50
Certificate Verification
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if SSL report an error ("certificate verify failed") during the
handshake and thus refuses further communication with that server,
you can specify your own CA cert path by setting the environment
variable CURL_CA_BUNDLE to the path of your choice.
2019-12-12 12:57:34 -06:00
a1e49eced7
Merge pull request #1806 from akohlmey/mpi-info-in-help
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Include MPI version and vendor info in LAMMPS help message
2019-12-12 09:37:28 -07:00
96f75c7b67
Merge pull request #1802 from rbberger/small-fixes
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Collection of small fixes
2019-12-12 09:36:53 -07:00
5e4e6b2853
Merge pull request #1803 from stanmoore1/kk_mpi
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Fix performance issues with CUDA-aware MPI
2019-12-11 13:34:33 -07:00
5e983b899a
remove unused variable
2019-12-11 08:34:56 -05:00
876032b762
refactor MPI library info query so it can be added to -help flag output
2019-12-11 05:33:16 -05:00
e0a771d5cb
Remove outdated package.txt
2019-12-10 13:46:30 -05:00
fba97b94cb
Don't change comm flags when there is only 1 MPI rank
2019-12-10 10:10:12 -07:00
a6a354279c
Merge pull request #1804 from ohenrich/user-cgdna
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USER-CGDNA update for Install.sh script
2019-12-10 09:31:20 -07:00
bf1ee20403
Added oxRNA2 files to Install.sh script
2019-12-10 14:46:24 +00:00
1b9214c3e9
Fix issues with CUDA-aware MPI
2019-12-09 15:21:47 -07:00
00547d906b
Fix whitespace
2019-12-06 14:43:45 -05:00
2d4d07521d
Add false positives to spell check
2019-12-06 14:43:19 -05:00
e68824a392
Merge pull request #1772 from ohenrich/user-cgdna
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USER-CGDNA oxRNA2 Implementation
2019-12-06 12:23:47 -07:00
b1668f28dd
Merge pull request #1674 from rbberger/library_interface_update
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Expose neighbor lists via library interface - Second iteration
2019-12-04 11:11:50 -07:00
e08ba3f11e
Merge branch 'master' into library_interface_update
2019-12-03 12:51:17 -05:00
7233c3fedf
Fixed error in compute snap for quadratic and add log files for regression testing
2019-12-02 18:30:38 -07:00
1d92840918
Merge pull request #1792 from akohlmey/library-define-fix
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Improve handling of LAMMPS integer size defines in library.h
2019-12-02 08:48:34 -07:00
2f4adfc0c8
Merge pull request #1786 from rbberger/doc_command_tables
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Add Sphinx extension to generate tables from lists
2019-12-02 08:07:22 -07:00
dfcb4edca7
Fix trailing whitespace
2019-12-01 15:42:46 -05:00
73a4c58ba1
Merge branch 'master' into doc_command_tables
2019-12-01 15:40:52 -05:00
3ce020eab2
Merge pull request #1779 from athomps/compute-snap
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Compute snap
2019-12-01 12:52:22 -07:00
acf02bb1a3
Revert split of Commands_bond.rst as requested by @sjplimp
2019-12-01 14:50:29 -05:00
3611a75ce0
Merge pull request #1771 from julient31/zeeman-rework
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Adding test examples for the SPIN package and correcting some bugs
2019-12-01 09:10:25 -07:00
99a6678955
Merge pull request #1787 from akohlmey/collected-small-changes
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Collected small changes
2019-12-01 08:14:41 -07:00
c5fc920881
Merge pull request #1784 from LucienPan0903/master
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Patch of class2 dihedral in OMP and Kokkos
2019-12-01 08:11:58 -07:00
9140700701
rather than abort with an error, assume -DLAMMPS_SMALLBIG if no define is set
2019-11-29 10:37:30 -05:00
0c29c2827a
check if one of the required defines is set and correct dependent API check
2019-11-29 10:16:22 -05:00
e64b395f5d
Merge branch 'master' into user-cgdna
2019-11-29 09:11:04 +00:00
a5be6e5c55
Merge pull request #1789 from evoyiatzis/patch-2
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Patch 2
2019-11-27 14:11:46 -07:00
8677bdda5c
Merge branch 'master' into user-cgdna
2019-11-27 15:57:56 -05:00
5c93b6ad6f
Update docs: compute_spin, fix_precession_spin, pair_spin_exchange, pair_spin_neel
2019-11-27 15:17:11 -05:00
e3da3cadad
Remove magic numbers and additional data types in extract_global
2019-11-27 10:51:09 -05:00
b49957c191
Fix memory leak
2019-11-27 10:50:41 -05:00
1f83c7d037
Commit JT 112719
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- correcting 'neighbours' in doc
- modifying README is src/SPIN
2019-11-27 06:26:34 -07:00
60d5244526
Remove the const of costh12, costh13 costh23 in KOKKOS class dihedral
2019-11-26 18:05:06 -05:00
d806ee5d7e
Fixes misleading indentation
2019-11-26 17:25:51 -05:00
3aed4eb74c
Update Howto_pylammps.rst
2019-11-26 21:52:31 +01:00
3bd3c7a196
remove compute head/flux txt style docs as it is out of sync with the rst version
2019-11-26 14:48:08 -05:00
3b6a42dc79
clarify the impact of the lack of potential energy in pair style agni
2019-11-26 14:46:32 -05:00
a171efa149
Resolve merge conflict by merging in master and recreating Commands_compute.rst
2019-11-26 08:20:42 -05:00
2e4f514d40
Fixed some minor errors and omissions
2019-11-25 14:32:37 -07:00
f98a0025d6
Merge branch 'compute-snap' of https://github.com/athomps/lammps into compute-snap
2019-11-25 14:00:53 -07:00
