8803183b8b
Merge pull request #1593 from akohlmey/next_version
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Step version string for next patch release
2019-07-30 22:25:26 -04:00
d4503a05a4
mention that cstdlib is included in lmptype.h now, too.
2019-07-30 14:22:33 -04:00
2d93a713e2
Merge branch 'master' into collected-small-changes
2019-07-30 14:14:11 -04:00
8fa4efa08e
Merge pull request #1440 from ellio167/kim-simulator-models
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Develop native support for KIM simulator models
2019-07-30 10:53:58 -04:00
3eadfa15ef
Merge pull request #1512 from mkanski/rotate_molecules
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Extend support of "rotate" keyword to all styles of "create_atoms"
2019-07-30 10:53:37 -04:00
d1e8d7cbf8
Step version string for next patch release
2019-07-30 08:26:11 -04:00
3ee86470bb
correct documentation URL for PLUMED
2019-07-30 05:53:28 -04:00
d201d6c2d1
fix grammar error
2019-07-30 10:18:53 +02:00
88523fdd6e
Merge pull request #1529 from rupertnash/compute_momentum
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add compute momentum command
2019-07-29 22:51:29 -04:00
d2c4989dbf
Merge pull request #1583 from evoyiatzis/gyration_shape
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computing the eigenvalues of gyration tensor & shape parameters
2019-07-29 22:16:13 -04:00
edf64ed16c
Merge pull request #1511 from jdevemy/master
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Add keyword hybrid/pair for compute_pressure
2019-07-29 22:15:20 -04:00
9004ebc3fe
one more fixup for compatibility for old PDF build scheme
2019-07-29 21:11:13 -04:00
90c678849a
replace non-ascii characters with ASCII equivalents
2019-07-29 21:10:49 -04:00
9f276be0e5
fix up legacy doc building for final kim doc files
2019-07-29 20:48:47 -04:00
6833d6def6
Merge branch 'master' into kim-simulator-models
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# Resolved Conflicts:
# src/KIM/kim_query.cpp
# src/KIM/pair_kim.cpp
2019-07-29 20:43:10 -04:00
2e6850835f
Merge pull request #1542 from akohlmey/improve-include-consistency
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Improve Consistency of Include Statements (mostly complete)
2019-07-29 20:12:41 -04:00
7043b9f620
Merge pull request #1548 from jrgissing/bond/react-clarify-how-stabilization-works
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Bond/react clarify how stabilization works
2019-07-29 19:55:24 -04:00
d688624335
Merge pull request #1581 from akohlmey/comm-cutoff-with-bond
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Include bonds in communication cutoff estimate when no pair style is present or print warning, if cutoff may be too small.
2019-07-29 19:54:24 -04:00
191044ab94
Merge pull request #1588 from akohlmey/cmake-installation-folder-bugfix
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Fix bugs with CMake potentials and frc folder installation. Include base C++ headers for library install, too, so one can use the C++ interface as well.
2019-07-29 19:53:36 -04:00
0beb39c1af
fully integrate compute gyration/shape into doc build system
2019-07-29 16:14:29 -04:00
e0b20c4fd4
add false positive
2019-07-29 15:23:23 -04:00
6a1b61637b
provide some more details about 'make install' with CMake
2019-07-29 13:43:06 -04:00
2fba3d027a
fix small formatting issue
2019-07-28 14:44:47 -04:00
9477df4244
Merge branch 'master' into improve-include-consistency
2019-07-26 17:24:32 -04:00
35cee904d7
Merge pull request #1580 from stanmoore1/kk_cuda_aware
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Fix CUDA-aware MPI issues with KOKKOS package
2019-07-26 15:17:49 -04:00
52e1755464
fix spelling errors and false positives
2019-07-25 21:20:42 -04:00
60dfa7daf8
doc spelling update
2019-07-25 18:31:40 -05:00
fe83e4de2e
revise logic and documentation of communication cutoff selection one more time
2019-07-25 16:00:01 -04:00
183d92cad7
update comm_modify documentation
2019-07-25 08:49:49 -04:00
18730e0f92
add documentation for the need to respecify coeff commands for bonded table styles
2019-07-25 08:15:18 -04:00
0be034ea46
Add files via upload
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txt file with the documentation of the new compute style
2019-07-25 11:03:41 +02:00
aec43304f4
Add files via upload
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tex file with the equations for the shape parameters
2019-07-25 11:02:51 +02:00
20843f7476
add documentation for warning added to comm styles
2019-07-24 14:52:07 -04:00
4760cf868d
Update docs to change GPU-direct to CUDA-aware MPI
2019-07-24 12:11:26 -06:00
3887a7f3d7
Updated KIM ID code for IFF SM
2019-07-24 12:07:38 -05:00
3bc4a07c74
Corrections to kim_query in example
2019-07-24 11:23:51 -05:00
72797b3063
Merge branch 'master' into improve-include-consistency
2019-07-22 13:31:03 -04:00
36ac47c2c6
Merge branch 'kim-simulator-models' of github.com:ellio167/lammps into kim-simulator-models
2019-07-22 10:55:30 -05:00
f5beb418e8
Put in KIM ID for IFF model in kim_commands usage examples
2019-07-22 10:54:53 -05:00
243ce8dbfc
Merge branch 'master' into compute_momentum
2019-07-22 09:48:08 +01:00
c831cee21d
Fix typos in documentation
2019-07-22 09:46:01 +01:00
f2978475af
Update docs
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* bring homebrew install notes up-to-date
* update openkim docs
2019-07-21 15:17:53 -05:00
03d26f6f6f
Merge branch 'master' into kim-simulator-models
2019-07-21 13:59:48 -05:00
f4df51763d
Merge pull request #1574 from akohlmey/next_version
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Step version string for next patch release
2019-07-20 08:49:03 -04:00
a50d57bceb
Merge branch 'master' into improve-include-consistency
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# Conflicts:
# src/utils.cpp
2019-07-19 17:57:58 -04:00
981b9a1f7a
Merge pull request #1567 from akohlmey/collected-small-fixes
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Collected small fixes and update for the next patch
2019-07-19 17:25:39 -04:00
895d4fa927
Merge pull request #1575 from akohlmey/better-error-checking-on-parsing
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Better error checking on parsing files
2019-07-19 17:25:16 -04:00
ceb2ce5814
Merge branch 'master' into improve-include-consistency
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# Conflicts:
# src/USER-CGDNA/pair_oxdna2_stk.cpp
2019-07-19 13:26:00 -04:00
67b74aea63
Merge pull request #1573 from ohenrich/user-cgdna
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Update for USER-CGDNA package
2019-07-19 13:24:07 -04:00
8526e7a4cd
checking return value of ?scanf() calls to detect problems parsing files
2019-07-19 11:14:39 -04:00
