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db4e69bf38
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further simplification by making STUBS an interface and alias to MPI::MPI_CXX
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2022-01-28 01:00:37 -05:00 |
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ac815fdfba
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use improved accessors for fixes
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2022-01-27 22:16:43 -05:00 |
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e4fe0a37a1
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fixed ewald self-energy update and updated documentation
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2022-01-27 16:48:22 -06:00 |
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cd8b674f4b
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expand path to include LAMMPS shared lib
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2022-01-27 17:46:18 -05:00 |
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0bf941219f
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silence compiler warnings
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2022-01-27 17:21:50 -05:00 |
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d391ae845b
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convert static class members with git info to functions to simplify auto-export on Windows
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2022-01-27 17:20:05 -05:00 |
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265588d480
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Reduce differences between original pair hybrid and kokkos variant
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2022-01-27 16:14:46 -05:00 |
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62ff23abe7
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simplify building serial executables by incorporating the STUBS/mpi.o object in LAMMPS library
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2022-01-27 15:59:48 -05:00 |
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735d6926a1
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Update to KK tersoff styles for consistent nofdotr
Inspired by f82096c46c
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2022-01-27 14:36:45 -05:00 |
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b3647d8e94
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Add missing override keywords
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2022-01-26 16:16:53 -05:00 |
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a6ef114bfb
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Ensure both Python Interpreter and Development header version match
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2022-01-26 15:27:36 -05:00 |
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293f4eb0ed
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Add Python 3.10 to detection
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2022-01-26 15:21:57 -05:00 |
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2ed8e5cf02
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Use setuptools instead of distutils in setup.py
distutils will be removed soon (Python 3.12)
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2022-01-26 14:58:28 -05:00 |
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415476983d
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Merge branch 'develop' into cg-dna
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2022-01-26 19:31:48 +00:00 |
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9b6bb00d07
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Added unit test for atom_style oxdna
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2022-01-26 19:20:34 +00:00 |
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d51017ff50
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Merge pull request #3095 from akohlmey/collect-small-changes
Collected small changes and fixes
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2022-01-26 12:04:44 -05:00 |
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d861dbe8e0
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Remove unused variable
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2022-01-26 11:37:53 -05:00 |
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71a373cadb
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reshuffle Body struct members and add dummy for better alignment
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2022-01-26 10:46:19 -05:00 |
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8ca1004c03
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cosmetic. align with clang-format
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2022-01-26 10:45:46 -05:00 |
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120662c438
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correct citation info
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2022-01-26 10:45:30 -05:00 |
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cdd23ac9c2
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Merge pull request #3097 from stanmoore1/dump_balance
Add option to balance dump file output
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2022-01-25 15:53:38 -05:00 |
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3297ed7c5f
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Refactor some declarations in KOKKOS package
Adds C++11 template helpers to shrink larger declarations.
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2022-01-25 14:29:00 -05:00 |
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75a00f4d11
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minor cleanup
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2022-01-25 08:52:53 -07:00 |
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64dbce26dc
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Cannot shrink buf
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2022-01-25 08:45:13 -07:00 |
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35dbabd471
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alternate fix for tag caching issue in INTEL package
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2022-01-25 07:39:37 -05:00 |
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0b693e729d
|
Whitespace
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2022-01-24 17:33:36 -07:00 |
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c914fc6baf
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Small doc tweak
|
2022-01-24 16:33:11 -07:00 |
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67af170929
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Sorting is not required for balancing
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2022-01-24 16:22:55 -07:00 |
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cb9ba8c0a3
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Simplify code
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2022-01-24 16:05:27 -07:00 |
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a80f7ed11f
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Add error message to header file
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2022-01-24 15:32:20 -07:00 |
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aeb25b5a37
|
Tweak docs
|
2022-01-24 15:28:40 -07:00 |
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1d60e4c463
|
Add docs
|
2022-01-24 15:16:49 -07:00 |
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16810b84eb
|
Add option to balance dump file output
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2022-01-24 14:35:27 -07:00 |
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f9a2006d73
|
reorder includes
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2022-01-24 08:44:29 -05:00 |
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88dadd0fff
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consistently refer to INTEL package in upper case
|
2022-01-23 21:12:22 -05:00 |
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cd16556256
|
add missing break statements.
@GenieTim this bug may have tainted your results. you would always get the energy value for any of the dx, dy, dz keywords
|
2022-01-22 17:13:54 -05:00 |
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81e7583a8d
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initialize pointers, use provided constant, reorder include statements
|
2022-01-22 17:07:12 -05:00 |
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f814dc5ff9
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add checks after reading data
|
2022-01-22 17:06:28 -05:00 |
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458ae4e38a
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initialize pointers, remove unused class member
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2022-01-22 17:06:13 -05:00 |
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d854e58d00
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add sanity check
|
2022-01-22 16:51:07 -05:00 |
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c93fba5e2d
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make certain that offset is always initialized
|
2022-01-22 16:45:38 -05:00 |
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900ff39403
|
make consistent
|
2022-01-22 16:33:44 -05:00 |
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7aed8954a5
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Add paragraphs in Modify_style.rst
|
2022-01-22 11:03:44 -05:00 |
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ef2969dfbf
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use override keyword in plugin sources
|
2022-01-22 10:30:58 -05:00 |
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79a9829e92
|
Apply override to remaining classes
|
2022-01-22 09:56:01 -05:00 |
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3e3cd4c94d
|
Added correct units for pressure, still getting wrong answer
|
2022-01-21 19:46:54 -07:00 |
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3286fcb13a
|
Added correct units for pressure, still getting wrong answer
|
2022-01-21 19:29:23 -07:00 |
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c16caea13b
|
Fixed bounds error
|
2022-01-21 19:17:12 -07:00 |
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384b715d8c
|
First pass at fix numdiff/stress
|
2022-01-21 18:53:06 -07:00 |
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12d708b97c
|
Apply override to more classes
|
2022-01-21 18:24:06 -05:00 |
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