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f2039b5667
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add hybrid/scaled pair style to summary tables
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2021-04-09 00:36:29 -04:00 |
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73a33abb44
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add unit test for hybrid/scaled
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2021-04-09 00:32:06 -04:00 |
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ae27d3bf4c
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add support for single() and read/write_restart()
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2021-04-09 00:31:43 -04:00 |
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8ed6d80b85
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first working version, forces only, no restart
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2021-04-08 21:25:38 -04:00 |
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c660dcefd2
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add minimal framework for pair style hybrid/scaled
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2021-04-08 17:42:32 -04:00 |
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c9742056d8
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Merge pull request #2701 from akohlmey/next_lammps_version
Step version strings for next patch release
patch_8Apr2021
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2021-04-07 19:39:52 -04:00 |
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6569c2e434
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Merge pull request #2694 from akohlmey/neighlist-interface-updates
Neighbor list library/python interface improvements
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2021-04-07 16:25:38 -04:00 |
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3c5424722e
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Merge pull request #2698 from jtclemm/gran_attractive
New option for granular pairstyles and updates to granular walls
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2021-04-07 16:02:57 -04:00 |
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5bc630f008
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step version strings for next patch release
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2021-04-07 15:07:06 -04:00 |
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5bdf032035
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Merge pull request #2308 from akohlmey/gpu-unittest
Add support for testing pair styles in the GPU package
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2021-04-07 15:03:03 -04:00 |
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ea8277ce87
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whitespace fixes
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2021-04-07 14:59:33 -04:00 |
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f072289ac1
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need to initialize limit_damping array to NULL
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2021-04-07 14:52:36 -04:00 |
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7b18bc1fec
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correctly handle r-RESPA for lj/class2 and lj/class2/gpu
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2021-04-07 14:26:27 -04:00 |
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9af086916b
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skip GPU tests for a couple more tabulated coulomb tests
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2021-04-07 14:11:25 -04:00 |
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835820ba00
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reorder includes
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2021-04-07 14:00:27 -04:00 |
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5d00fa7ec5
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update constants for lj/cubic/gpu from CPU version
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2021-04-07 14:00:14 -04:00 |
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6909bc234a
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Merge pull request #2700 from rbberger/python_calls_refactor
Python package refactor
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2021-04-07 13:35:53 -04:00 |
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da56b9de56
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Adding user-omp support
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2021-04-07 07:48:43 -06:00 |
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717faa6515
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correctly detect GPU package with CUDA api
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2021-04-06 19:12:28 -04:00 |
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932ea80b25
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update reference data for angle style cosine/periodic
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2021-04-06 18:39:37 -04:00 |
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0ae75aabcd
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Remove unused variables
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2021-04-06 17:10:16 -04:00 |
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b6776ca3de
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Remove GCC optimization pragma for GCC < 4.9 due to compiler segfault
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2021-04-06 16:48:18 -04:00 |
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5af294d49e
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Update test_potential_file_reader.cpp
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2021-04-06 16:47:06 -04:00 |
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4ba45ddd84
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Merge pull request #2697 from ndtrung81/fix-rigid-nh-small-deposit
Fixed a bug with rigid/{nvt,npt,nve,nph}/small when used with fix deposit
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2021-04-06 16:08:12 -04:00 |
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c44b8f18ee
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Adding explicit parentheses to logical operations
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2021-04-06 13:54:11 -06:00 |
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8e43d58fab
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Switching logical operators to match preferred style
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2021-04-06 13:48:56 -06:00 |
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6294a7c0dd
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Merge branch 'master' into gran_attractive
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2021-04-06 13:11:37 -06:00 |
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80a65150c2
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Patching uninitialized values, replacing lines in documentation
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2021-04-06 13:09:46 -06:00 |
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0aa9aa96f6
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Update pair_python
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2021-04-06 14:50:08 -04:00 |
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7e9fa25121
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Update fix_python_move.cpp
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2021-04-06 14:48:44 -04:00 |
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5ee24c5b89
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Update fix_python_invoke
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2021-04-06 14:47:20 -04:00 |
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da5bd578ad
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Simplify python_impl.cpp
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2021-04-06 14:46:35 -04:00 |
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e5a665c1d9
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Add utilities for Python code
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2021-04-06 14:45:07 -04:00 |
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190a689354
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Merge branch 'master' into gpu-unittest
# Conflicts:
# unittest/force-styles/test_pair_style.cpp
# unittest/force-styles/tests/angle-cosine_periodic.yaml
# unittest/force-styles/tests/mol-pair-born.yaml
# unittest/force-styles/tests/mol-pair-born_coul_dsf.yaml
# unittest/force-styles/tests/mol-pair-born_coul_long.yaml
# unittest/force-styles/tests/mol-pair-born_coul_msm.yaml
# unittest/force-styles/tests/mol-pair-born_coul_msm_table.yaml
# unittest/force-styles/tests/mol-pair-born_coul_wolf.yaml
# unittest/force-styles/tests/mol-pair-morse.yaml
# unittest/force-styles/tests/mol-pair-morse_smooth_linear.yaml
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2021-04-06 14:45:06 -04:00 |
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00e4bdb2b7
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Merge pull request #2692 from arghdos/master
Porting to new default platform for AMD/HIP in ROCm 4.1
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2021-04-06 14:39:30 -04:00 |
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0b4d3588b5
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Merge pull request #2695 from akohlmey/collected-small-changes
Collected small changes and fixes
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2021-04-06 14:12:51 -04:00 |
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e332382dea
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Merge pull request #2696 from rbberger/offline_builds
CMake: Improve support for offline builds
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2021-04-06 13:52:11 -04:00 |
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698b9b9519
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relax epsilon some more
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2021-04-06 13:36:27 -04:00 |
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e01e0298cb
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fix uninitialized data access after restart bug in USER-YAFF pair styles
also fix some source formatting issues
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2021-04-06 13:32:42 -04:00 |
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db400c91ae
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relax error a little bit to avoid failure on macos
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2021-04-06 11:37:59 -04:00 |
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d346c53914
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silence compiler warnings about formats
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2021-04-06 11:28:19 -04:00 |
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11d62b71c3
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use clang preset when compiling on MacOS
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2021-04-06 11:11:01 -04:00 |
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ac0fa51b0b
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Merge branch 'master' into gran_attractive
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2021-04-06 08:40:56 -06:00 |
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1fe284dbba
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add examples for using fix rigid/nv?/small with fix deposit
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2021-04-06 07:55:43 -04:00 |
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8e28252ac9
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Updated fix rigid/nh for the (g_f == 0) case
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2021-04-06 00:19:20 -05:00 |
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2fc9734fab
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Fixed a bug with rigid/*/small when starting with an empty group of rigid bodies such as when using fix deposit
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2021-04-05 23:51:11 -05:00 |
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94068cc4c7
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Add missing GTEST_MD5
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2021-04-05 16:17:41 -04:00 |
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7e57d6a334
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add tests for "rerun"
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2021-04-05 16:01:27 -04:00 |
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fc6e10921d
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add post yes/no keyword to rerun commmand (with default to no)
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2021-04-05 15:38:59 -04:00 |
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cbd439692e
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Update cmake/Modules/Packages/KIM.cmake
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2021-04-05 15:36:14 -04:00 |
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