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7244ccf8b1
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update format
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2021-04-03 11:04:02 -04:00 |
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cfc39b5a73
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complete porting python neighborlist test to c-library version
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2021-04-03 10:44:07 -04:00 |
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6205375c03
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allow const char for compute/fix id arguments
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2021-04-03 10:26:49 -04:00 |
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1a48667026
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add minimal test for neighbor list functions
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2021-04-03 10:25:14 -04:00 |
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cea4298946
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silence LAMMPS output, if requested
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2021-04-03 10:25:03 -04:00 |
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5520d6edd7
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confirm that no incompatible neighbor lists are found
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2021-04-03 10:24:46 -04:00 |
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432ccffb3e
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find manybody potentials
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2021-04-03 10:23:31 -04:00 |
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46f98ec4dc
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make compatible with const data pointers as arguments
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2021-04-03 10:23:16 -04:00 |
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50b789cc36
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Merge branch 'master' into neighlist-interface-updates
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2021-04-03 10:18:28 -04:00 |
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b1faf17eeb
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Updates fix wall/gran to mirror recent updates to pair granular. Also some minor changes related to the limit_damping option
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2021-04-03 00:48:00 -06:00 |
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678302bfcb
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avoid a floating point exception in RanMars::rayleigh() from taking log(0)
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2021-04-02 22:08:39 -04:00 |
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d3b2ccf9dd
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numpy version of neighbor list tests
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2021-04-02 21:41:26 -04:00 |
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85a5698c1b
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add find method to neighbor list wrapper classes
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2021-04-02 21:41:08 -04:00 |
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7e70def4cc
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fix errors/typos in manual
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2021-04-02 21:00:42 -04:00 |
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c74bb9b56b
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add more unit tests for neighbor list access
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2021-04-02 21:00:26 -04:00 |
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51212e62d9
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correct/update docs and parameter names for finding neighbor lists
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2021-04-02 19:55:53 -04:00 |
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9da49d9c6f
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Merge pull request #2685 from akohlmey/collected-small-changes
Collected small changes and fixes
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2021-04-02 19:42:04 -04:00 |
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66e885b6e5
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Merge branch 'master' into collected-small-changes
# Conflicts:
# src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp
# src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp
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2021-04-02 17:57:54 -04:00 |
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b976c2d13c
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Merge pull request #2679 from akohlmey/more-unittests
Expand unit tests
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2021-04-02 17:51:29 -04:00 |
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1c43b4a4c3
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Merge branch 'fix_ave_chunk_cdof_bug' into collected-small-changes
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2021-04-02 17:50:33 -04:00 |
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90ab63f9ad
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Merge branch 'master' into collected-small-changes
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2021-04-02 17:49:27 -04:00 |
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2c00136f22
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used correct suffix when installing plugin binaries for testing
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2021-04-02 17:49:15 -04:00 |
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abfe8bab59
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fix uninitialized memory access issues. consolidate enumerators.
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2021-04-02 17:32:29 -04:00 |
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2a10b5ba69
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fix bug causing segfaults
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2021-04-02 17:21:34 -04:00 |
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af6452065f
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correct URL to XTC file format docs on the gromacs homepage
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2021-04-02 16:48:13 -04:00 |
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7d85461e97
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Prevent compilation from breaking with Python 2
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2021-04-02 16:32:25 -04:00 |
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79a413aeea
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replace calls to sqrt() in constant initializers with precomputed numbers.
this also moves those arrays into a separate file and out of the header
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2021-04-02 16:15:28 -04:00 |
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160f2cc630
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Update ROCm container definitions
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2021-04-02 16:11:23 -04:00 |
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7995fd8923
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Merge pull request #2689 from bhanudaysharma/patch-1
Update units.rst (documentation for units commands)
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2021-04-02 16:09:56 -04:00 |
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c62b1b1050
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Merge remote-tracking branch 'github/master' into collected-small-changes
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2021-04-02 16:08:51 -04:00 |
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c4f59764d4
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reformat pair_coeff section that got misformatted as string
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2021-04-02 15:28:09 -04:00 |
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e613da98d6
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Merge pull request #2650 from akohlmey/plugin-loader
New PLUGIN package with a LAMMPS plugin loader command
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2021-04-02 15:08:44 -04:00 |
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5583901b2c
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should not set neighbor list request id to non-zero when just requesting a single neighbor list
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2021-04-02 13:51:42 -04:00 |
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43735fd3f5
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update neighbor list library interface to use ID field in neighbor list to uniquely identify lists
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2021-04-02 13:50:50 -04:00 |
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d24f74b582
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add stop on file example to fix halt docs
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2021-04-02 12:31:46 -04:00 |
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366b49c581
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copy NeighRequest::id to NeighList::id so we can identify them when a style has multiple requests
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2021-04-02 12:14:34 -04:00 |
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887eb40ad4
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fix crash when requesting verbose output.
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2021-04-02 12:07:59 -04:00 |
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2dfafe4adb
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add is_file() special variable function and unit tests for it
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2021-04-02 12:07:43 -04:00 |
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6e97417dbf
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Merge branch 'gran_attractive' of https://github.com/jtclemm/lammps into gran_attractive
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2021-04-01 22:24:04 -06:00 |
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17e6f59463
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Merge branch 'spin-kokkos' of github.com:julient31/lammps into spin-kokkos
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2021-04-01 11:46:15 -06:00 |
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4975295e0f
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- adding a force/clear equivalent for spins in verlet/kk
- setting all validation problems for spin/kk
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2021-04-01 11:45:16 -06:00 |
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c3eb52f46a
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add force tests for USER-YAFF pair styles
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2021-04-01 12:43:24 -04:00 |
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994ee59fd5
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correct single() functions for USER-YAFF pair styles to be consistent with compute()
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2021-04-01 12:42:48 -04:00 |
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b5ef98cc22
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consolidate the documentation for lj/switch3/coulgauss/long and mm3/switch3/coulgauss/long into a single file
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2021-04-01 12:42:07 -04:00 |
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9ac246011e
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remove flags and setup for multi-cutoff r-RESPA support which is missing
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2021-04-01 12:14:40 -04:00 |
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e7422a6bf7
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silence compiler warnings
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2021-04-01 11:28:18 -04:00 |
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3668ce1374
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Merge branch 'master' into more-unittests
# Conflicts:
# unittest/testing/core.h
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2021-04-01 11:11:18 -04:00 |
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4c2fb7a431
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Porting to new default platform for AMD/HIP in ROCm 4.1
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2021-04-01 09:43:13 -05:00 |
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0b60650c1b
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Merge branch 'master' into collected-small-changes
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2021-04-01 10:11:59 -04:00 |
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21c934d2cd
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Merge pull request #2682 from rbberger/python_unittests
Python package unit tests
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2021-04-01 10:11:26 -04:00 |
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