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8102045fdb
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add initial implementation for atom style bond tester
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2020-07-10 10:24:54 -04:00 |
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9be30dcf61
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add space for terminating NULL byte in MPIIO dump styles.
closes #2225
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2020-07-10 09:22:44 -04:00 |
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ab683a03ad
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start tester for atom style hybrid full ellipsoid
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2020-07-10 00:12:57 -04:00 |
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f71513f483
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update for atom style ellipsoid tester
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2020-07-09 11:56:07 -04:00 |
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cc9df9a76d
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add test module for atom style line
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2020-07-09 11:55:52 -04:00 |
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71f13cee9d
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add missing aspherical particle info to restart files
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2020-07-09 11:21:59 -04:00 |
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d7efa8d523
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don't do zero byte allocations
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2020-07-09 09:26:25 -04:00 |
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0679c01c4b
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add suppressions for googletest
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2020-07-09 09:26:07 -04:00 |
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2b1ca89b57
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zero out additionally allocated struct Param storage
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2020-07-09 00:31:08 -04:00 |
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ea5015c630
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more OpenMPI suppressions
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2020-07-09 00:05:18 -04:00 |
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d0cfb0ccae
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fix initialition issue
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2020-07-08 23:49:18 -04:00 |
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e18a11d6bd
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ewald_order needs to be saved in restart
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2020-07-08 23:48:58 -04:00 |
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bebd10712a
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fix memory leak in pair style sw/intel for good
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2020-07-08 22:04:55 -04:00 |
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909bc5a801
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fix typo
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2020-07-08 21:35:54 -04:00 |
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7ee73e44ad
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will need ellipsoid field in restart file
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2020-07-08 21:18:09 -04:00 |
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4da8ec39de
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complete testing ellipsoids short of having restart support.
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2020-07-08 21:13:28 -04:00 |
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ecc5d3e353
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must copy/multiply the numbers of ellipsoids,lines,tris,bodies
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2020-07-08 21:12:29 -04:00 |
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7071cff481
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avoid memory leak in pair style sw/intel
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2020-07-08 20:11:17 -04:00 |
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240c33b503
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some more OpenMPI suppressions
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2020-07-08 20:10:52 -04:00 |
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f59e391713
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avoid leaking empty allocations
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2020-07-08 20:10:40 -04:00 |
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2016333cf0
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use fmtlib for writing data file coefficients. use mixed coefficients for PairIJCoeffs
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2020-07-08 20:09:23 -04:00 |
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7591343702
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several fixes to address issues detected by valgrind
- make sure g_ewald_6 is not accessed uninitialized
- fix memory leak
- do not override g_ewald_6 if it is explicitly set
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2020-07-08 20:07:54 -04:00 |
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5918d9e6c7
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avoid googletest stalling on exit tests when using OpenMPI
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2020-07-08 16:31:36 -04:00 |
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bda245339e
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avoid illegal free()
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2020-07-08 16:29:40 -04:00 |
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6cd2c8d117
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synchronize exception based and non-exception based code paths
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2020-07-08 10:18:01 -04:00 |
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d6665aba99
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refactor tester
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2020-07-08 10:08:00 -04:00 |
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a43428fd1b
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use auto to simplify
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2020-07-07 22:19:07 -04:00 |
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cd739c2782
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silence compiler warnings
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2020-07-07 22:18:52 -04:00 |
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1898fae3f6
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simplify
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2020-07-07 22:18:37 -04:00 |
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5cef86d7b7
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add missing MPI call
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2020-07-07 21:37:33 -04:00 |
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8fbc8a7148
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make more use of fmtlib and replace fprintf with fputs where possible
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2020-07-07 21:34:34 -04:00 |
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c0f1472385
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use parenthesis to correct precedence
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2020-07-07 21:21:32 -04:00 |
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6e3e13f2a8
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remove unused variable
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2020-07-07 20:53:50 -04:00 |
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9a268da7de
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remove unneeded typecasts and use fmt::print() instead of fprintf()
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2020-07-07 20:53:42 -04:00 |
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4c67822e6b
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remove unneeded typecasts
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2020-07-07 20:27:01 -04:00 |
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e459ee8a58
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whitespace fixes
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2020-07-07 20:25:59 -04:00 |
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88fc9360c0
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resolve conflicts
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2020-07-07 11:46:05 -06:00 |
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955bff7c4e
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add body support, change bonus buf to 1d so can be variable length
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2020-07-07 11:34:30 -06:00 |
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7e140399db
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add (initial) testing for ellipsoid atom style
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2020-07-07 12:36:17 -04:00 |
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f16c6f40a7
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shape is converted from diameter to radius, so we have to scale back on writing
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2020-07-07 12:24:04 -04:00 |
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94d98b6aea
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no typecasts needed when outputting ubuf integers with fmtlib auto format
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2020-07-07 11:40:01 -04:00 |
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bdac1ae3e7
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add missing return statements
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2020-07-07 11:14:52 -04:00 |
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169206790a
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small tweak
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2020-07-07 10:29:43 -04:00 |
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7918919d30
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enable write_data for atom styles with bonus data
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2020-07-06 17:30:45 -06:00 |
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6bf329098e
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Merge pull request #2216 from ndtrung81/tersoff-gpu
Cleanup and bugfixes for some 3-body pair styles in the GPU package
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2020-07-06 13:35:12 -04:00 |
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9e96b71703
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Merge pull request #2214 from akohlmey/kspace-tests
Add unit tests for some kspace styles and more pair styles
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2020-07-06 12:48:09 -04:00 |
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2977a8aa15
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Merge pull request #2211 from athomps/compute-mliap
Add compute style mliap to MLIAP package
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2020-07-06 12:47:41 -04:00 |
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d1b5b0a168
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Merge pull request #2210 from ohenrich/user-cgdna
Update of example input and log files
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2020-07-06 12:47:09 -04:00 |
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d768069cfe
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Merge pull request #2205 from akohlmey/collected-small-changes
Collected small changes for the next patch release
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2020-07-06 12:46:16 -04:00 |
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5d0800beef
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Merge pull request #2204 from rbberger/doc-changes
Documentation Changes: split pair_lj.rst
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2020-07-06 12:19:06 -04:00 |
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