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1a738f80e2
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Update false_positives.txt
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2020-07-15 20:14:17 +02:00 |
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41a7557cc9
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first attempt of a documentation file
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2020-07-15 18:53:04 +02:00 |
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a88237df99
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source code for fix widom
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2020-07-14 13:17:20 +02:00 |
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284b1618f9
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Merge pull request #2227 from akohlmey/collected-small-fixes
Collected small updates and bugfixes
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2020-07-11 18:30:27 -04:00 |
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83291fdd67
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may not use pair_style kim before box is defined
NOTE: this will not happen when the kim_init and kim_interactions commands are used.
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2020-07-11 18:07:25 -04:00 |
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f969d9ab72
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add space for terminating NULL byte in MPIIO dump styles.
closes #2225
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2020-07-11 13:19:08 -04:00 |
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f307d7f5f9
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count total number of styles including aliases, suffixes, and undocumented
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2020-07-11 13:18:44 -04:00 |
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cd0b034cab
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adjust regex for removed styles to correctly handle command styles
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2020-07-11 13:18:33 -04:00 |
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b3060bc48e
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add suppressions for googletest
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2020-07-11 13:18:14 -04:00 |
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e42342ff51
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zero out additionally allocated struct Param storage
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2020-07-11 13:18:04 -04:00 |
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8359a4384a
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more OpenMPI suppressions
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2020-07-11 13:17:51 -04:00 |
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c6dc8b5414
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fix initialition issue
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2020-07-11 13:17:39 -04:00 |
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9fe0b1cb5e
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ewald_order needs to be saved in restart
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2020-07-11 13:17:24 -04:00 |
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4778887243
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fix memory leak in pair style sw/intel for good
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2020-07-11 13:17:10 -04:00 |
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510d5277c1
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fix typo
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2020-07-11 13:16:58 -04:00 |
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b49f0a6a09
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avoid memory leak in pair style sw/intel
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2020-07-11 13:16:36 -04:00 |
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4b2c1f5edd
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some more OpenMPI suppressions
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2020-07-11 13:16:25 -04:00 |
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d4da99562f
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use fmtlib for writing data file coefficients. use mixed coefficients for PairIJCoeffs
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2020-07-11 13:16:01 -04:00 |
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26e21852ff
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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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2020-07-11 13:15:37 -04:00 |
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8eb7791342
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avoid googletest stalling on exit tests when using OpenMPI
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2020-07-11 13:15:16 -04:00 |
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207232c1a3
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avoid illegal free()
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2020-07-11 13:12:50 -04:00 |
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ed452c3624
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synchronize exception based and non-exception based code paths
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2020-07-11 13:12:34 -04:00 |
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e6a8f3c8c0
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use parenthesis to correct precedence
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2020-07-11 13:10:37 -04:00 |
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17d59a4342
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small tweak
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2020-07-11 13:06:58 -04:00 |
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6f775f6592
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fix typo
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2020-07-11 13:06:43 -04:00 |
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d0c544224f
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avoid exception when having a command fail due to an empty string
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2020-07-11 13:06:31 -04:00 |
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40e59b27a7
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add prototypes for exception handling functions
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2020-07-11 13:06:05 -04:00 |
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f8321d77d8
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add missing symlink
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2020-07-11 13:05:41 -04:00 |
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d32000239b
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refactor tester
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2020-07-11 13:05:03 -04:00 |
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e2e4305fe9
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Merge pull request #2226 from akohlmey/ubuntu-stable
Update documentation to recommend lammps-stable packages for Ubuntu
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2020-07-11 13:02:00 -04:00 |
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8396ade280
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update information about the ubuntu binaries to recommend the new stable packages
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2020-07-10 22:50:47 -04:00 |
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61e3b41908
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Merge pull request #2220 from lammps/doc-radians
clarify units for energy terms with angles
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2020-07-07 20:13:56 -04:00 |
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6239a579e8
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clarify units for energy terms with angles
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2020-07-07 15:19:17 -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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9ec72d1406
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add tests for unknown commands, quit, and reset_timestep
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2020-07-06 10:26:04 -04:00 |
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f1abfe2411
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avoid segfault when calling the log command without arguments
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2020-07-06 10:25:37 -04:00 |
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461633e6f6
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add unit tests for the suffix, thermo, and timestep commands
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2020-07-06 00:11:13 -04:00 |
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83d58ba57d
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we may not use "suffix on" before a suffix is defined. switching back to a non-hybrid suffix must set suffix2 to NULL
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2020-07-06 00:10:43 -04:00 |
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1df59c4b95
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change lammps2pdb.pl to only ignore the first line of a data file. whitespace fixes
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2020-07-05 23:36:00 -04:00 |
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fe12ea2734
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simplify compute creation
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2020-07-05 22:46:48 -04:00 |
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134a2e8dd6
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use fmtlib and utils::logmesg() in fix msst
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2020-07-05 22:37:59 -04:00 |
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759797733d
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Generalized the variable and function names
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2020-07-05 18:58:32 -06:00 |
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a0157f8063
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use fmtlib consistently when writing data files
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2020-07-05 17:16:58 -04:00 |
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443cc4445e
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have compute property/atom output shape parameters as diameters not radii consistent with the manual
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2020-07-05 16:44:44 -04:00 |
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e2a07acb71
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add test for units command
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2020-07-05 13:20:23 -04:00 |
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