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1f210a246e
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Merge pull request #1234 from lammps/read-dump-keep
bug-fix for miscounting atoms for read_dump add keep
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2018-11-29 18:33:45 -05:00 |
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e4ca5b1889
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Merge pull request #1232 from akohlmey/collected-small-fixes
First chunk of collected small fixes for the stable release
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2018-11-29 18:19:12 -05:00 |
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4e9b987fec
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bug fix in original read_dump for add keep atom count
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2018-11-29 15:54:14 -07:00 |
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f92e61c58d
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bug-fix for miscounting atoms for read_dump add keep
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2018-11-29 15:37:58 -07:00 |
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e3ddefb38b
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update docs and header for removed error message
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2018-11-29 02:03:56 -05:00 |
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ea6d8a5dca
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replace hard crash with disabling atom sorting, when no suitable binsize is found
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2018-11-29 01:38:04 -05:00 |
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09abc0c75a
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Fix memory leak in Variable::compute_atom
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2018-11-29 00:41:40 -05:00 |
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78f86d5f16
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silence compiler warning about singed vs. unsigned
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2018-11-28 22:23:09 -05:00 |
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cb2964af4c
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silence compiler warning about unused parameter
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2018-11-28 22:20:42 -05:00 |
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798f098e4a
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remove USER-OMP version of fix nphug, which had intermittant and difficult to track down memory corruption issues with multiple threads.
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2018-11-28 18:57:26 -05:00 |
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3508eca337
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make sure all local Tree pointers are initialized, either to a newly allocated Tree() or NULL
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2018-11-28 18:49:37 -05:00 |
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9646d4614f
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plug small memory leak in fix gcmc
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2018-11-28 18:45:32 -05:00 |
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0d9e3779b8
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capitalization of pre-processor inclusion guard
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2018-11-28 08:45:15 -05:00 |
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1616886c97
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Corrected Another attempt to add Lebedeva potential
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2018-11-28 11:56:39 +01:00 |
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2d0d08093b
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Another attempt to add Lebedeva potential
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2018-11-28 09:33:44 +01:00 |
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55654ca68e
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fix memory leak due to virial_lmp
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2018-11-28 00:35:47 +01:00 |
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c0ab126e77
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Merge pull request #1223 from akohlmey/next-patch-release
Patch release 27 November 2018
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2018-11-27 16:37:10 -05:00 |
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1ddbd24a4e
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add missing include file
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2018-11-26 15:45:23 -05:00 |
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cce874dfb4
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step version number to 27 November 2018
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2018-11-26 14:28:57 -05:00 |
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4004b8f161
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Merge pull request #1219 from akohlmey/fix-class2-write-coeff
Handle class2 force field parameters correctly in write_coeff
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2018-11-26 14:23:26 -05:00 |
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32b3ff6cd7
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remove tabs
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2018-11-24 23:59:43 -05:00 |
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179e84f282
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replace dos/windows-style CR-LF line endings with unix style LF-only
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2018-11-24 16:57:01 -05:00 |
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f50ff9a9e3
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use C++ style include files in USER-PTM package consistently
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2018-11-24 16:47:59 -05:00 |
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b76c7ddc84
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correct some incorrect writedata and single_enable settings
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2018-11-22 09:22:58 -05:00 |
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b1b6980d32
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write_coeff needs to do special processing for class2 angles, dihedrals, and impropers
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2018-11-21 15:46:41 -05:00 |
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a91d89b516
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avoid array overflows and silence compiler warnings from unused parameters
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2018-11-21 09:24:10 -05:00 |
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4c021dad37
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port spell fixes to source code
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2018-11-20 00:09:11 -05:00 |
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b34dac41c2
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port documentation spelling fixes to comments or strings in source code.
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2018-11-19 16:15:24 -05:00 |
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c49c35e41d
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avoid tuncation error through integer division and promote to use "bigint" instead of "int" to avoid overflows for large systems
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2018-11-17 06:40:33 -05:00 |
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1597e78d5a
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guarantee initialization of hyperflag
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2018-11-17 06:39:28 -05:00 |
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cf79751f4f
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Merge pull request #1207 from akohlmey/next-patch-release
Patch release 15 November 2018
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2018-11-15 19:33:52 -05:00 |
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e4dee3de17
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Merge pull request #1206 from akohlmey/collected-small-changes
Collected small changes for next release
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2018-11-15 17:29:26 -05:00 |
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6e225d90fc
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fix some minor bugs write data file writing and remove dead code and silence compiler warnings
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2018-11-15 16:50:56 -05:00 |
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1fc3b4618c
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remove dead code and silence compiler warnings
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2018-11-15 16:50:56 -05:00 |
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090778c42b
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Merge pull request #1204 from lammps/doc-plumed
Linkage mode improvements and documentation updates for USER-PLUMED package
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2018-11-15 13:48:58 -05:00 |
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25914ea3f3
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patch 15Nov2018
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2018-11-15 10:17:25 -05:00 |
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04520e627d
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add code and scripts to support all three plumed linkage modes with fix plumed for conventional build
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2018-11-14 21:26:36 -05:00 |
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03b1129abd
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Update pair_kim to check for ModelRoutine requirements
Also fixup cmake settings for PKG_KIM
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2018-11-14 13:11:47 -05:00 |
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952e52982e
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add comment to indicate code intended for backward compatibility only
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2018-11-14 05:37:59 -05:00 |
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a942d8b3ba
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use memset() for clearing of arrays
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2018-11-14 05:30:23 -05:00 |
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7a22b8aa62
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check only in currently added data file atoms for dihedral overflow
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2018-11-14 05:29:26 -05:00 |
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4c1fbc359a
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use tagint when unpacking atom tags from communication buffers
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2018-11-14 05:28:19 -05:00 |
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2c644c5f2e
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Merge pull request #1197 from akohlmey/collected-small-fixes
Collection of small changes and bugfixes for the next release
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2018-11-13 15:18:09 -05:00 |
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b1186a971e
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Merge pull request #1202 from lammps/hyper
Add Hyper-dynamics to REPLICA package
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2018-11-13 15:17:30 -05:00 |
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380f0e4971
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remove some debugging code
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2018-11-13 08:06:40 -07:00 |
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b776f0f29f
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remove dead code and silence warnings about unused parameters
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2018-11-12 21:11:55 -05:00 |
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443644025f
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silence compiler warnings
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2018-11-12 20:50:14 -05:00 |
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c4c90a96ec
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avoid void return from non-void function
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2018-11-12 20:49:01 -05:00 |
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5cb2463204
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c++ style include files do not have a .h extension
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2018-11-12 20:33:30 -05:00 |
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5a4e44b75a
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remove accidentally duplicated code
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2018-11-12 20:27:21 -05:00 |
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