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30100d33c6
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get rid of tabs and trailing whitespace
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2020-06-15 17:37:45 -04:00 |
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edc7237f15
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more thorough checking if the reaxff force field is consistent.
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2020-06-07 10:46:50 -04:00 |
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1418ec4ace
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make MIN_HBONDS define for reax/c configurable via an input option
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2020-05-01 23:22:48 -04:00 |
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b6b022b610
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whitespace cleanup: remove trailing blanks
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2019-11-03 11:03:39 -05:00 |
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9e7ca428aa
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whitespace cleanup: remove (evil) tabs
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2019-11-03 11:01:42 -05:00 |
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dcb1b6500b
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allow regexp matches for Modify::find_fix_by_style() and consolidate usage of searching for fixes
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2019-10-18 06:59:27 -04:00 |
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a50d57bceb
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Merge branch 'master' into improve-include-consistency
# Conflicts:
# src/utils.cpp
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2019-07-19 17:57:58 -04:00 |
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8526e7a4cd
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checking return value of ?scanf() calls to detect problems parsing files
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2019-07-19 11:14:39 -04:00 |
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d05787ab99
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clean up include in USER-REAXC
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2019-07-11 07:16:53 -04:00 |
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06dcc9e283
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Merge branch 'master' into improve-include-consistency
# Conflicts:
# src/USER-MESO/atom_vec_tdpd.cpp
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2019-07-09 14:50:00 -04:00 |
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df7c56d881
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use suffix compatible pair style matching when looking for ReaxFF pair style
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2019-06-28 05:28:54 -04:00 |
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4ec3a508fc
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bulk removal of #include <cstdio> from header files
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2019-06-27 21:54:07 -04:00 |
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08ac695a06
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move include statements from headers to implementation files where possible in USER-REAXC
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2019-06-27 01:03:08 -04:00 |
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8dcd6fc48c
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provide alternative to gettimeofday() for MSVC compilation
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2019-05-29 20:13:26 -04:00 |
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d9fc4a152b
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simplify handling of fix id for fix reaxc. remove shadowed variable.
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2019-04-26 14:25:57 -04:00 |
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0e7d647aeb
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Switch to sprintf() instead of std::string etc.
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2019-04-25 16:50:17 -05:00 |
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b93d9e6f7f
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reaxc: Fixes to allow multiple object instances
Move LR into system structure
Make fix_reaxc have unique id for each instance
closes #1432
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2019-04-25 10:44:08 -05:00 |
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d6a12f6c3e
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roll back ineffective changes and add zeroing of allocated storage
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2019-04-06 11:22:22 -04:00 |
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efa8c8d58b
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sanitize file pointer access handling
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2019-04-06 11:21:43 -04:00 |
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bcb6e1be4f
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disable fdotr for virial also for regular pair style reax/c
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2019-04-06 09:45:19 -04:00 |
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3d7a4fb945
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silence compiler warnings, remove dead code
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2019-04-05 17:04:07 -04:00 |
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e56d69a267
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silence compiler warnings
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2019-04-05 16:52:03 -04:00 |
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8b2a8ad08b
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fix stupid typo
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2019-04-05 06:32:59 -04:00 |
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42e8a7613e
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stop with error or print a warning when the system or atom ids get to large for reax/c pair styles
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2019-04-05 06:29:38 -04:00 |
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4f026b9b38
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remove trailing whitespace
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2019-04-05 06:14:10 -04:00 |
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9543335613
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Merge branch 'master' into collected-small-changes
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2019-04-05 06:05:22 -04:00 |
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f4159ff592
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implement different -DLAMMPS_BIGBIG workaround without breaking format
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2019-04-05 05:53:19 -04:00 |
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78bab6ee39
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make format macros in USER-REAXC compatible with -DLAMMPS_BIGBIG
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2019-04-04 16:36:57 -04:00 |
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6ff1fee6d6
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more simplifications
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2019-04-04 09:54:39 +02:00 |
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501558743b
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Merge with current master
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2019-04-03 19:17:15 +02:00 |
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d7a5bf4e16
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Repair last commit
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2019-04-03 18:52:14 +02:00 |
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1a105253c1
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Check the MPI rank differently
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2019-04-03 18:24:38 +02:00 |
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f2f49e60bf
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Make some errors more elaborate + change some error->all to error->one
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2019-04-03 18:12:12 +02:00 |
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6cb120d691
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get rid of "using" in USER-REAXC header
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2019-04-02 23:20:53 -04:00 |
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799c16a8b2
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restore a removed check + print some warnings only once
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2019-04-01 17:04:09 +02:00 |
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adbc64b45e
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Cleaning includes + changing error->all to error->one
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2019-04-01 16:34:34 +02:00 |
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eedc88eb9b
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MPI_Abort removed from reax/c/kk + fixed some declarations
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2019-03-25 18:01:31 +01:00 |
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88755aefca
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Added support for reax/c/omp
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2019-03-25 17:44:52 +01:00 |
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a89a2de9d4
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Removed unnecessary MPI_comm
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2019-03-25 16:45:59 +01:00 |
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83e458af0b
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Cleaning changes 2
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2019-03-25 15:22:20 +01:00 |
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99acb4ac54
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Cleaning changes 1
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2019-03-25 15:00:52 +01:00 |
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111ff4475e
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Pointer moved to reax lists
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2019-03-25 14:18:55 +01:00 |
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06a57dd659
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use ev_unset for all pair styles
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2019-03-13 17:49:16 +01:00 |
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3a4bb6f980
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All errors and warning are now printed through LAMMPS
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2019-03-12 20:19:56 +01:00 |
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bfa950a7e9
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Added initialization for grown arrays
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2019-03-05 22:40:10 +01:00 |
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146e2f283a
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Better error handling in reaxc_forces
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2019-03-05 19:11:33 +01:00 |
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d8845b6817
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Added initialization of the entire num_bonds and num_hbonds arrays
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2019-03-01 13:13:11 +01:00 |
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0c4e76ce84
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bugfix for fix qeq/reax to make it usable without pair reax/c
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2019-02-05 11:55:02 +01:00 |
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327ca344ff
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make fix qeq/shielded fully compatible with pair style reax/c as a replacement for fix qeq/reax
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2019-01-31 13:49:05 +01:00 |
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1991ff6c48
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consistent formatting: replace "if( XXX)" with "if (XXX)"
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2018-12-29 17:08:12 -05:00 |
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