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6fbb96140f
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avoid INTEL package compilation failure with upcoming Intel compiler releases
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2024-08-22 17:42:14 -04:00 |
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c00326debc
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backport grid fixes from upstream
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2024-08-21 23:53:13 -04:00 |
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112f311591
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throw error when trying to use neigh_modify exclude with dynamic groups
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2024-08-21 10:34:46 -04:00 |
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f3be84a22b
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fix issues spotted by valgrind
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2024-08-20 09:31:03 -04:00 |
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d0cfe2d00f
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fix LATBOLTZ example
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2024-08-16 17:53:59 -04:00 |
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b1654f11c1
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fix issues with compute smd/vol and related docs
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2024-08-16 17:53:39 -04:00 |
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aa68d6aacd
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modernize access to fixes and flag incompatible wall fixes
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2024-08-16 17:52:12 -04:00 |
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bdc08a99fe
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backport fix STORE/GLOBAL bugfix PR #4270
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2024-08-10 10:23:45 -04:00 |
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fc6fe9e740
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add missing header
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2024-08-09 21:16:34 -04:00 |
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e2fede9076
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sync write_dump with upstream to avoid issues.
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2024-08-09 21:07:03 -04:00 |
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48cde7c566
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whitespace
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2024-08-08 21:47:26 -04:00 |
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14583e5fb6
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backport improved fix from upstream
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2024-08-08 21:36:52 -04:00 |
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ab2558db15
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improve error handling and reporting for MEAM user parameter file
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2024-08-08 21:28:38 -04:00 |
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5fa0c4951a
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sync with upstream
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2024-08-08 21:28:27 -04:00 |
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f8a0e1524e
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enforce initialization
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2024-08-01 22:12:40 -04:00 |
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592bd770a8
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flag as update 4
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2024-08-01 10:52:46 -04:00 |
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13c56473a2
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make sure a dump with ID WRITE_DUMP does not exist (e.g. as a leftover from a previous crash)
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2024-08-01 10:16:25 -04:00 |
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2f6567ad76
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Fix reading empty type label string in restart
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2024-07-31 10:16:19 -04:00 |
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6e7e2b7aee
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backport ValueTokenizer improvements from upstream
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2024-07-30 16:43:46 -04:00 |
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bdbb391364
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add Neighbor::get_xhold() required by fix ipi bugfixes
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2024-07-27 00:42:45 -04:00 |
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ea67e3104d
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backport bugfixes for fix ipi from development branch
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2024-07-26 23:35:14 -04:00 |
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6c94fb5eea
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Backport of PR #4243 by @jtclemm which fixes issue #3831
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2024-07-26 18:41:20 -04:00 |
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84bfbe7936
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make compatible with old and new style headers and make more specific
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2024-07-25 17:05:52 -04:00 |
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891e97ecf5
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cosmetic
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2024-07-25 17:00:35 -04:00 |
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1fa18a45a8
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re-align ReaxFF OpenMP version of ValidateLists with serial version
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2024-07-25 08:46:39 -04:00 |
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92d07ceba4
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Backport of commit 8bba2d12ec : Fix bug in GPU/CPU overlap
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2024-07-24 08:28:17 -04:00 |
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fe90838843
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fix typo in comment
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2024-07-23 19:03:58 -04:00 |
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2d0aa2daf5
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backport of occasional neighbor list rebuilt bugfix
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2024-07-23 05:44:42 -04:00 |
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88cd314dc9
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only print fix reaxff/bonds output during setup the first time
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2024-07-15 06:58:50 -04:00 |
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baa3c8e98c
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only call post_force() if it was selected as callback.
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2024-07-11 15:03:02 -04:00 |
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1a258d4349
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The post_force callback should also be called during "setup"
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2024-07-11 13:40:35 -04:00 |
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87bbd70fd2
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ensure atom map is reset by fix pour and fix deposit
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2024-07-03 00:39:21 -04:00 |
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850e4d14cd
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must use the "roots" communicator only on world->me == 0
Thanks to @joshuakempfert. See issue #4210
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2024-06-28 14:19:31 -04:00 |
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1d7b0b730f
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avoid segfault in fix shake/rattle when timestep is changed before run
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2024-06-22 14:20:38 -04:00 |
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2946087b45
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avoid access to uninitialized step_respa pointer in Nose-Hoover fixes
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2024-06-22 04:19:23 -04:00 |
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94b2cd7fc5
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don't throw an error when reading QEq parameters from file
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2024-06-19 18:27:47 -04:00 |
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dea53be1a5
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error out when extracting non-existent QEq paramters from ReaxFF, e.g. when using pair style hybrid
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2024-06-18 09:54:00 -04:00 |
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c3c72a3bff
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always return initialized data when extracting per-type info
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2024-06-18 09:48:54 -04:00 |
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3dda8d752c
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avoid segfault trying to delete non-copied style
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2024-06-16 01:28:44 -04:00 |
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e5809d8be1
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update Plumed support for version 2.8.4 and 2.9.1
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2024-06-10 09:58:20 -04:00 |
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9861c93225
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add OPENMP support for pair style hybrid/scaled
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2024-06-10 08:02:22 -04:00 |
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65b21b8772
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must reset "eval_in_progress[]" flags to avoid bogus circular dependency errors
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2024-06-03 07:50:16 -04:00 |
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8d8f6c3efd
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register build number for Windows 11 24H2
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2024-05-30 19:41:42 -04:00 |
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638f6e9551
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fix bug with newton_bond off
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2024-05-20 21:08:44 -04:00 |
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411574a39c
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Changed alpha_init initialization to avoid infinite loop with 0 starting
value.
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2024-04-27 02:43:50 -04:00 |
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874f5577d4
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Added a vectorstyle variable check for fix_ave_histo.cpp
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2024-04-27 02:41:12 -04:00 |
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c114938867
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Added symmetrization of cutoff in init_one() and fixed a print
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2024-04-04 21:05:03 -04:00 |
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e8294aa207
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Backport of PR #4098 from develop
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2024-04-04 21:04:19 -04:00 |
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6e32b0cada
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Allow compute spin for groups other than all
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2024-04-04 20:54:43 -04:00 |
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6243735af4
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Simplify output of windows version. If unknown build number just output "Windows Build #####"
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2024-04-04 20:54:03 -04:00 |
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