0cb72423b8
Merge pull request #4177 from lammps/maintenance
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Fourth Set of Collected Bug Fixes and Maintenance Updates for 2 August 2023 Stable release
2024-08-28 17:22:37 -04:00
8fc48ad374
backport support for building PLUMED as plugin
2024-08-28 16:14:22 -04:00
6fbb96140f
avoid INTEL package compilation failure with upcoming Intel compiler releases
2024-08-22 17:42:14 -04:00
c00326debc
backport grid fixes from upstream
2024-08-21 23:53:13 -04:00
112f311591
throw error when trying to use neigh_modify exclude with dynamic groups
2024-08-21 10:34:46 -04:00
f3be84a22b
fix issues spotted by valgrind
2024-08-20 09:31:03 -04:00
307a5b9592
fix bug causing memory corruption and clean up lmp_f2c.h header
2024-08-18 23:48:47 -04:00
14d9e2b722
not using sphinx-design
2024-08-16 18:06:24 -04:00
78fe9585a4
populate dump style index by moving commands off of commands_list.rst
2024-08-16 17:58:55 -04:00
f0f8b49afb
distribute additional LaTeX files for better looking manual
2024-08-16 17:57:48 -04:00
d0cfe2d00f
fix LATBOLTZ example
2024-08-16 17:53:59 -04:00
b1654f11c1
fix issues with compute smd/vol and related docs
2024-08-16 17:53:39 -04:00
6573a8d882
fix typo
2024-08-16 17:52:58 -04:00
aa68d6aacd
modernize access to fixes and flag incompatible wall fixes
2024-08-16 17:52:12 -04:00
bdc08a99fe
backport fix STORE/GLOBAL bugfix PR #4270
2024-08-10 10:23:45 -04:00
fc6fe9e740
add missing header
2024-08-09 21:16:34 -04:00
e2fede9076
sync write_dump with upstream to avoid issues.
2024-08-09 21:07:03 -04:00
48cde7c566
whitespace
2024-08-08 21:47:26 -04:00
14583e5fb6
backport improved fix from upstream
2024-08-08 21:36:52 -04:00
ab2558db15
improve error handling and reporting for MEAM user parameter file
2024-08-08 21:28:38 -04:00
5fa0c4951a
sync with upstream
2024-08-08 21:28:27 -04:00
f8a0e1524e
enforce initialization
2024-08-01 22:12:40 -04:00
592bd770a8
flag as update 4
2024-08-01 10:52:46 -04:00
13c56473a2
make sure a dump with ID WRITE_DUMP does not exist (e.g. as a leftover from a previous crash)
2024-08-01 10:16:25 -04:00
3d7088a9d9
make LAMMPS python module compatible with mpi4py 4.x.x
2024-08-01 03:46:20 -04:00
2f6567ad76
Fix reading empty type label string in restart
2024-07-31 10:16:19 -04:00
910bb4e111
sphinx 7.4.x is the last series with compatbility for current breath
2024-07-30 22:29:34 -04:00
6e7e2b7aee
backport ValueTokenizer improvements from upstream
2024-07-30 16:43:46 -04:00
bdbb391364
add Neighbor::get_xhold() required by fix ipi bugfixes
2024-07-27 00:42:45 -04:00
ea67e3104d
backport bugfixes for fix ipi from development branch
2024-07-26 23:35:14 -04:00
6c94fb5eea
Backport of PR #4243 by @jtclemm which fixes issue #3831
2024-07-26 18:41:20 -04:00
84bfbe7936
make compatible with old and new style headers and make more specific
2024-07-25 17:05:52 -04:00
891e97ecf5
cosmetic
2024-07-25 17:00:35 -04:00
1fa18a45a8
re-align ReaxFF OpenMP version of ValidateLists with serial version
2024-07-25 08:46:39 -04:00
9a60dbbf31
apply version tag
2024-07-24 09:35:12 -04:00
92d07ceba4
Backport of commit 8bba2d12ec : Fix bug in GPU/CPU overlap
2024-07-24 08:28:17 -04:00
fe90838843
fix typo in comment
2024-07-23 19:03:58 -04:00
2d0aa2daf5
backport of occasional neighbor list rebuilt bugfix
2024-07-23 05:44:42 -04:00
696c2d15da
warn about problematic compiler versions and C++ standard combinations
2024-07-15 18:24:20 -04:00
b570782d5e
bugfix for unittest/fortran/wrap_configuration.cpp
2024-07-15 17:45:49 -04:00
88cd314dc9
only print fix reaxff/bonds output during setup the first time
2024-07-15 06:58:50 -04:00
7e51d1e049
fix compilation issue with latest QUIP/libAtoms code
2024-07-15 06:48:54 -04:00
d8c4115b86
update test since we have now one invocation also during setup
2024-07-11 15:03:10 -04:00
baa3c8e98c
only call post_force() if it was selected as callback.
2024-07-11 15:03:02 -04:00
1a258d4349
The post_force callback should also be called during "setup"
2024-07-11 13:40:35 -04:00
87bbd70fd2
ensure atom map is reset by fix pour and fix deposit
2024-07-03 00:39:21 -04:00
850e4d14cd
must use the "roots" communicator only on world->me == 0
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Thanks to @joshuakempfert. See issue #4210
2024-06-28 14:19:31 -04:00
0717019b2d
remove INTEL package from cross-compiler config.
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It doesn't do much goos since we're not using an Intel compiler
and we are running out of capacity for auto-exported symbols
for the LAMMPS shared library (limited to 65k).
2024-06-27 06:27:25 -04:00
0c7720843b
Make sure CMAKE_INSTALL_FULL_LIBDIR is defined when using it
2024-06-22 23:29:30 -04:00
4c18b2fe99
use suitable technical term
2024-06-22 14:26:07 -04:00
