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
...
Thanks to @joshuakempfert. See issue #4210
2024-06-28 14:19:31 -04:00
0717019b2d
remove INTEL package from cross-compiler config.
...
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
1d7b0b730f
avoid segfault in fix shake/rattle when timestep is changed before run
2024-06-22 14:20:38 -04:00
2946087b45
avoid access to uninitialized step_respa pointer in Nose-Hoover fixes
2024-06-22 04:19:23 -04:00
94b2cd7fc5
don't throw an error when reading QEq parameters from file
2024-06-19 18:27:47 -04:00
dea53be1a5
error out when extracting non-existent QEq paramters from ReaxFF, e.g. when using pair style hybrid
2024-06-18 09:54:00 -04:00
c3c72a3bff
always return initialized data when extracting per-type info
2024-06-18 09:48:54 -04:00
82b86031ef
update fix plumed API version check and add reminder comments to build files
2024-06-17 07:15:15 -04:00
3dda8d752c
avoid segfault trying to delete non-copied style
2024-06-16 01:28:44 -04:00
e5809d8be1
update Plumed support for version 2.8.4 and 2.9.1
2024-06-10 09:58:20 -04:00
9861c93225
add OPENMP support for pair style hybrid/scaled
2024-06-10 08:02:22 -04:00
65b21b8772
must reset "eval_in_progress[]" flags to avoid bogus circular dependency errors
2024-06-03 07:50:16 -04:00
8d8f6c3efd
register build number for Windows 11 24H2
2024-05-30 19:41:42 -04:00
7d2238d7be
install runtime dlls for LAMMPS library only with -DBUILD_SHARED_LIBS=yes
2024-05-20 21:11:22 -04:00
638f6e9551
fix bug with newton_bond off
2024-05-20 21:08:44 -04:00
a6979e5489
support that cmdargs is used multiple times and may be bytearrays directly
2024-05-20 21:08:32 -04:00
411574a39c
Changed alpha_init initialization to avoid infinite loop with 0 starting
...
value.
2024-04-27 02:43:50 -04:00
874f5577d4
Added a vectorstyle variable check for fix_ave_histo.cpp
2024-04-27 02:41:12 -04:00
456449d4ff
downgrade macOS to version 13
2024-04-27 02:40:41 -04:00
22cfd97f46
make pip install packages in virtual environment
2024-04-27 02:40:26 -04:00
453469d6fe
breathe is currently not compatible with sphinx 7.3
...
# Conflicts:
# doc/utils/requirements.txt
2024-04-16 19:52:20 -04:00
e699ced7bd
make PyLammps mass property compatible with per-atom masses.
2024-04-14 18:27:55 -04:00
6baa2f432c
pylammps: fix get atom.mass by atom.type
2024-04-14 18:27:42 -04:00
c114938867
Added symmetrization of cutoff in init_one() and fixed a print
2024-04-04 21:05:03 -04:00
e8294aa207
Backport of PR #4098 from develop
2024-04-04 21:04:19 -04:00
6e32b0cada
Allow compute spin for groups other than all
2024-04-04 20:54:43 -04:00
6243735af4
Simplify output of windows version. If unknown build number just output "Windows Build #####"
2024-04-04 20:54:03 -04:00
5816c0875a
Fix bug in Kokkos when shrink-wrapping with no atoms
2024-04-04 20:53:29 -04:00
