85e581eb2a
enable and apply clang-format
2022-03-17 19:44:53 -04:00
58030009da
new math constants: DEG2RAD and RAD2DEG
2022-03-17 19:44:34 -04:00
6e7eedf148
enable and apply clang-format
2022-03-17 18:41:17 -04:00
fb8074d294
renormalize line endings. add .gitattributes to configure them explicitly
2022-03-17 18:21:31 -04:00
ff1a08f148
fixes to CMake build for ML-QUIP package from upstream
2022-03-17 18:07:12 -04:00
fc532ae1a0
list submodules to be updated explicitly for compatibility with CMake 3.16 and later
2022-03-17 16:53:44 -04:00
1e21b8fac1
enable and apply clang-format
2022-03-17 15:37:50 -04:00
57cf2a735a
add support for '-f' option to shell rm built-in command
2022-03-17 15:17:44 -04:00
8ffacb55ca
enable and apply clang-format
2022-03-17 12:20:17 -04:00
982a5719c4
correct mixed up force and energy in pair style harmonic/cut
2022-03-17 12:18:36 -04:00
9dfb099197
change platform::mkdir() to create entire path like "mkdir -p"
...
update the documentation of the shell command to current state
and specifically explain the difference between built-in and
external commands and correct where built in commands were described
as calling external commands.
2022-03-17 11:34:50 -04:00
b7ea33332f
spelling
2022-03-17 11:32:48 -04:00
1fbeba8fa7
remove dead code and silence compiler warnings
2022-03-17 10:12:00 -04:00
cf06f71514
more refactoring of MDI engine
2022-03-16 17:46:01 -06:00
9e91708e27
Merge pull request #3174 from akohlmey/collected-small-changes
...
Collected small changes
2022-03-16 16:20:28 -04:00
6d070c7043
more use of modernized APIs
2022-03-16 15:24:42 -04:00
396a95f7af
Merge pull request #12 from weinbe2/neigh_transpose
...
Addition of a "smart" transpose routine with scratch memory staging
2022-03-16 12:29:21 -06:00
7e2fef096f
use accessor function to get and process list of fixes
2022-03-16 14:18:09 -04:00
d49c27e362
Added a "smart" transpose routine with scratch memory staging for neighbor table transposes between LR and LL
2022-03-16 14:12:20 -04:00
31bc7b2864
Merge pull request #3170 from akohlmey/auto-load-plugins
...
Automatically load LAMMPS plugins if they are in folders listed in LAMMPS_PLUGIN_PATH environment variable
2022-03-16 13:53:14 -04:00
5a53b0fc03
import python3 compatibility changes to tools/python from upstream
2022-03-16 13:24:53 -04:00
4be3da727a
include tools/python in whitespace check
2022-03-16 13:22:39 -04:00
bb4268518b
make python 2 compatible
2022-03-16 12:56:19 -04:00
72425f1874
add '#' to make the list of headers a comment
2022-03-16 12:55:53 -04:00
b774464156
whitespace
2022-03-16 12:55:25 -04:00
ba19090631
Merge pull request #3173 from athomps/snap-inner
...
Inner cutoff switching function for SNAP descriptors and potentials
2022-03-16 12:43:23 -04:00
4894263215
Merge pull request #3167 from CDenniston/develop
...
Update LATBOLTZ package to new version
2022-03-16 12:22:48 -04:00
e3d4e80407
Merge branch 'develop' into collected-small-changes
2022-03-16 11:55:07 -04:00
0fd02ffd10
Merge pull request #3153 from aliehlen/log-pizza-updates
...
Log pizza updates
2022-03-16 11:50:31 -04:00
afc634eef2
Merge branch 'develop' of https://github.com/lammps/lammps into neigh_transpose
2022-03-16 08:44:09 -06:00
e550600ebe
Error fixed. Epsilon and sigma must also be symmetric
2022-03-16 09:09:52 -04:00
7cb13be52a
fix bug where it was not possible to use an absolute path for write_coeff
2022-03-16 09:08:47 -04:00
49b87f9929
enable/apply clang-format, remove redundant code, style fixes
2022-03-16 09:07:38 -04:00
edf7c274b9
Merge branch 'lj_cubic_error' of github.com:olavgal/lammps into collected-small-changes
2022-03-16 09:03:02 -04:00
92bfaeda10
fix bug where it was not possible to use an absolute path for write_coeff
2022-03-16 09:00:56 -04:00
0ac5d8223d
Whitespace
2022-03-16 13:06:32 +01:00
8ac1d5bbc5
Error fixed. Epsilon and sigma must also be symmetric
2022-03-16 13:04:36 +01:00
7215939a89
Streamline documentation
2022-03-16 10:47:56 +00:00
8d341e0714
remove EVAL command
2022-03-15 17:13:15 -06:00
99fa769800
more syncing
2022-03-15 16:15:57 -06:00
2a171cf2a2
sync new and old versions with current LAMMPS
2022-03-15 16:10:54 -06:00
636f00276e
sync with current Modify methods for fix lookup
2022-03-15 14:12:23 -06:00
25d8950f94
Merge branch 'develop' into neigh-request-refactor
2022-03-15 11:39:45 -04:00
8e585620c3
enable and apply clang-format
2022-03-14 17:14:40 -04:00
ec97d859b9
use tokenizer class for parsing
2022-03-14 17:14:01 -04:00
1d1dea56d8
whitespace and programming style fixes
2022-03-14 16:52:58 -04:00
43e486973f
cosmetic changes. remove debug comments and commented out code.
2022-03-14 14:40:38 -04:00
87429366f8
update plugin developer guide
2022-03-14 09:54:31 -04:00
46564c1ee8
recover compilation on windows
2022-03-12 18:43:53 -05:00
0778c12f04
plug memory leaks by freeing MPI data types
2022-03-12 18:06:01 -05:00
