84666543d1
Merge pull request #2998 from akohlmey/collected_small_changes
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Collected small changes and bugfixes
2021-10-19 10:33:51 -04:00
1cd0551197
more direct version of clearing out loaded plugins
2021-10-19 08:27:49 -04:00
81a5beb8cc
must not have folders names differing only in case: "MC" versu "mc"
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This is causing problems on MacOS and Windows with case preserving
but case insensitive file systems.
2021-10-18 18:13:21 -04:00
f9e99f1f4c
wipe out all loaded plugins before destroying the LAMMPS instance
2021-10-18 18:04:04 -04:00
0e369fb9b5
update example to represent recent style changes.
2021-10-18 13:47:29 -04:00
87b63f768f
Only check for GPU double precision support if a GPU is present
2021-10-18 12:15:05 -04:00
26b368848b
Add support for an "Update #" appendix to the version string
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This is for informative output only, so that any code depending
on the LAMMPS_VERSION define will not have to be changed and no
warnings will be printed etc.
2021-10-17 18:06:29 -04:00
1e9da5a25b
port dump vtk to correctly support custom per-atom arrays and fix some bugs
2021-10-17 10:58:33 -04:00
6145ef9cd2
fix bugs related to custom per-atom properties in dump style custom
2021-10-17 10:57:16 -04:00
f392b089a4
modernize
2021-10-16 21:40:17 -04:00
cfdf9cee5d
modernize
2021-10-16 21:28:18 -04:00
e990a1cf61
remove ambiguity between "double_precision" class member variable and function
2021-10-16 21:07:04 -04:00
8cf030e476
small tweak for mixed precision GPU runs
2021-10-16 07:28:16 -04:00
59d79ce176
update googletest to version 1.11
2021-10-16 07:16:40 -04:00
ab30ed4ca9
modernize
2021-10-16 05:35:24 -04:00
83e58eadb7
correct expansion of fix/compute/variable arguments to avoid bogus thermo outpu
2021-10-15 20:23:31 -04:00
6827f71f26
pppm kspace styles also require -DFFT_SINGLE when using GPUs in single precision
2021-10-15 20:23:07 -04:00
47523da16b
allow single precision FFT introspection
2021-10-15 20:03:39 -04:00
5140d26748
plug memory leaks
2021-10-15 16:59:53 -04:00
98cdfa1016
fix bug detected by coverity scan
2021-10-15 09:29:47 -04:00
ef04f6ca69
Merge pull request #2993 from akohlmey/collected_small_changes
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Collected small changes and fixes
2021-10-14 15:32:42 -04:00
5a90bca49e
Merge pull request #2994 from akohlmey/more-clang-tidy-refactor
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Second chunk of semi-automatic refactoring with clang-tidy
2021-10-14 13:33:00 -04:00
64268de24b
Merge branch 'master' into collected-small-changes
2021-10-14 13:31:30 -04:00
356dbab587
Merge pull request #2991 from mphowardlab/bugfix-brownian
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Fix Brownian noise scale factor
2021-10-14 12:23:04 -04:00
267bc7ae2d
avoid (unlikely) integer overflows with very large systems
2021-10-14 08:07:43 -04:00
d857685e74
use emplace_back() instead of push_back()
2021-10-14 01:31:48 -04:00
2106075320
use call-by-value with std::move() function
2021-10-14 01:30:18 -04:00
e56cc9be00
use initializer list instead of explicit constructor
2021-10-14 01:12:44 -04:00
27145d2789
catch up on refactoring default destructors that were missed previously
2021-10-14 01:12:04 -04:00
3ad75c40ec
catch up on previous clang-tidy refactor for files that were skipped before
2021-10-13 23:59:43 -04:00
2fba6b44e4
use '= default' when default functions should be used
2021-10-13 23:59:05 -04:00
34d54247b6
Merge branch 'develop' into collected_small_changes
2021-10-13 22:55:21 -04:00
cc416b97f0
Merge pull request #2990 from akohlmey/clang-tidy-refactor
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First chunk of semi-automated refactoring using clang-tidy
2021-10-13 22:51:25 -04:00
3f3d44bc25
add new files
2021-10-13 22:47:37 -04:00
a1572ce9a5
link with -ldl except on Windows for dlopen/dlclose/dlsym support
2021-10-13 22:47:25 -04:00
f4851e9103
change check for reset image flags to print messages only once per data file
2021-10-13 21:54:18 -04:00
a1fb6902d5
Merge pull request #2992 from lammps/molswap
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Add a new fix mol/swap command
2021-10-13 21:33:52 -04:00
afad3f42d5
Report only compatible GPU, i.e. no GPU if mixed/double precision is requested by the hardware does not support it
2021-10-13 21:15:16 -04:00
c322064ff3
Merge pull request #2931 from stanmoore1/acks2_release
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Add ACKS2 charge equilibration method to REAXFF and support for electric fields in qeq/reaxff
2021-10-13 20:27:57 -04:00
c5617dc006
fix spelling and make consistent
2021-10-13 19:25:09 -04:00
660bced187
whitespace, pointer initializer, and permission fixes
2021-10-13 19:17:42 -04:00
69a3b5b215
move common init() code into base class. warn when used with fix efield
2021-10-13 18:54:10 -04:00
a922c91c1a
document restrictions to using ReaxFF charge equilibration with fix efield
2021-10-13 18:53:09 -04:00
06ef216e61
protect against using multiple fix efield instances. improve error messages.
2021-10-13 18:26:09 -04:00
c8dc6c5010
whitespace
2021-10-13 18:25:13 -04:00
547b9850b9
tiny optimization
2021-10-13 18:18:58 -04:00
56ce880b32
update force-style test data with corrected efield strength computation
2021-10-13 18:06:49 -04:00
f206eab338
mv examples/gcmc to mc, add 2 scripts for fix mol/swap
2021-10-13 15:02:33 -06:00
74219585f3
Update log files
2021-10-13 14:03:50 -06:00
5f7e56e1c2
Fix Brownian noise scale factor
2021-10-13 14:51:58 -05:00
