69a8dfe4d9
whitespace
2021-10-02 18:12:32 -04:00
dcaed72b6d
update embedded docs
2021-10-02 17:29:21 -04:00
c6bdab8b4c
disable optimization of cputime function for MSVC++ to avoid bogus 0s reports
2021-10-02 17:29:05 -04:00
37bfe3d0ce
integrate platform sub-namespace into source code and documentation
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this updates function calls to functions that have been moved from
the utils namepsace or the Info class to platform::
2021-10-02 16:55:11 -04:00
a8193f42b8
Merge branch 'master' into platform-namespace
2021-10-01 21:58:52 -04:00
434c170097
apply clang-format
2021-10-01 00:58:38 -04:00
01fb33cb5d
fix memory allocation bug causing memory corruption on 32-bit arches
2021-10-01 00:57:02 -04:00
56cd66a6c3
Merge branch 'master' into parse-logical-keyword
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# Conflicts:
# src/H5MD/dump_h5md.cpp
2021-09-29 23:05:59 -04:00
c30ba70fab
Merge pull request #2957 from akohlmey/next_release_version
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Step version strings for stable release
2021-09-29 20:40:00 -04:00
8d6adfa0d1
Merge pull request #2966 from akohlmey/cmake-tweaks
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Tweaks to CMake build for portability and early detection of build problems
2021-09-29 19:46:33 -04:00
15b3e875d5
import files for platform namespace from standalone project w/o updating LAMMPS
2021-09-29 16:29:25 -04:00
a5ed701908
make Nevery keyword per-reaction
2021-09-29 14:40:22 -04:00
dd4b195552
silence compiler warnings
2021-09-29 14:04:01 -04:00
8a35ea05bc
Prevent neigh list from copying "unique" stencil/bin
2021-09-28 15:33:44 -06:00
b3c8f85ff9
make sure the one_coeff flag is applied to sub-styles
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since the check for Pair::one_coeff was moved to the Input class (to
reduce redundant code), hybrid substyles could "escape" that requirement.
Thus checks have to be added to the hybrid coeff() methods.
2021-09-28 04:39:46 -04:00
53e227766a
make "make package-update" and "make package-overwrite" less verbose
2021-09-27 18:01:37 -04:00
09e0214f7d
remove references to USER packages, have package lists alphabetically sorted
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"make package-update" or "make pu" must be processed in the special order
because of inter-package dependencies
2021-09-27 18:01:01 -04:00
395e22457c
add -std=c++11 to a number of machine makefiles for traditional make build
2021-09-27 16:28:55 -04:00
ea030c6dd8
Merge branch 'master' into collected-small-changes
2021-09-26 18:12:40 -04:00
f3b1da83f7
Merge pull request #2956 from stanmoore1/kk_eam_alloy
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Fix bug in Kokkos pair_eam_alloy on GPUs
2021-09-26 17:57:03 -04:00
b1d65f001e
Merge pull request #2949 from ellio167/kim-print-dirs
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Add log file printing of KIM search directories in 'kim init'
2021-09-26 16:34:15 -04:00
b24079fe33
cleaner variant of version check, add directory numbering
2021-09-26 11:24:03 -04:00
18a3728800
Adjust for kim-api bug
2021-09-26 08:36:02 -05:00
184e5fd779
step version strings for stable release
2021-09-25 23:04:53 -04:00
0534d98987
update .gitignore for recent additions
2021-09-25 15:54:33 -04:00
64cfd90eeb
apply current include file conventions
2021-09-25 13:36:39 -04:00
6f87b1236a
cosmetic
2021-09-25 10:42:52 -04:00
53e773e438
calling fwrite() with a null pointer causes undefined behavior. avoid it.
2021-09-25 10:18:55 -04:00
1435a96d6e
Fix bug in Kokkos pair_eam_alloy
2021-09-25 07:20:24 -06:00
85bc9911b8
use proper integer type for atom IDs
2021-09-24 16:57:06 -04:00
b3a8a7bf6f
in floating point math a*b may be zero even if both a>0 and b>0
2021-09-24 16:43:07 -04:00
2df1107561
fix string formatting bugs in fix npt/cauchy
2021-09-24 15:52:01 -04:00
973cf017a9
do not call memset on a null pointer
2021-09-24 15:32:59 -04:00
42dca75225
add check and suitable error message when fp64 is required but not available
2021-09-24 12:17:58 -04:00
f641b1c659
final chunk of changes to apply utils::logical()
2021-09-23 07:30:40 -04:00
5142300b2e
undo "risky" C++20 related changes
2021-09-22 12:22:52 -04:00
ce05ed15c1
adjust for compatibility with C++20 compilers
2021-09-21 23:52:30 -04:00
f2aacca803
modernize and fix some memory leaks
2021-09-21 22:03:38 -04:00
914f035475
a few more converted commands and updates for unit tests
2021-09-21 17:23:41 -04:00
c3d34e8656
only accept lower case to be consistent with the rest of the input
2021-09-21 14:18:23 -04:00
6227396afd
for consistency with utils::logical()
2021-09-21 14:15:23 -04:00
1ba77e1629
apply utils::logical() in more places
2021-09-21 14:15:02 -04:00
41a3eccd1c
apply utils::logical() to more commands
2021-09-21 07:48:50 -04:00
6adac6b637
Merge branch 'master' into parse-logical-keyword
2021-09-20 20:41:48 -04:00
8d8c710982
Merge pull request #2942 from akohlmey/next_patch_release
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Step version strings for the next patch release
2021-09-20 20:35:23 -04:00
f340e15587
update version strings
2021-09-20 16:26:47 -04:00
100da95e3a
convert yes/no on/off flags in the package command(s)
2021-09-20 16:15:24 -04:00
b73c9280c9
improve error message
2021-09-20 13:58:48 -04:00
f80259dfae
some applications of the new function
2021-09-19 19:05:40 -04:00
860a93aa8b
fix spelling issues
2021-09-19 18:32:45 -04:00
