eedd953258
remove debug logic
2021-10-11 16:20:19 -06:00
7bed85ef19
add debug statements
2021-10-11 15:00:20 -06:00
f0940104f5
first version of new fix mol/swap command
2021-10-05 11:06:32 -06:00
ab51c1bd3d
Merge pull request #2977 from akohlmey/collected-small-changes
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Collected small changes
2021-10-04 11:07:03 -07:00
9d96e10048
silence compiler warning
2021-10-04 07:32:25 -04:00
dc2453a22b
silence some compiler warnings
2021-10-04 06:56:13 -04:00
5246cedda6
Fix misplaced MPI calls bug in pair style drip
2021-10-04 06:50:38 -04:00
0cbf70a385
make compatible with C
2021-10-01 15:24:59 -04:00
60c6669d68
Remove lammpsplugin.h from .gitignore
2021-10-01 13:21:42 -06:00
139dfd89e2
for improved C++20 compatibility
2021-10-01 15:14:53 -04:00
cc2d08506e
accelerator_*.h files should not be ignored
2021-10-01 12:55:39 -06:00
bed1ff9a95
Remove more files from .gitignore
2021-10-01 12:46:06 -06:00
61c465c6f3
simplify creation of computes in fix ipi and fix plumed
2021-10-01 14:32:19 -04:00
7e7b8acf4b
Update .gitignore
2021-10-01 12:12:53 -06:00
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
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
