3f8cd4577c
update unit test
2023-05-02 16:20:29 -04:00
b6e211dd62
consistently declare variables when used only
2023-05-02 16:20:20 -04:00
e8a77c61ac
whitespace
2023-05-02 16:19:53 -04:00
3119434932
apply clang-format
2023-05-02 15:59:34 -04:00
8a9091595d
Revert "use more obvious representation of 2^53"
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This reverts commit ff29ef7d31
2023-05-02 15:56:45 -04:00
22eb09ee0f
sunc with GHub version
2023-05-02 13:44:04 -06:00
aa4447413a
expand to angles, dihedrals, impropers
2023-05-02 13:39:37 -06:00
d2bb1b420d
simplify and cleanup
2023-05-02 11:49:13 -04:00
eacb420e21
whitespace
2023-05-02 10:34:36 -04:00
12135bac77
add unit tests for compute count/type
2023-05-02 10:22:37 -04:00
c8d5b9e4d0
avoid uninitialized pointers
2023-05-01 23:52:04 -04:00
ff29ef7d31
use more obvious representation of 2^53
2023-05-01 20:57:32 -04:00
b38544a9e8
apply clang-format
2023-05-01 20:43:05 -04:00
73b8bb8617
fix bug that breaks compilation with -DLAMMPS_BIGBIG
2023-05-01 20:41:44 -04:00
fae0ef6cde
update count/type doc page
2023-05-01 15:21:56 -06:00
ef9ce62aa8
update broken bond doc page
2023-05-01 15:17:19 -06:00
2fe423cc70
bug fix
2023-05-01 09:20:20 -06:00
c282d8d5d0
add group support to new command
2023-05-01 09:01:03 -06:00
f644f7078c
doc page for new command
2023-04-29 18:50:15 -06:00
2c8a49bb26
new compute count_type
2023-04-29 18:14:24 -06:00
4a608dced6
Merge pull request #3756 from stanmoore1/triclinic_sort
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Fix bug in atom sorting with triclinic boxes
2023-04-27 17:53:44 -04:00
7c3deba4a6
whitespace
2023-04-27 11:21:31 -06:00
c95a349fae
Small tweak
2023-04-27 11:07:04 -06:00
1f54dc3ac4
Port changes to Kokkos
2023-04-27 11:04:39 -06:00
a4d56b56ab
Fix bug in atom sorting with triclinic boxes
2023-04-27 10:27:38 -06:00
717c3207d6
Merge pull request #3753 from akohlmey/tally-compute-warn
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Add warning message when the callback for a /tally compute was not run
2023-04-26 18:29:40 -04:00
f68603703f
add false positive
2023-04-26 15:35:03 -04:00
d4a3903ba3
improve error messages
2023-04-26 14:58:12 -04:00
367b0afb17
document additional pair style restrictions for /tally computes
2023-04-26 14:57:50 -04:00
9b9b14e614
add mechanism to record when Pair::ev_tally() was called and the corresponding callback functions
2023-04-26 14:49:57 -04:00
4aee151b0e
Merge pull request #3745 from akohlmey/collected-small-fixes
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Collected small changes and fixes
2023-04-24 23:52:57 -04:00
58ec69c34a
plug memory leak in FixNHIntel class
2023-04-24 20:58:18 -04:00
9f11cac393
updated apptainer build definitions for almalinux 8/9
2023-04-24 20:41:06 -04:00
217be1f274
improve error message handling for code shared between fix nvt/nph/npt
2023-04-24 17:32:47 -04:00
cbc635110a
Merge pull request #75 from jtclemm/collected-small-fixes
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Minor changes to the style/contribute modify pages
2023-04-24 16:59:38 -04:00
90496a663b
Minor changes to the style/contribute modify pages
2023-04-24 14:31:18 -06:00
d76c9a198d
fix spelling
2023-04-24 16:06:53 -04:00
b28e650308
add deprecation warning for cuboid and sphere keywords
2023-04-24 16:04:05 -04:00
3cd6c776e7
ignore GranSubModel styles until we have a more regularized granular pair style doc
2023-04-24 16:03:38 -04:00
a83c112e9f
Merge remote-tracking branch 'github/develop' into collected-small-fixes
2023-04-24 15:41:46 -04:00
c1da9c26a1
Merge pull request #3746 from akohlmey/fix-dpd-source-region
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Add support for a region keyword to fix edpd/source and fix tdpd/source
2023-04-24 12:46:42 -04:00
bbbdfd57e4
Merge pull request #74 from jtclemm/collected-small-fixes
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Adding changes to doc page
2023-04-24 11:59:49 -04:00
289601e814
Adding changes to doc page
2023-04-24 09:29:25 -06:00
31a7d10756
silence compiler warning
2023-04-23 17:41:33 -04:00
07de4abc08
refactor and reformat granular submodels
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- use override as needed
- delete default destructors
- make submodel data members protected and add getter functions
- remove unused constants
- import specific functions/constants from namespaces
- remove unused include files
- convert #define constants to static constexpr
- enable and apply clang-format
2023-04-23 17:41:23 -04:00
b9c940926f
silence compiler warnings
2023-04-22 17:50:41 -04:00
ddf801f08f
add missing override properties
2023-04-22 15:10:47 -04:00
c6c470a2c9
compilation fix for Fedora 38 from upstream
2023-04-22 13:04:47 -04:00
94f84409aa
make choice of Sphinx version more conservative
2023-04-22 10:59:12 -04:00
6ca91b01a1
Merge branch 'develop' into collected-small-fixes
2023-04-22 10:59:05 -04:00
