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
601f2bf137
Merge pull request #3747 from rbberger/doc_theme_upgrade
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docs: upgrade lammps_theme based on sphinx_rtd_theme 1.2.0
2023-04-22 10:56:25 -04:00
4c0705a741
Be more specific about web browser support after tests on browserstack.com
2023-04-22 06:15:16 -04:00
2667543e0e
docs: set language to en
2023-04-21 21:45:56 -06:00
f60ed39322
docs: upgrade lammps_theme based on sphinx_rtd_theme 1.2.0
2023-04-21 21:37:58 -06:00
3e05efa1f3
must initialize vest_temp to null to avoid segfaults
2023-04-21 18:13:18 -04:00
7c723b4852
add support for a region keyword to fix edpd/source and fix tdpd/source
2023-04-21 17:58:28 -04:00
77ad4fdac6
must initialize vest_temp to null to avoid segfaults
2023-04-21 17:47:06 -04:00
d1ecb206f6
fix spelling and reformat
2023-04-21 17:46:42 -04:00
4890d820f6
enable and apply clang-format
2023-04-21 12:27:14 -04:00
b7350188a4
use ubuf() to encode/decode tagints into communication buffers
2023-04-21 12:27:02 -04:00
30cdb635c2
modernize
2023-04-21 12:23:35 -04:00
8cfac6fd60
consolidate enum into header file
2023-04-21 12:23:03 -04:00
2197d62c2f
Merge remote-tracking branch 'github/develop' into collected-small-fixes
2023-04-20 20:04:55 -04:00
e6e7121445
Merge pull request #3744 from jtclemm/granular-updates
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Small fixes to GRANULAR
2023-04-20 19:51:52 -04:00
5c8f3a0c95
avoid 32-bit integer overflow when allocating memory for neighbor list copy
2023-04-20 14:42:48 -04:00
6ef6d6f0b2
Fixing group mask bug in gran wall, clean up redundant nullptr assignments
2023-04-20 11:17:24 -06:00
b548a06270
Redefining already used variable name a->A in pair granular doc
2023-04-20 10:19:05 -06:00
c2027d7512
correct logic error when applying group masks
2023-04-20 08:51:09 -04:00
bf32d219d8
fix typo
2023-04-20 08:50:48 -04:00
