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276b89366a
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add global error message buffer for exceptions creating a LAMMPS instance
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2023-07-25 13:05:27 -04:00 |
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9669bf3d3b
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move creation of internal computes and variables before lmp->init() so they are initialized
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2023-07-21 11:25:44 -04:00 |
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2da908190b
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make error messages consistent and improve their grammar
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2023-07-21 11:24:57 -04:00 |
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0b57ea246c
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update dump styles to use Compute::is_initialized()
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2023-07-20 21:48:51 -04:00 |
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78880c9099
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update reset_atoms image to call Compute::init_flag() as a workaround
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2023-07-20 21:28:45 -04:00 |
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c7996b506a
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make use of Compute::is_initialized() and Compute::init_flags()
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2023-07-20 20:31:48 -04:00 |
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6c6258371b
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add init_flags() and is_initialized() methods
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2023-07-20 20:31:16 -04:00 |
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7d46165c2a
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Fix compile bug in Kokkos MEAM styles
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2023-07-20 13:31:34 -06:00 |
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2e2624d719
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update loop over adapt fixes logic
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2023-07-18 11:10:41 -04:00 |
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cea202ebe9
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include file is not needed
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2023-07-18 11:09:09 -04:00 |
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7a04e048fe
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make certain radvary is initialized in constructor
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2023-07-18 11:08:59 -04:00 |
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1057fa9b00
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move diamflag from fix adapt and adapt/fep to base class for cleaner code
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2023-07-17 22:17:05 -04:00 |
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3568cced4b
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update comment
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2023-07-17 09:52:44 -04:00 |
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27aa6898f8
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modernize access for fixes and computes
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2023-07-16 20:24:22 -04:00 |
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89d82fde22
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modernize access to list of fixes
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2023-07-16 15:20:36 -04:00 |
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fd0a72eab5
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modernize and consolidate style across all three temper command variants
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2023-07-15 12:37:12 -04:00 |
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5e1c722b10
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Merge branch 'develop' into collected-small-changes
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2023-07-14 20:09:27 -04:00 |
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e6873bb7c8
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modernize code
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2023-07-14 20:08:34 -04:00 |
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78d3d4948f
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fix off-by-one bug in argument parsing
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2023-07-14 20:08:21 -04:00 |
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2090d33d5f
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Merge pull request #3848 from ndtrung81/amoeba-gpu-bugfix
Bugfix for AMOEBA/HIPPO GPU
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2023-07-14 18:32:58 -04:00 |
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02d189fb23
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avoid false positive with static code analysis
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2023-07-13 10:53:56 -04:00 |
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df2cfe28c4
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Merge pull request #3850 from jibril-b-coulibaly/BPM
BPM package: allow bonded atoms to be excluded from neighbor lists if BPM cannot break + doc update
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2023-07-12 18:38:08 -04:00 |
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fe95dbc82f
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enforce all special_bonds weights to be 1.0 when overlay/pair is used
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2023-07-12 11:37:17 -06:00 |
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eb52112a57
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Merge branch 'develop' into collected-small-fixes
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2023-07-11 23:07:52 -04:00 |
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564a8e88c1
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use blanks on both sides of comparison operators not only one, remove blanks next to parenthesis
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2023-07-11 10:31:16 -04:00 |
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3328389baf
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Merge pull request #3814 from rohskopf/jax
JAX ML-IAP Unified connection & examples
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2023-07-11 07:15:18 -04:00 |
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4d8ef552c4
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remove dead code, trim namespace imports
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2023-07-10 22:42:49 -04:00 |
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a4b3306b7c
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fix error message
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2023-07-10 18:48:13 -04:00 |
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cb27cb644f
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Merge remote-tracking branch 'github/develop' into collected-small-fixes
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2023-07-10 13:11:24 -04:00 |
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469ffc7aba
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Merge pull request #3845 from ndtrung81/dielectric-updates2
Update and bugfix for the DIELECTRIC package
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2023-07-10 11:50:23 -04:00 |
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2607212363
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update for upstream changes
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2023-07-09 21:21:39 -04:00 |
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63c28337ab
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Merge branch 'develop' into collected-small-fixes
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2023-07-09 21:20:07 -04:00 |
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91b16c5945
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make certain conductivity class member is always initialized
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2023-07-09 21:10:44 -04:00 |
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60b45f9766
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correct error message
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2023-07-09 18:01:19 -06:00 |
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75a2557e82
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fix bugs where an Atom::tag value was stored in an int and not a tagint
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2023-07-09 15:41:39 -04:00 |
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d6412dc97b
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Attempted to resolve issues with switching from acctyp4 to acctyp3 in tep, fieldp since the changes in PR #3675, noting some changes with Intel OCL PR #3663
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2023-07-08 00:50:19 -05:00 |
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651ed1960d
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add per-atom data bugfix from Stan for fix ave/histo and fix ave/histo/weight
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2023-07-07 18:29:28 -04:00 |
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6a8ca34ce8
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Merge pull request #3843 from dsbolin/gran_heat
Minor bug fix and enhancements for granular heat transfer
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2023-07-06 21:09:23 -04:00 |
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a3b9914f62
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make error messages consistent with keyword values yes/no. Allow coul weight for 1-2 bonds to be zero for break no to eliminate bonded atoms from neighbor list when bonds cannot break
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2023-07-06 17:48:49 -06:00 |
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6f289df980
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enable and apply clang-format
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2023-07-06 15:05:36 -04:00 |
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6d8f5a38ea
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improve error messages
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2023-07-06 15:03:38 -04:00 |
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bf0372280e
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remove dead code
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2023-07-06 14:59:09 -04:00 |
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55b7b3d999
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whitespace fixes
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2023-07-06 14:03:07 -04:00 |
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8ae5ab57fc
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non-ellipsoid particles you have a 1,0,0,0 quaternion and 1,1,1 shape
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2023-07-06 09:17:27 -04:00 |
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afe2226797
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Merge pull request #3830 from akohlmey/collected-small-fixes
Collected small changes and fixes
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2023-07-06 00:39:42 -04:00 |
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ef3de795c5
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Merge pull request #3839 from stanmoore1/kk_makefiles
Kokkos Makefiles
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2023-07-06 00:37:26 -04:00 |
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ad14862cd0
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Merge pull request #3827 from jtclemm/BPM
Bugfix and documentation corrections for BPM+Granular packages
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2023-07-06 00:35:58 -04:00 |
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d57e1be942
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avoid division by zero in angle style dipole
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2023-07-04 08:13:06 -04:00 |
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9031d79791
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Add Makefile for Perlmutter
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2023-07-03 21:47:47 +00:00 |
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9dd5ceaf4e
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Kokkos Makefiles
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2023-07-03 15:06:23 -06:00 |
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