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c78d4eab36
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update standard examples for new style names
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2021-07-21 22:52:43 -04:00 |
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9cf50eb4db
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add allocation and reduction for per-atom stress with OpenMP
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2021-07-21 22:44:18 -04:00 |
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5b46e679c8
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update style names
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2021-07-21 22:00:43 -04:00 |
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03249dec8b
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reformat
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2021-07-21 22:00:27 -04:00 |
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e12070316b
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fix spelling issue
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2021-07-21 22:00:18 -04:00 |
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f8f4af471f
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general rename of files, styles, and keywords from "reax/c", "reax", or "reaxc" to "reaxff"
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2021-07-21 21:52:25 -04:00 |
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5436975fa2
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update unit test reference data for REAXFF also with OpenMP enabled
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2021-07-21 16:01:28 -04:00 |
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b20fcbd686
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implement per-atom stress and nofdotr support for reax/c/omp
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2021-07-21 16:00:28 -04:00 |
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cf3bf374fa
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Merge branch 'master' into refactor-reaxff-parser
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2021-07-21 00:30:53 -04:00 |
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f5e7e26ef9
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Merge pull request #2836 from akohlmey/collected-small-changes
Collected small changes
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2021-07-20 20:51:59 -04:00 |
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6604508b55
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Merge branch 'master' into collected-small-changes
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2021-07-20 19:39:10 -04:00 |
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96389213ab
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Merge pull request #2788 from jtclemm/track-contacts
Track properties of pair interactions
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2021-07-20 19:38:21 -04:00 |
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2c77adaefb
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reformat with clang-format
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2021-07-20 19:36:44 -04:00 |
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de092206b9
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support using LAMMPS_POTENTIALS expansion for (primary) QUIP file and echo file and units
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2021-07-20 19:35:00 -04:00 |
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03f6244fef
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add quip SW potential file and corresponding unit test
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2021-07-20 19:34:06 -04:00 |
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8a4820a033
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add data/units comments to example quip potential files
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2021-07-20 19:31:52 -04:00 |
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600b0d34ca
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disable install command for build libquip.a (not needed)
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2021-07-20 19:31:04 -04:00 |
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c19d37990d
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reformat with clang-format
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2021-07-20 18:31:52 -04:00 |
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b9cc8c8d24
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Merge branch 'master' into collected-small-changes
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2021-07-20 18:14:02 -04:00 |
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2718596d65
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Merge pull request #2835 from ohenrich/cg-dna
Documentation: CG-DNA package
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2021-07-20 18:03:34 -04:00 |
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63794aa698
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Merge branch 'master' into track-contacts
# Conflicts:
# doc/src/Packages_details.rst
# src/DIELECTRIC/pair_coul_cut_dielectric.h
# src/MISC/fix_pair_tracker.cpp
# src/MISC/fix_pair_tracker.h
# src/MISC/pair_tracker.cpp
# src/MISC/pair_tracker.h
# src/pair_tracker.h
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2021-07-20 16:19:38 -04:00 |
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acfe590343
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whitespace
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2021-07-20 16:03:33 -04:00 |
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06d5bcb19b
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Merge branch 'master' into collected-small-changes
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2021-07-20 16:02:46 -04:00 |
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2a0c6ad979
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Merge pull request #2841 from donatas-surblys/heat-flux-virial-tally
A new tally compute to obtain virial heat flow from group 2 to group 1
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2021-07-20 16:01:30 -04:00 |
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d8ca3e4b16
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add support for automatically downloading and building libquip
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2021-07-20 16:00:42 -04:00 |
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eeea566093
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correct typo
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2021-07-20 14:32:30 -04:00 |
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b6e749f7fc
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reformat with clang-format
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2021-07-20 14:27:29 -04:00 |
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64a85fc762
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Merge pull request #2842 from wmbrownIntel/user-intel-llvm
Intel Package Update for CLANG/LLVM-based compiler
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2021-07-20 14:22:33 -04:00 |
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2a4b60d597
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in the output info section: flux -> flow
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2021-07-20 18:03:11 +09:00 |
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6fd1cda2a6
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update documentaion for heat/flux/tally and heat/flux/virial/tally
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2021-07-20 17:48:12 +09:00 |
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cfd9e31d18
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add links to heat/flux/virial/tally and add short descriptions for tally computes
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2021-07-20 13:31:41 +09:00 |
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1345c25f41
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Fixing issue where __INTEL_COMPILER not defined for next-gen (LLVM-based) in tersoff.
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2021-07-19 17:49:11 -07:00 |
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596845c8ef
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Merge branch 'master' of https://github.com/lammps/lammps into user-intel-llvm
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2021-07-19 11:25:42 -07:00 |
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d739c3bede
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Fixes to the Intel package to remove errors and warnings with clang-based compiler and support alternate preprocessor defines for the next-gen Intel compiler (currently not recommended for performance)..
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2021-07-19 11:16:09 -07:00 |
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a1082f4de9
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fix typo
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2021-07-19 12:15:43 -04:00 |
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008da35533
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Merge branch 'master' into refactor-reaxff-parser
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2021-07-19 11:52:43 -04:00 |
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5c4fb41ac0
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Merge pull request #2839 from craabreu/respa_bug_fix
Fixed bug in fix np[ht] with runstyle respa
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2021-07-19 11:02:25 -04:00 |
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ef72ea9dd9
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Fixed whitespace issues
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2021-07-19 11:49:27 +01:00 |
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cf85fba37c
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Corrected text in warning message
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2021-07-19 11:27:08 +01:00 |
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2881f95d7a
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Merge branch 'cg-dna' of https://github.com/ohenrich/lammps into cg-dna
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2021-07-19 11:23:50 +01:00 |
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170b5be906
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Added missing pointer name, reformatting
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2021-07-19 11:23:27 +01:00 |
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15b3b6445e
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Updated tests and documentation, added warning message
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2021-07-19 11:22:06 +01:00 |
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f247a2aedf
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fix issues with pair style more/soft and reformat
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2021-07-19 01:04:35 -04:00 |
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0cb09786b6
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need to make this functions virtual since they are overridded by morse/soft
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2021-07-19 01:02:52 -04:00 |
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b03f25a650
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simplify
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2021-07-19 01:02:06 -04:00 |
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76ec9b8616
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port changes from dump netcdf to dump netcdf/mpiio
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2021-07-18 19:04:08 -04:00 |
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1f9e0adfe9
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more reformatting
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2021-07-18 18:37:27 -04:00 |
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536ba492fb
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error out on trying to dump strings or variables
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2021-07-18 17:47:01 -04:00 |
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ce7cca2ae4
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use scoped enums from Dump and Thermo classes instead of replicating them, reformat
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2021-07-18 17:44:06 -04:00 |
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2eff15d1e6
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move data type enum to header so it can be used in dump netcdf
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2021-07-18 17:41:14 -04:00 |
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