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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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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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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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52a0b0a902
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Merge branch 'master' into pair_rann
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2021-07-19 18:04:43 -04:00 |
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614c3bc5b9
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Merged in old compute-grid
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2021-07-19 14:44:08 -06:00 |
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0867299adb
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Fixed format error bug in third order tensor print
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2021-07-19 11:54:49 -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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4e0071c8cf
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rearranged deallocation
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2021-07-19 12:52:09 -05:00 |
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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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52156ccb35
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Merge branch 'master' into package-reorganization2
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2021-07-19 11:07:42 -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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8460d67eb2
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update embedded documentation to correctly describe the functionality
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2021-07-19 00:25:00 -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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418acea543
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support wildcard dump keywords, simplify, modernize, reformat
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2021-07-18 16:59:58 -04:00 |
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3c0a2345cc
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simplify, reformat, and better error messages
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2021-07-18 16:42:43 -04:00 |
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8ed608abbf
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Fixed RESPA/kspace/barostat bug in BOCS, DRUDE, and USER-MISC
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2021-07-18 16:22:25 -03:00 |
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fa7ae99511
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Fixed bug in fix np[ht] with runstyle respa
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2021-07-18 12:48:05 -03:00 |
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f251bc544f
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support setting global virial for fix external from python
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2021-07-17 07:38:53 -04:00 |
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fa654f2270
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add support for set_vector for fix external in c-library, python and unittest
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2021-07-16 23:41:25 -04:00 |
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d462bb3131
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fix off-by-one bug
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2021-07-16 22:44:04 -04:00 |
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504b756a9a
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recover compilation. we don't use the energy, only the force
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2021-07-16 22:06:39 -04:00 |
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0ddd90fe0f
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reformat allocations and deallocations
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2021-07-16 21:50:56 -04:00 |
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626b93cfbb
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plug memory leak for alpha/alpha_k parameter
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2021-07-16 21:44:53 -04:00 |
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ba5bf0fb77
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plugged memory leaks. Resolves [2811]
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2021-07-16 17:37:06 -05:00 |
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f3dc13c9dd
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expand library interface for fix external functionality
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2021-07-16 17:29:15 -04:00 |
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8b1dedf04a
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add extract method to fix external
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2021-07-16 17:21:57 -04:00 |
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6d292b1bf2
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small tweaks
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2021-07-16 14:51:27 -04:00 |
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88e363c0bb
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document and add unit tests for lammps_set_fix_external_callback()
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2021-07-16 14:51:04 -04:00 |
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034c337aaf
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reformat
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2021-07-16 12:05:45 -04:00 |
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ef2e5dbb73
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reformat
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2021-07-16 10:56:54 -04:00 |
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a4d58462df
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simplify and avoid failure with -ffast-math where NaN signaling doesn't work reliably
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2021-07-16 10:54:59 -04:00 |
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b00a281708
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a tally compute to obtain virial heat flux into group 1 due to group 2
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2021-07-16 14:29:07 +09:00 |
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bed363cda9
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Merge branch 'master' into collected-small-changes
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2021-07-15 17:24:15 -04:00 |
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741e13743c
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Merge branch 'master' into refactor-reaxff-parser
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2021-07-15 17:23:56 -04:00 |
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95792ac928
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Merge pull request #2833 from athomps/delete-last-mol
Delete last mol
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2021-07-15 17:16:48 -04:00 |
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2a61f72790
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Merge pull request #2827 from ohenrich/cg-dna
CG-DNA: New Class AtomVecOxdna
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2021-07-15 16:43:08 -04:00 |
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5be930fa76
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cleanup
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2021-07-15 16:40:15 -04:00 |
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