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304d6876f4
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a few bug fixes for support for multi and triclinic in CommTiled
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2020-08-05 15:44:02 -06:00 |
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d7efa8d523
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don't do zero byte allocations
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2020-07-09 09:26:25 -04:00 |
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f59e391713
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avoid leaking empty allocations
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2020-07-08 20:10:40 -04:00 |
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9a268da7de
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remove unneeded typecasts and use fmt::print() instead of fprintf()
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2020-07-07 20:53:42 -04:00 |
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4c67822e6b
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remove unneeded typecasts
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2020-07-07 20:27:01 -04:00 |
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955bff7c4e
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add body support, change bonus buf to 1d so can be variable length
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2020-07-07 11:34:30 -06:00 |
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7918919d30
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enable write_data for atom styles with bonus data
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2020-07-06 17:30:45 -06:00 |
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a0157f8063
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use fmtlib consistently when writing data files
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2020-07-05 17:16:58 -04:00 |
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5d1d406e01
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must initialize ngrow in the constructor
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2020-06-23 11:02:57 -04:00 |
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516a31796e
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need to move destruction of base per-atom properties back to atom.cpp so we don't leak memory in read_restart and don't crash with replicate
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2020-06-22 23:12:11 -04:00 |
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198258766d
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ensure that per-arrays are only freed if the last atom style instance is deleted
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2020-06-22 18:59:09 -04:00 |
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4a447f1809
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move deleting all array data associated with an atom style to AtomVec base class destructor
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2020-06-19 12:31:31 -04:00 |
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547137f737
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remove unused code
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2020-06-17 23:48:09 -04:00 |
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d990c1e7c0
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simplify through using {fmt}
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2020-06-17 01:25:22 -04:00 |
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32c1dcf44f
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improve match for "id" first checks
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2020-06-17 01:25:06 -04:00 |
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db469b5cfd
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plug memory leak in AtomVec classes
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2020-06-17 01:24:36 -04:00 |
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55089df679
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add a few missing typecasts
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2020-06-12 07:01:32 -04:00 |
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81d937ee97
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Performance optimization of Tokenizer
Reduces string allocations and removes std::vector from Tokenizer
Most processing now happens on-demand.
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2020-06-11 00:22:04 -04:00 |
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e5f937388a
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fix bugs with reading restart files when using -DLAMMPS_BIGBIG
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2020-06-07 22:14:51 -04:00 |
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864103f93e
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fix cut-n-paste bug that crashed LAMMPS on reading molecular data files with -DLAMMPS_BIGBIG
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2020-06-07 21:35:06 -04:00 |
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cee7cd5fe9
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consolidate enumerator for per-atom array data types
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2020-06-07 11:44:42 -04:00 |
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c02c352ca2
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use {fmt} to write out atomic data
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2020-06-04 21:56:00 -04:00 |
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2710a22574
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Merge branch 'master' into tokenizer
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2020-05-28 07:33:10 -04:00 |
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e2765a5c49
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silence compiler warnings about unused arguments and variables and alike
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2020-05-27 12:55:59 -04:00 |
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3d567c14ef
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Revert changes to be more C-like for Steve
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2020-05-20 18:00:01 -04:00 |
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807130c771
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Replace AtomVec::tokenize and use Tokenizer
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2020-05-20 15:50:10 -04:00 |
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dc74fac4d3
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silence compiler warning
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2020-05-15 20:04:49 -04:00 |
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0ab3ebbac0
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improve readability
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2020-05-11 13:31:47 -04:00 |
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822c7c5ca1
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elimitate nthreads member, change threads from int to bool and determine number of threads dynamically
this fixes #2081
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2020-05-11 10:57:27 -04:00 |
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987bff27d4
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fix issues in AtomVec refactoring detected by compiler warnings
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2020-05-10 14:05:32 -04:00 |
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18c77db8c3
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Add Kokkos vel methods
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2020-05-07 15:16:17 -06:00 |
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5db1e4fe8d
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Initialize variables since Kokkos doesn't call setup_fields
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2020-05-07 13:19:12 -06:00 |
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d69009ac45
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Fix pointer delete issue with Kokkos package
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2020-05-07 11:10:09 -06:00 |
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adc04f87f6
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whitespace fixes
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2020-05-01 08:24:24 -04:00 |
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ecd3652f61
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update to current master
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2020-04-30 11:57:17 -06:00 |
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f560cd6dd5
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make certain, the molecular flag is always initialized
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2020-03-21 01:08:09 -04:00 |
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d34f9af291
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fixed bug with writing of data file velocities
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2020-01-30 14:27:45 -07:00 |
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646dc83394
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remove trailing whitespace
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2020-01-21 15:46:28 -05:00 |
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90ff2eb6c9
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modified versions of creating atoms on subset of lattice, ditto for set type/fraction
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2020-01-21 13:31:47 -07:00 |
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ccc8f29d60
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added support for USER-AWPMD package
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2019-12-18 12:04:37 -07:00 |
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b6374bacfb
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enable replicate to work with local ptrs
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2019-12-18 08:56:03 -07:00 |
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db6d272303
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more additions to USER atom styles and bug fixes
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2019-12-13 13:54:12 -07:00 |
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f51ee40640
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atom_vec.cpp
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2019-12-03 11:24:12 -07:00 |
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ccca80a6a5
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changes to enable atom_style hybrid to work
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2019-12-02 15:39:54 -07:00 |
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4f6cb13592
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added atom styles with bonus data, also a few USER packages
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2019-11-27 16:03:50 -07:00 |
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6c18e366d7
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changes to start to make atom style hybrid work
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2019-11-26 18:34:51 -07:00 |
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3736af0aaf
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initial refactoring on AtomVec class
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2019-11-26 13:42:32 -07:00 |
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11a3fd6ce4
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Merge pull request #1556 from lammps/bug-maxexchange
more robust version of atom exchange size
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2019-07-30 17:09:18 -04:00 |
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93748a18ae
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further clean up of AtomVec classes after merging PR #1552 to master
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2019-07-10 00:22:03 -04:00 |
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2fd327d057
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more robust version of atom exchange size
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2019-07-09 16:17:54 -06:00 |
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