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6a745f40ea
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make bugfix compatible with using a variable for dump_modify every
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2022-08-31 17:19:44 -04:00 |
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673eeff581
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recover dump_modify every behavior
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2022-08-31 14:39:46 -04:00 |
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3292ee8299
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Fixed the last change to modify_params function
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2022-08-14 10:21:49 +08:00 |
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d599a541b5
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improved some error messages in velocity.cpp and dump.cpp
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2022-08-13 19:10:57 +08:00 |
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a9c072488a
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fix cut-n-paste error and improve error message
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2022-07-17 11:42:28 -04:00 |
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ff56f75fca
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abort when there was an error writing to the dump file
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2022-06-30 15:57:47 -04:00 |
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b46773e398
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add support for writing a dump file footer
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2022-06-17 15:53:04 -04:00 |
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eb3ee96b9c
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also apply 2 atom minimum to balance() and packing atom IDs
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2022-05-18 14:22:43 -04:00 |
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bfd6efcedb
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no need to sort dump if there are less than 2 atoms
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2022-05-18 13:48:06 -04:00 |
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35dd5bc978
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fix typo
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2022-05-13 03:00:31 -04:00 |
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58093fec99
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accept .lammpsbin in addition to .bin for binary format output
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2022-05-12 15:26:39 -04:00 |
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2b1716cb3a
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fix more bugs with dump_modify every/time
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2022-05-05 00:06:08 -04:00 |
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36723853c9
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Merge branch 'develop' into BPM
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2022-04-11 12:18:34 -04:00 |
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39b316729b
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use auto type when assigning from cast or using new
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2022-04-10 18:16:36 -04:00 |
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ce67cb0ca1
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first stab at implementing dump_modify colname
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2022-04-01 07:41:13 -04:00 |
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27d2fab951
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simplify processing for "*" in filenames for embedding timestep by using utility function
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2022-03-29 06:06:48 -04:00 |
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642b1e25f6
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Updating to develop
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2022-02-18 13:58:38 -07:00 |
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f45663bfc2
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Simplify loop structure to fix issues
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2022-02-04 11:45:28 -08:00 |
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e15ca1eeef
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Fix bug in dump balance
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2022-02-01 10:23:25 -08:00 |
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f6d0be1257
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avoid integer overflow due to precedence
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2022-01-28 17:08:16 -05:00 |
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96502ae49d
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whitespace
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2022-01-28 17:07:03 -05:00 |
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75a00f4d11
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minor cleanup
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2022-01-25 08:52:53 -07:00 |
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64dbce26dc
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Cannot shrink buf
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2022-01-25 08:45:13 -07:00 |
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67af170929
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Sorting is not required for balancing
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2022-01-24 16:22:55 -07:00 |
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cb9ba8c0a3
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Simplify code
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2022-01-24 16:05:27 -07:00 |
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1d60e4c463
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Add docs
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2022-01-24 15:16:49 -07:00 |
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16810b84eb
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Add option to balance dump file output
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2022-01-24 14:35:27 -07:00 |
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19abc5d329
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Merge branch 'develop' into BPM
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2022-01-12 10:52:11 -07:00 |
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b39d1993bb
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Merge pull request #3052 from lammps/time-dumps2
Time-dependent dumps for variable timestep (alternate implementation)
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2021-12-23 16:34:12 -05:00 |
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6af36075ba
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Merge pull request #3064 from rbberger/collected-small-changes
Collected small changes and fixes
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2021-12-23 16:13:35 -05:00 |
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23f1c9de60
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Merge branch 'develop' into time-dumps2
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2021-12-23 14:29:04 -05:00 |
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3748a14582
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warn about problems with the MPIIO package
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2021-12-23 01:59:45 -05:00 |
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6a442e1df4
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use compute_time() func in xyz output
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2021-12-21 14:05:16 -07:00 |
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4d31e300c6
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change to checking timestep for time dumps at start of each step
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2021-12-20 16:39:17 -07:00 |
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744e615dbb
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Revamping public methods for history, adding support for bond react
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2021-12-13 17:35:53 -07:00 |
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5ead32f886
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more debugging and features
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2021-12-10 11:13:06 -07:00 |
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d4149e9139
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bug fixes to make a series of test inputs run correctly
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2021-12-08 16:44:51 -07:00 |
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26492b13d5
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logic for dumps every steps and time delta
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2021-12-07 13:46:36 -07:00 |
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1afdd3c011
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new output vars for dumps
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2021-12-07 09:16:19 -07:00 |
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15f1c2d960
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Fix inaccurate error message
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2021-11-18 08:50:09 -07:00 |
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94b11964f8
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Write dump header after sort to fix incorrect atom count for multiproc
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2021-11-18 08:32:41 -07:00 |
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5616336d5e
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Allow sorting with reorderflag for more than 2 billion atoms
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2021-11-18 07:59:45 -07:00 |
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136c15a8ba
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Allow dump sort to work with more than 2 billion atoms
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2021-11-04 19:59:48 -06:00 |
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5b40e4cb38
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new accessor APIs for fixes and computes in Modify plus a few applications
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2021-10-16 06:00:28 -04:00 |
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6a9bb577cf
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rename "zip" functions to "compress" functions. update related docs
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2021-10-07 12:38:11 -04:00 |
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6c7b42a190
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small tweaks and fixes for compiling with MSVC++
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2021-10-06 15:24:59 -04:00 |
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ec1a55b35b
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use platform code for reading/writing of compressed text file via a pipe
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2021-10-06 15:04:48 -04:00 |
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41a3eccd1c
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apply utils::logical() to more commands
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2021-09-21 07:48:50 -04:00 |
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6fea5dd316
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avoid creating empty per atom position arrays for enforcing pbc for dumps
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2021-08-26 16:16:30 -04:00 |
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80f28e7fa9
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fixing merge conflicts, update to master
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2021-06-02 12:33:37 -06:00 |
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