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a193d9d429
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fix several issues when using extract_global() from python exposed by tests
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2021-03-25 20:34:25 -04:00 |
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b8f02d759a
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add support for extracting respa levels and timestep values
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2021-03-25 20:34:25 -04:00 |
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a76a8eae59
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fix segfault when processing empty lines
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2021-03-16 23:41:18 -04:00 |
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42895ac6df
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Merge pull request #2654 from akohlmey/collected-small-changes
Collected small changes
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2021-03-16 19:34:54 -04:00 |
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1ef1a7d865
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simplify using std::string
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2021-03-16 09:39:28 -04:00 |
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5f3649ed95
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correctly process strings with DOS-style CR-LF in lammps_commands_string()
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2021-03-13 15:48:22 -05:00 |
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742eebec2d
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support checking the size of MPI communicators and fail if LAMMPS and mpi4py have a mismatch
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2021-02-16 20:22:18 -05:00 |
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a700e506ae
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use utils::strmatch(name,"^x_") instead of (strstr(name,"x_") == name)
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2021-02-03 16:50:19 -05:00 |
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1cdce9233e
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identify offloading to Xeon Phi accelerator coprocessors
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2021-01-16 01:07:44 -05:00 |
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3d3590f02d
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add c-library interface and export to python
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2021-01-12 20:10:47 -05:00 |
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51a20175c9
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more code formatting consistency changes for loops and conditionals
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2020-12-30 09:47:45 -05:00 |
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382ade15fe
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more consistent formatting of for/while loops and if statements
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2020-12-30 09:09:08 -05:00 |
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849e5ffee2
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add option to extract newton_bond/newton_pair settings
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2020-11-25 16:51:37 -05:00 |
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2d69051cdf
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add documentation for sublo/subhi extracted flags. add corresponding entries to get data type.
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2020-11-19 19:24:36 -05:00 |
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c7247aaaaf
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provide access to universe and world size and rank information. and number of OpenMP threads
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2020-11-19 13:49:10 -05:00 |
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3d7fd453c3
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allow extracting variables that are not atom or equal style compatible
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2020-11-19 13:47:23 -05:00 |
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96dece97ef
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Merge branch 'master' into mpi_tests
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2020-11-19 11:22:58 -05:00 |
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d55eeefc32
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Undo change in library interface breaking compatibility
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2020-11-09 13:47:27 -05:00 |
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c7a10050c2
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Merge pull request #2439 from akohlmey/collected-small-changes
Collected small changes for the next release
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2020-10-22 17:23:49 -04:00 |
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9bc3ccd49a
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fix misplaced "#endif"
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2020-10-22 15:45:24 -04:00 |
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fcd442d751
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simplify code. print warnings only on MPI rank 0. update parameter names
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2020-10-22 15:35:45 -04:00 |
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68b533d1b8
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correct order of functions
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2020-10-22 14:59:55 -04:00 |
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bcf5abccb5
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reorder functions in library.h and library.cpp to match order in manual
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2020-10-22 12:11:42 -04:00 |
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adf74b3a22
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use https://lammps.sandia.gov based URLs consistently
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2020-10-21 16:45:30 -04:00 |
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ed885847a3
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expose document and test more atom style property flags
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2020-10-12 20:24:21 -04:00 |
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a684f896de
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rearrange doxygen docs for lammps_extract_settings() and lammps_extract_global()
this replaces two large tables whith multiple small tables that group
parameters by similar context
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2020-10-12 18:59:35 -04:00 |
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d7201bae33
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Add library access to sublo and subhi
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2020-10-09 18:01:51 -04:00 |
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57e0e64ffe
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No MPI communicaton after MPI_Finalize() and no MPI_Finalize() unless we are initialized.
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2020-10-09 12:47:13 -04:00 |
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49ebc5ac40
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update versionadded date
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2020-10-08 22:32:08 -04:00 |
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a581b4b85e
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Merge pull request #2412 from lammps/progguide-updates
Updates to the Programmer Guide part of the Manual
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2020-10-08 21:50:37 -04:00 |
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4f4bc427ae
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implement LAMMPS_LIB_NO_MPI to LAMMPS_LIB_MPI change
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2020-10-08 21:50:15 -04:00 |
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50bfb9142d
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add library API to print OS/Compiler info (for use with LAMMPS shell)
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2020-10-07 18:35:59 -04:00 |
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57cc8d6290
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fix incorrectly formatted "notes"
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2020-10-07 18:35:05 -04:00 |
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1098ca8749
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add some more explanation about exceptions from the library interface perspective
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2020-10-07 13:08:49 -04:00 |
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e637c150ba
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add versionadded tags
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2020-10-07 13:08:25 -04:00 |
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355c68f304
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Merge branch 'master' into progguide-axel
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2020-10-06 21:40:43 -04:00 |
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fb1dab6098
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Merge branch 'master' into collected-small-fixes
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2020-10-06 18:00:33 -04:00 |
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1ee9e4eabd
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Merge branch 'master' into progguide-axel
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2020-10-06 17:11:47 -04:00 |
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80a054471d
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Merge branch 'progguide-updates' into progguide-richard
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2020-10-05 19:31:03 -04:00 |
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113db3ac73
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fold group specific query functions into the more generic ID query functions
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2020-10-05 13:41:12 -04:00 |
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9353004e3e
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add APIs to determine of LAMMPS is running and to interrupt a run cleanly
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2020-10-04 11:23:49 -04:00 |
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9dfb715296
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add support for variable names to id introspection in library interface
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2020-10-04 06:01:26 -04:00 |
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1988e4c24c
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add introspection for various kinds of IDs
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2020-10-03 23:38:02 -04:00 |
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a2f7aae6db
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add API to query group names
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2020-10-03 12:26:17 -04:00 |
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01c85a3032
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correct embedded docs
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2020-10-03 12:25:56 -04:00 |
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4cf30ceda1
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silence compiler warnings
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2020-10-03 09:52:00 -04:00 |
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af8f8d3c11
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avoid segfault
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2020-10-03 09:51:42 -04:00 |
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22cbac0b01
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initial version of LAMMPS shell. without build system support (yet).
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2020-10-03 09:49:35 -04:00 |
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52c6353f86
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Fix typo
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2020-10-02 15:09:29 -04:00 |
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a79a7b2704
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fix typo reported on lammps-users
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2020-09-30 21:24:55 -04:00 |
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