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2e86cb4176
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for atom style template number of bonds does not depend on newton_bond
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2021-03-30 15:33:11 -04:00 |
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8f5d11c0c5
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add missing return
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2021-03-30 13:34:31 -04:00 |
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4ee24b85b0
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fix a few minor issues with the docs
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2021-03-30 11:45:47 -04:00 |
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2dbf59efa9
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update install instructions for updates via patch and git for CMake/GNU make
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2021-03-30 11:43:56 -04:00 |
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2b5af8894e
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Merge branch 'master' of git://github.com/lammps/lammps
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2021-03-30 11:36:23 -04:00 |
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24d9d6d17d
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update to kim_interactions to correctly handle incorrect combinations of periodic and f/s boundary conditions when the SM has to choose between kspace or real space coulomb calculations. This version treats "p p p" in kspace, "f f f" or "s s s" in realspace, and "p p f" with kspace-slab. all others are sent to kspace-slab and then caught there as an error.
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2021-03-30 11:27:39 -04:00 |
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71dbf43e09
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error our when Fix:set_molecule() is called with unsupported fixes
also add example input for using fix rigid/small with fix deposit
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2021-03-30 11:10:59 -04:00 |
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57ad6d50f4
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silence compiler warnings
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2021-03-30 10:36:00 -04:00 |
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bfca619957
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fix typos
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2021-03-30 07:49:15 -04:00 |
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40f1a74a7f
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use more precise detection of verlet and respa run styles
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2021-03-30 07:37:39 -04:00 |
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3041561383
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add proper r-RESPA support for fix cmap
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2021-03-30 07:36:53 -04:00 |
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ea105a3c9a
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fix typo
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2021-03-30 07:36:22 -04:00 |
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41de02ee9d
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update granular howto
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2021-03-29 23:44:38 -04:00 |
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20e6174e59
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cannot use tokenizer for parse_args() as the search for commata must be away of parenthesis
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2021-03-29 21:11:07 -04:00 |
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ddaeabf4d3
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Merge branch 'more-unittests' of github.com:akohlmey/lammps into more-unittests
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2021-03-29 16:18:38 -04:00 |
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ea808b8563
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Merge branch 'master' into more-unittests
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2021-03-29 15:27:26 -04:00 |
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2b11848fcc
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bugfix from dan bolintineanu for issue reported on lammps-users by Deng Pan
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2021-03-29 15:26:57 -04:00 |
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6f986eee4e
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Add missing changes
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2021-03-29 15:01:29 -04:00 |
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aaf9aa6d69
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Refactoring of more tests
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2021-03-29 14:27:42 -04:00 |
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9058216a54
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silence compiler warnings
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2021-03-29 14:11:56 -04:00 |
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180d2895c4
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Merge pull request #2678 from akohlmey/collected-small-changes
Collected small changes and fixes
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2021-03-29 14:05:08 -04:00 |
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dbc30f9c19
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Merge pull request #2683 from akohlmey/pair-map-refactor
Refactor element to type mapping code in pair styles
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2021-03-29 12:15:02 -04:00 |
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1e3f1c584c
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simplify by using utils::strdup() fmt::format() and reorder includes
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2021-03-29 08:12:37 -04:00 |
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806f4e73ed
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make dihedral style table/cut a derived class from table and remove redundant code
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2021-03-29 07:32:43 -04:00 |
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e481eb1154
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simplify by using utils::strdup() fmt::format() and reorder includes
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2021-03-29 07:29:14 -04:00 |
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b32570c15e
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simplify by using utils::strdup() and reorder includes
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2021-03-28 22:22:13 -04:00 |
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31726f56e6
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refactor group2ndx and ndx2group commands to use fmtlib, tokenizer and utils
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2021-03-28 14:48:39 -04:00 |
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dfb18caf5a
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simplify using utils::strdup(), update order of include files
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2021-03-27 16:25:55 -04:00 |
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436be824e1
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use std:: namespace for STL containers
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2021-03-27 12:10:40 -04:00 |
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0b73ab96d2
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avoid replicated code, consolidate variables and element mapping
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2021-03-27 12:09:36 -04:00 |
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35abca1b40
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we should include <strings.h> when using strcasecmp()
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2021-03-27 11:18:59 -04:00 |
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e85f945d8e
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fix typos
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2021-03-26 23:12:29 -04:00 |
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1752bd0276
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Refactoring of some test files
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2021-03-26 12:23:58 -04:00 |
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664335420a
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Start refactoring tests
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2021-03-26 11:50:58 -04:00 |
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b1efdda75c
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Merge remote-tracking branch 'origin/master' into more-unittests
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2021-03-26 11:35:22 -04:00 |
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756d935d06
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use std:: namespace for STL containers
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2021-03-25 21:13:24 -04:00 |
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029db1413e
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Add missing verbose after merge
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2021-03-25 21:01:32 -04:00 |
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439bc4bb8e
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Merge remote-tracking branch 'origin/master' into python_unittests
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2021-03-25 20:58:28 -04:00 |
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cb25e4aa39
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Add nve respa testcase for python/move
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2021-03-25 20:34:25 -04:00 |
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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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e0fdd2ad89
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correct lammps.extract_global() method for returned arrays which are returned as list
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2021-03-25 20:34:24 -04:00 |
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53f32cea7e
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simplify using utils::strdup()
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2021-03-25 19:42:41 -04:00 |
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2baafda517
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simplify
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2021-03-25 17:19:11 -04:00 |
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2b34d88b71
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fix bug
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2021-03-25 17:19:03 -04:00 |
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4efe60ec43
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compatibility with older CMake versions
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2021-03-25 17:14:57 -04:00 |
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27e31c4b15
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simplify
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2021-03-25 14:49:49 -04:00 |
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28ac1fddc7
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add tests for fix adapt with pairwise and coulomb interactions
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2021-03-25 14:20:44 -04:00 |
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6d6e2a7920
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add simple check whether the compiled executable can actually run
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2021-03-24 21:51:55 -04:00 |
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a772c3b7d2
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test a few more functions and constants
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2021-03-24 21:27:32 -04:00 |
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