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66e885b6e5
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Merge branch 'master' into collected-small-changes
# Conflicts:
# src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp
# src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp
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2021-04-02 17:57:54 -04:00 |
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b976c2d13c
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Merge pull request #2679 from akohlmey/more-unittests
Expand unit tests
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2021-04-02 17:51:29 -04:00 |
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1c43b4a4c3
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Merge branch 'fix_ave_chunk_cdof_bug' into collected-small-changes
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2021-04-02 17:50:33 -04:00 |
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abfe8bab59
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fix uninitialized memory access issues. consolidate enumerators.
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2021-04-02 17:32:29 -04:00 |
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2a10b5ba69
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fix bug causing segfaults
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2021-04-02 17:21:34 -04:00 |
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7d85461e97
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Prevent compilation from breaking with Python 2
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2021-04-02 16:32:25 -04:00 |
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79a413aeea
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replace calls to sqrt() in constant initializers with precomputed numbers.
this also moves those arrays into a separate file and out of the header
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2021-04-02 16:15:28 -04:00 |
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c62b1b1050
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Merge remote-tracking branch 'github/master' into collected-small-changes
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2021-04-02 16:08:51 -04:00 |
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e613da98d6
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Merge pull request #2650 from akohlmey/plugin-loader
New PLUGIN package with a LAMMPS plugin loader command
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2021-04-02 15:08:44 -04:00 |
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2dfafe4adb
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add is_file() special variable function and unit tests for it
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2021-04-02 12:07:43 -04:00 |
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994ee59fd5
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correct single() functions for USER-YAFF pair styles to be consistent with compute()
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2021-04-01 12:42:48 -04:00 |
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9ac246011e
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remove flags and setup for multi-cutoff r-RESPA support which is missing
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2021-04-01 12:14:40 -04:00 |
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e7422a6bf7
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silence compiler warnings
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2021-04-01 11:28:18 -04:00 |
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3668ce1374
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Merge branch 'master' into more-unittests
# Conflicts:
# unittest/testing/core.h
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2021-04-01 11:11:18 -04:00 |
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0b60650c1b
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Merge branch 'master' into collected-small-changes
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2021-04-01 10:11:59 -04:00 |
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21c934d2cd
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Merge pull request #2682 from rbberger/python_unittests
Python package unit tests
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2021-04-01 10:11:26 -04:00 |
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f2a28dea4e
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Merge pull request #2686 from ProfessorMiller/master
Better handling of incorrect boundary conditions for KIM models with Coulomb interactions
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2021-04-01 10:11:08 -04:00 |
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b5d2f5f2b2
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address whitespace issues
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2021-04-01 09:45:01 -04:00 |
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d72b390c41
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correct check for box changing fixes
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2021-04-01 08:48:39 -04:00 |
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bed57e02f7
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avoiding static variable
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2021-03-31 16:18:05 -04:00 |
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7699fb3708
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generalize some checks in fix rigid and rigid/small
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2021-03-31 15:55:31 -04:00 |
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c53f2d4629
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correct USER-OMP respa/omp check
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2021-03-31 14:55:07 -04:00 |
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0bde6c82a3
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remove newton bond off check again
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2021-03-31 14:40:54 -04:00 |
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e1cf6a312f
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Corrected error message
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2021-03-31 18:56:50 +01:00 |
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183b30abd7
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use strmatch() consistently to detect respa and verlet runstyles with optional suffix
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2021-03-30 18:30:22 -04:00 |
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e22f9c4768
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newton bond off does not work with atom style template currently
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2021-03-30 16:48:51 -04:00 |
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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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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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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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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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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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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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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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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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