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67f6adebb7
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whitespace fixup with dynamic casts
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2022-09-10 13:26:38 -04:00 |
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22709b73e2
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auto loop optimizations
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2022-09-10 03:07:28 -04:00 |
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200b4f13c7
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use dynamic cast instead of c-style cast when casting from base type to derived class
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2022-04-10 18:18:06 -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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082254455b
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improve confusing error messages
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2022-04-07 00:37:30 -04:00 |
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4c95314ea6
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must set boxflag *after* checking for rigid fix because we might change the box ourselves
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2022-03-20 21:25:26 -04:00 |
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550ae15dff
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proper handle partial initialization from infile
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2022-03-20 21:12:35 -04:00 |
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de4a9f268e
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rename reverse communication calls
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2022-02-21 21:18:28 -05:00 |
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4c0192cae1
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rename forward communication functions for pair, fix, compute, and dump
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2022-02-21 21:15:10 -05:00 |
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6366972ef4
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remove dead code and reduce compiler warnings
# Conflicts:
# src/RIGID/fix_rigid_small.cpp
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2022-02-10 14:41:09 -05:00 |
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75f32a60a5
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Add missing curly braces
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2022-02-10 14:13:43 -05:00 |
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8ca1004c03
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cosmetic. align with clang-format
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2022-01-26 10:45:46 -05:00 |
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0fc73c9d67
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support for centroid virial stress in rigid/small
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2021-04-19 16:18:06 +09:00 |
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b904d256cd
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implement keeping track of geometric center in rigid/small
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2021-04-20 14:06:53 +09:00 |
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85433e8bd1
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use true/false instead of 1/0 detected and changed by clang-tidy
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2021-10-20 12:41:02 -04:00 |
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9cf6b927cb
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Merge branch 'master' into collected-small-changes
# Conflicts:
# src/REAXFF/fix_reaxff_species.cpp
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2021-10-11 21:24:11 -04:00 |
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b5061b69be
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add warning to fix reaxff/species to explain the impact of large averaging
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2021-10-07 20:46:01 -04:00 |
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8b36061db4
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replace MPI_Wtime() with platform::walltime()
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2021-10-05 22:53:39 -04:00 |
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f641b1c659
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final chunk of changes to apply utils::logical()
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2021-09-23 07:30:40 -04:00 |
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7d92d665e8
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use explicit scoping when virtual dispatch is not available.
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2021-09-15 16:08:17 -04:00 |
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e6af1eecb8
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resolved merge conflicts with master
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2021-08-17 11:55:33 -06:00 |
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09c19a936b
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update URLs in source code and manual
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2021-05-24 14:18:20 -04:00 |
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d8291eea7b
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Merge branch 'master' into prepare-clang-format
# Conflicts:
# src/MOLECULE/bond_fene.h
# src/MOLECULE/bond_fene_expand.h
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2021-05-11 21:49:48 -04:00 |
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d1941392d3
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disable clang-format for all existing .cpp files (for now)
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2021-05-05 23:53:38 -04:00 |
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22e93468d6
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simplify code by appling varargs messages and warnings
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2021-05-05 18:19:12 -04:00 |
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6b04ebd617
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Merge branch 'master' into varargs-log-error-functions
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2021-04-26 13:27:58 -04:00 |
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31d244dd80
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Merge pull request #2727 from akohlmey/refactor-read-lines-from-file
Move "read_lines_from_file" utility function from Comm class to utils namespace
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2021-04-26 13:24:24 -04:00 |
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e9e0bb71b6
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Use varargs version of Error:all() and Error::one() where applicable
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2021-04-25 21:30:51 -04:00 |
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7e7a448a08
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remove the old versions of the utility function and use the new
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2021-04-24 21:33:36 -04:00 |
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92a9994fd4
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silence compiler warnings by avoiding to shadow variables
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2021-04-24 18:38:12 -04:00 |
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d2cdb318ab
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apply new logmesg() overload to a bunch of cases.
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2021-04-21 23:38:45 -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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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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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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1b48ac0eaf
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Merge branch 'master' into collected-small-changes
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2021-02-08 22:46:21 -05:00 |
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33939a0e26
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Merge branch 'master' into thermo-energy
# Conflicts:
# doc/src/fix_ti_spring.rst
# src/RIGID/fix_rigid_small.cpp
# src/fix_langevin.cpp
# src/fix_temp_berendsen.cpp
# src/fix_temp_csld.cpp
# src/fix_temp_csvr.cpp
# src/fix_temp_rescale.cpp
# src/thermo.cpp
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2021-02-08 15:24:29 -05:00 |
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1609c498bc
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avoid integer overflow when computing memory usage
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2021-02-06 18:15:48 -05:00 |
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24bf1e5b0c
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make use of utils::strdup()
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2021-02-04 17:33:02 -05:00 |
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4e791ac4f7
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replace 'strstr(xxx,"x_") == xxx' with utils::strmatch("^x_")
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2021-02-04 15:20:43 -05:00 |
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95e2214d96
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more typecasts to double to avoid 32-bit int overflows when computing memory usage
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2021-02-04 14:35:38 -05:00 |
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e2e6639013
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add typecast to avoid (unlikely but possible) integer overflows.
this will silence a lot of static code analysis warnings
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2021-02-02 17:27:04 -05:00 |
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c091515427
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changed syntax for virial tallying in standard package fixes
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2021-01-21 15:12:16 -07:00 |
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0b14770468
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merge with current master
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2021-01-11 16:13:33 -07:00 |
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66ed16760f
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do not allow access to rigid body properties before they are fully set up
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2020-10-31 11:48:29 -04:00 |
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94462bfb48
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do not add langevin thermostat forces and torques if disabled, e.g. in 2d system.
Note that fix rigid/small does not support the force or torque options and thus
the zeroing has to be done directly when computing the langevin data.
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2020-10-28 10:41:20 -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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e2fc70da62
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Merge branch 'master' into collected-small-changes
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2020-09-17 06:51:21 -04:00 |
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e924fc6d6e
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Merge pull request #2347 from jewettaij/math_eigen
Replace eigensolver code in LAMMPS with math_eigen.h and updated docs
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2020-09-17 00:28:12 -04:00 |
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6e9a39cf22
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remove trailing whitespace
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2020-09-16 22:57:49 -04:00 |
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c14fd3131a
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Merge pull request #2367 from ndtrung81/rigid-langevin
Fixed a bug in computing the langevin torques applied to rigid bodies
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2020-09-16 22:36:04 -04:00 |
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