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622a4a6d51
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Overallocate slightly to reduce memory reallocs
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2022-04-12 16:20:21 -06:00 |
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2998462743
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Add const
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2022-04-12 16:07:37 -06:00 |
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f64d405ad8
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Fixing remaining errors/warnings in doc build
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2022-04-12 15:59:38 -06:00 |
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90a6a3c125
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Fix typo
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2022-04-12 15:57:49 -06:00 |
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2fa99703bf
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Fix issues in Kokkos Tersoff and SW pair styles
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2022-04-12 15:49:28 -06:00 |
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616349c27b
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Merge branch 'develop' into dielectric-updates
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2022-04-12 16:33:02 -05:00 |
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f3363070e7
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remove support for CUDA toolkits before version 8 and GPUs older than Kepler
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2022-04-12 15:48:16 -04:00 |
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ca37c01476
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Fixing broken links/references in documentation
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2022-04-12 13:36:39 -06:00 |
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e1a7ea38a9
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update a citation
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2022-04-12 12:59:25 -06:00 |
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01864189c7
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dynamics testing
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2022-04-12 12:54:23 -06:00 |
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8aa4c5a0e2
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debugging on angle term forces
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2022-04-12 12:53:51 -06:00 |
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929e46b5c7
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remove dead code
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2022-04-12 11:06:28 -04:00 |
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e1a2423f2e
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modernize, initialize pointers, apply clang-format
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2022-04-12 11:06:18 -04:00 |
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fd348f3a81
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added bending buckling angle style cpp file
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2022-04-12 15:28:32 +01:00 |
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2ff8ac0cb2
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Merge pull request #3210 from arghdos/fix_volatile
Add non-volatile version of join function to DomainKokkos
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2022-04-11 19:48:43 -04:00 |
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d9b34d5018
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more sign flipping
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2022-04-11 17:03:49 -06:00 |
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12d7ef541b
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Need both versions of join
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2022-04-11 15:13:44 -06:00 |
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804c43b33c
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Merge branch 'develop' of github.com:lammps/lammps into fix_volatile
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2022-04-11 15:11:37 -06:00 |
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c939316b99
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Added check for grid points outside subdomain
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2022-04-11 14:52:35 -06:00 |
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bae9ef7e56
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Added check for grid points outside subdomain
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2022-04-11 14:51:15 -06:00 |
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429163d2b2
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Added check for grid points outside subdomain
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2022-04-11 14:47:14 -06:00 |
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ef53298f7c
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Added the omp version of pair lj/cut/coul/debye/dielectric
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2022-04-11 15:45:12 -05:00 |
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2a595713f3
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Updated doc page of the set command for the local dielectric constant,
which could be used as a measure of polarizability in the future
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2022-04-11 15:01:19 -05:00 |
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73d4d243f4
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revert force flip on couple of files
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2022-04-11 13:53:47 -06:00 |
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82e5b46361
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fix bug with xyz multipole axes
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2022-04-11 13:46:29 -06:00 |
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b666f7324c
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Updated the example input script with the set command for per-atom dielectric constant
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2022-04-11 14:44:02 -05:00 |
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b05aadf877
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Allowed to set the atom local dielectric values (epsilon)
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2022-04-11 14:18:43 -05:00 |
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49aebf64b9
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include BPM package in multiple presets
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2022-04-11 12:41:28 -04:00 |
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9d907e31b3
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recover compilation
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2022-04-11 12:40:59 -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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8161dff58a
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Added pair style lj/cut/coul/debye/dielectric, added conversion factor epsilon02eq for real units
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2022-04-11 10:54:41 -05:00 |
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ebc74d7428
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Indice correction in EXTRA-COMPUTE/compute_born_matrix.cpp, some PBC check in EXTRA-MOLECULE/dihedral_nharmonic.cpp and MOLECULA/angle_cosine.cpp. Also added born_matrix to angle_cosine.cpp
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2022-04-11 17:53:48 +02:00 |
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236d275b2f
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Merge pull request #3211 from akohlmey/collected-small-changes
Collected clang-tidy updates
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2022-04-11 11:07:00 -04:00 |
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36272b3267
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added buckling angle_style header file
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2022-04-11 11:01:56 +01:00 |
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add992d0dc
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added viscous damping addition to mesocnt pair_style
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2022-04-11 11:01:15 +01:00 |
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b36262cd11
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cosmetic
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2022-04-10 20:47:42 -04:00 |
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d6f7570d57
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avoid redundant use of boolean literals
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2022-04-10 20:47:31 -04:00 |
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74f2b67b1a
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no if statement required before delete[]
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2022-04-10 19:55:24 -04:00 |
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3eec2eec9a
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make buffer size a compile time constant and use strncpy() instead of strcpy()
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2022-04-10 18:33:17 -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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6071376d42
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derive ATC_Error exception class from std::exception
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2022-04-10 15:25:37 -04:00 |
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413a01ade5
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apply clang-tidy updates
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2022-04-10 12:07:54 -04:00 |
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1a2d83ab01
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HDF5 library may be parallel which is an error with serial LAMMPS
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2022-04-10 12:07:54 -04:00 |
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591498ab31
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Updated and fixed typos in doc pages
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2022-04-10 10:24:31 -05:00 |
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a9f5a1af51
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initialize class member pointers in initializer to null
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2022-04-10 11:13:33 -04:00 |
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c54fe7d97d
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small update
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2022-04-10 08:00:47 -04:00 |
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85b69000cd
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revert to use NULL instead of nullptr, so that it compiles without having to enable c++11 compatibility
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2022-04-09 20:54:59 -04:00 |
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ddf67ec42d
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properly use nullptr on pointers (with a little help from clang-tidy)
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2022-04-09 20:27:40 -04:00 |
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2d346638fb
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correctly declare and override virtual functions for desired polymorphism
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2022-04-09 20:17:36 -04:00 |
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