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643a7a1acb
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replace std::random_shuffle() with std::shuffle() to be compatible with C++17 and beyond
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2021-10-12 22:39:30 -04:00 |
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88631372ec
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use nullptr instead of NULL or 0 where applicable
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2021-10-12 21:47:02 -04:00 |
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dd6f49a753
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use 'noexcept' instead of the deprecated 'throw()'
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2021-10-12 21:29:33 -04:00 |
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7b6a3c4307
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remove redundant void arguments
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2021-10-12 21:17:46 -04:00 |
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1002763df3
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remove default class members except for the assignment copy constructor
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2021-10-12 21:17:00 -04:00 |
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0a98ff3c38
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add more features to mol/swap, sync with atom/swap
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2021-10-12 09:56:51 -06:00 |
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17316f92c7
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Add optimized version of compute_orientorder_atom from Tomas Oppelstrup (LLNL)
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2021-10-12 07:50:05 -07:00 |
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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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eedd953258
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remove debug logic
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2021-10-11 16:20:19 -06:00 |
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7bed85ef19
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add debug statements
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2021-10-11 15:00:20 -06:00 |
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e79930dfb9
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add check to prohibit using fix efield component in periodic direction with reaxff
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2021-10-11 16:48:38 -04:00 |
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4faca6531a
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fix typo
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2021-10-11 16:35:54 -04:00 |
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a45dbb6510
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no need for static string buffers anymore
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2021-10-11 16:35:42 -04:00 |
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1f4c50037b
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Merge branch 'master' into acks2_release
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2021-10-11 16:13:20 -04:00 |
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a6cde11896
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Merge pull request #2985 from stanmoore1/kk_issues
Fix issues with Kokkos package
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2021-10-11 15:27:58 -04:00 |
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2290ade2f2
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ensure that fix efield is initialized before accessing its data.
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2021-10-11 15:06:24 -04:00 |
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6d2b32f0b2
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move chi field calculation to fix qeq/reaxff
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2021-10-11 14:35:23 -04:00 |
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70cbb72e42
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Merge branch 'master' into acks2_release
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2021-10-11 09:58:44 -04:00 |
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a3e59082bf
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small adjustments and apply clang-format
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2021-10-11 08:13:44 -04:00 |
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124f7760d8
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Merge branch 'master' into feature/ml-pace-multispecies
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2021-10-11 07:30:22 -04:00 |
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54e2e58aec
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update fmtlib to version 8.0.1
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2021-10-09 23:57:35 -04:00 |
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cf4e671474
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Merge branch 'master' into fmt_upgrade
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2021-10-09 23:42:17 -04:00 |
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f558a5c06f
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update LAMMPS homepage URLs
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2021-10-09 11:41:54 -04:00 |
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5739621f5c
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make single() function consistent with compute() function
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2021-10-09 11:33:02 -04:00 |
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c8c3e8f661
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use predefined constant and apply optimization for power function with integer argument
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2021-10-09 11:27:35 -04:00 |
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3a4b68a464
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modernize code
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2021-10-09 11:18:33 -04:00 |
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ed23a3aa69
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correct comments
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2021-10-09 11:18:16 -04:00 |
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7bdf52eac5
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do not shadow members of the BondFENE base class and use the corresponding allocation/deallocation
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2021-10-09 11:00:19 -04:00 |
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c5205be071
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update src/.gitignore
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2021-10-08 16:25:55 -04:00 |
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a0fc74f1a9
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make class names, include guards and formatting consistent. apply clang-format
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2021-10-08 16:25:44 -04:00 |
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fc42992cdf
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Merge branch 'master' into nm_split_styles
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2021-10-08 15:57:17 -04:00 |
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ae0fa17132
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make consistent with include files
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2021-10-08 15:33:26 -04:00 |
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83bc70bf05
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workaround for classic intel compiler on windows
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2021-10-08 15:11:16 -04:00 |
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fb137b26bf
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silence compiler warnings
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2021-10-08 13:59:17 -04:00 |
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46efae5998
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needed for compilation on windows. not really used because of platform::walltime()
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2021-10-08 13:58:08 -04:00 |
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cc11fa37b2
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whitespace
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2021-10-08 11:44:09 -04:00 |
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392ebf7db7
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revise automatic seed generation
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2021-10-08 11:35:55 -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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30c146457a
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improve messages
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2021-10-07 20:29:01 -04:00 |
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e12fa57794
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A few more tweaks
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2021-10-07 17:11:04 -04:00 |
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ef8aa4de90
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silence warning
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2021-10-07 15:29:46 -04:00 |
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3a3f07d91a
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use portable logic operators
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2021-10-07 15:05:32 -04:00 |
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2b27af1572
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fix a few more MSVC issues and reduce warnings
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2021-10-07 14:37:37 -04:00 |
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0f442fddd9
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correct use of utils function
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2021-10-07 12:40:29 -04:00 |
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6a9bb577cf
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rename "zip" functions to "compress" functions. update related docs
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2021-10-07 12:38:11 -04:00 |
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4f17082d74
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use portable logic operators
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2021-10-07 12:23:17 -04:00 |
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3661b8cd50
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optimize
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2021-10-07 12:22:26 -04:00 |
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a818be585d
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use portable functions from platform and utils namespaces
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2021-10-07 12:22:16 -04:00 |
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7372211d90
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there is no more need to keep a copy of the arguments
this also eliminates buffer overflow bugs where the terminating 0 bytes
of copied strings are overwritten causing the fix to fail.
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2021-10-07 07:42:13 -04:00 |
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c8ff66e07f
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correct file extension for Zstd compressed files
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2021-10-07 06:49:49 -04:00 |
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