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b890b564ca
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modernize electron stopping file reader
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2022-01-18 16:48:26 -05:00 |
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ef13455d6b
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add some metadata tags
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2022-01-18 16:48:07 -05:00 |
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0099d2584b
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Apply override to Integrator classes
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2022-01-18 15:17:04 -05:00 |
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778879a0eb
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Apply override to Body classes
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2022-01-18 14:56:44 -05:00 |
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1792b3b0cf
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Apply override to Reader classes
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2022-01-18 14:39:31 -05:00 |
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d19f799585
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Apply override to Region classes
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2022-01-18 14:31:29 -05:00 |
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576f2266ae
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Mark virtual destructors in derived as override
Following C++ Core Guideline C.128
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2022-01-18 14:28:25 -05:00 |
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be7e6d0939
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Avoid std::string copies
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2022-01-18 13:22:55 -05:00 |
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38bcc493b0
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simplify and modernize CMAP file parser
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2022-01-18 10:28:40 -05:00 |
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389c35a2d3
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use alternate method to create triclinic box for unit test
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2022-01-18 09:09:37 -05:00 |
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1c8f427e8a
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detect when MSM::setup() is called before proper initialization and error out
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2022-01-18 09:09:19 -05:00 |
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29b5c2659c
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source code formatting
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2022-01-18 09:04:04 -05:00 |
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c1f7685c98
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Revert "before changing box settings, it must be initialized at least once"
Looking for alternate solution since this change has
too many unwanted side effects.
This reverts commit 2e85233b11.
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2022-01-18 08:30:54 -05:00 |
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2e85233b11
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before changing box settings, it must be initialized at least once
otherwise change_box would not really be needed,
but commands like boundary can (still) be used
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2022-01-18 07:20:28 -05:00 |
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752552e0f8
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remove duplicate code
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2022-01-18 06:39:20 -05:00 |
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a02e11040d
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whitespace
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2022-01-18 06:34:57 -05:00 |
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f0f4a8e6dc
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plug some memory leaks in MSM kspace style(s)
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2022-01-18 06:01:32 -05:00 |
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241a44f1af
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another workaround for rerun
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2022-01-18 04:56:47 -05:00 |
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e1d028ec88
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Merge pull request #3087 from akohlmey/pair-harmonic
Add new pair styles harmonic/cut for repulsive-only harmonic interaction
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2022-01-17 18:53:35 -05:00 |
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5530927bd4
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Merge pull request #3088 from stanmoore1/kk_hip_fixes
Fix Kokkos HIP compile issues
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2022-01-17 18:07:29 -05:00 |
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af231d5447
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Fix comments in Makefiles
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2022-01-17 08:54:17 -07:00 |
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8b89be6061
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Kokkos SNAP tuning for HIP
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2022-01-17 08:49:00 -07:00 |
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a93e5baa73
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Add Kokkos HIP Makefiles
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2022-01-17 08:44:49 -07:00 |
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cb796e8b60
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Fix HIP compile issues
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2022-01-17 08:21:52 -07:00 |
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dc6e558191
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use Tokenizer class to parse bond colors
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2022-01-16 20:20:07 -05:00 |
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0eeb3b203c
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add tests for molecule command
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2022-01-16 16:50:23 -05:00 |
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943fe487b5
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update whitespace and argument formats for longer source lines
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2022-01-16 15:36:01 -05:00 |
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1e7969c7b9
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add new pair styles harmonic/cut and harmonic/cut/omp
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2022-01-15 19:34:47 -05:00 |
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aa71ea6c40
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Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes
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2022-01-14 20:25:05 -05:00 |
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e271a54802
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re-enable using rerun after the changes from PR #3052
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2022-01-14 20:25:00 -05:00 |
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11cc8a6a59
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whitespace
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2022-01-14 15:59:05 -05:00 |
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ed702b9309
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don't allow exceptions to "escape" a destructor
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2022-01-14 15:58:57 -05:00 |
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dcb1ddb282
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remove redundant code
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2022-01-14 14:55:13 -05:00 |
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2213eb8d3f
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use enum with symbolic constants instead of numbers
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2022-01-14 14:45:12 -05:00 |
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7afa22f045
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check return values for errors
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2022-01-14 13:02:15 -05:00 |
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0540b93123
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fixed division by zero issue in geometry
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2022-01-13 17:15:45 +00:00 |
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b1ed5e5b27
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memory optimised with ragged arrays, implemented 3D ragged arrays
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2022-01-12 17:02:09 +00:00 |
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698256f4fe
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update fedora singularity image to Fedora 35
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2022-01-12 08:17:54 -05:00 |
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e0cde6270e
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Merge branch 'develop' into kokkos_unittests
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2022-01-11 12:59:36 -05:00 |
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5f607fad56
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optimised memory management in chain generation
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2022-01-11 16:46:50 +00:00 |
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240db21054
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silence possible warnings about missing files on "make clean-all"
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2022-01-11 11:46:08 -05:00 |
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8aaae8e6ee
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Fix count issue
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2022-01-07 15:22:53 -07:00 |
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40c140e56e
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Improve PairReaxFFKokkos neigh list algorithm
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2022-01-07 14:48:07 -07:00 |
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878557dd48
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Merge pull request #3079 from akohlmey/next_patch_release
Step version strings for the next patch release
patch_7Jan2022
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2022-01-07 11:31:23 -05:00 |
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1f81e2afad
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Added duplication of stdout into logfile
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2022-01-07 13:45:54 +00:00 |
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11d66f8f1d
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Merge branch 'lammps:develop' into cg-dna
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2022-01-07 12:45:38 +00:00 |
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e3dd2908d9
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Step version strings for the next patch release
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2022-01-06 19:42:45 -05:00 |
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b300a93b67
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Merge pull request #3073 from akohlmey/fmtlib-8.1-update
Update included fmtlib to version 8.1.1
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2022-01-06 19:40:00 -05:00 |
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1f924e9fc1
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Merge pull request #3071 from akohlmey/collected-small-changes
Collected small changes and bug fixes
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2022-01-06 19:22:30 -05:00 |
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9c9bc4790b
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update to fmtlib-8.1.1
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2022-01-06 18:31:15 -05:00 |
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