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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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8e0622d523
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Merge pull request #3046 from donatas-surblys/centroid-stress-constraint-rigid
Centroid atomic stress for shake, rattle and rigid/small
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2022-01-05 12:36:27 -05:00 |
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3ff2f53ead
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add citations to centroid/stress/atom
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2022-01-05 18:45:35 +09:00 |
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e5416a9fee
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update documentation for new centroid stress for shake and rigid/small
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2022-01-05 19:02:25 +09:00 |
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4aba9e9bb6
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cosmetic and whitespace changes
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2022-01-04 23:08:32 -05:00 |
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40abc0886c
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adjust for double precision floating point
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2022-01-04 23:02:17 -05:00 |
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d0f203127d
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create missing de,df table elements from linear extrapolation
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2022-01-04 23:01:38 -05:00 |
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12420181e1
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Merge pull request #3072 from akohlmey/refactor-data-file-parsing
Modernize parsing of topology data sections of data files
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2022-01-04 13:21:14 -05:00 |
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8ae68d71dd
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Merge pull request #3062 from Luthaf/netcdf-standard
Follow Amber NetCDF standard more closely
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2022-01-04 13:02:50 -05:00 |
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ede7787741
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Refactor Atom::data_bodies()
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2022-01-04 11:56:56 -05:00 |
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f557bf6e20
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implement suggestion by @rbberger
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2022-01-04 11:37:32 -05:00 |
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fd3884d705
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disable centroid stress for non-small rigid fixes
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2022-01-04 18:09:49 +09:00 |
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1225b609d8
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disable centroid stress for fix rigid/small/omp
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2022-01-04 17:43:32 +09:00 |
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6a73fc0472
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refactor reading last line of potential file code to be more efficient
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2022-01-03 21:35:26 -05:00 |
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8439f87b76
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make consistent with other reference
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2022-01-03 18:26:56 -05:00 |
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de404d1ed8
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Merge branch 'update_doc_file' of github.com:jddietz/lammps into collected-small-changes
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2022-01-03 18:26:01 -05:00 |
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49412ce0f7
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implement workaround windows from https://github.com/fmtlib/fmt/issues/2691
this also reverts commit c5a7f4c3ac
and thus results in consistent crt behavior on windows
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2022-01-03 18:01:33 -05:00 |
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a9a568aefa
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Updated references for pair_nm.rst
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2022-01-03 11:50:04 -10:00 |
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7e92809288
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Merge pull request #3069 from Vsevak/fix-hip-ffast-math
Fix HIP Makefile under lib/gpu
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2022-01-03 11:37:55 -05:00 |
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