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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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c17eb14739
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Fixing memory leak and wrong label
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2022-01-14 15:45:18 -07:00 |
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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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524d86605a
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Fixing reference in documentation
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2022-01-12 10:56:30 -07:00 |
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19abc5d329
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Merge branch 'develop' into BPM
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2022-01-12 10:52:11 -07:00 |
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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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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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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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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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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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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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8c95a8db23
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Incorporate bugfixes from issue #3074, a few additional cleanups
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2022-01-03 10:11:03 -05:00 |
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bb1c12d22b
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import fmtlib v8.1.0
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2022-01-02 13:42:27 -05:00 |
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e5c517c8d8
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silence compiler warnings
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2022-01-01 00:21:14 -05:00 |
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9efa2369dd
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join wrapped strings
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2021-12-31 14:34:24 -05:00 |
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c17a183816
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do error checking already in read_data code
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2021-12-31 14:34:09 -05:00 |
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863de683ee
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do not shadow "natoms" class member
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2021-12-31 13:43:56 -05:00 |
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6d9764e140
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add missing advance of buffer pointer
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2021-12-31 00:14:52 -05:00 |
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ca3be99e77
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correct function prototypes
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2021-12-30 23:48:42 -05:00 |
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e6e9aed385
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modernize/correct parsing for Bonus and Bodies sections
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2021-12-30 22:58:14 -05:00 |
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8d53cd1e5d
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modernize parsing of Velocities section of data files
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2021-12-30 19:14:09 -05:00 |
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def1072f0f
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port data_atom() changes to KOKKOS
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2021-12-30 18:42:15 -05:00 |
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7f2b505df3
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apply utils overloads
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2021-12-30 11:14:48 -05:00 |
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cf9429dc68
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implement overloads so that utils::*numeric() functions can be safely used with std::string()
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2021-12-30 11:03:37 -05:00 |
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64d6a2fd1f
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modernize parsing of the Atoms section
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2021-12-29 20:24:27 -05:00 |
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c97483c46f
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modernize parsing of the Masses section in data files
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2021-12-29 19:36:18 -05:00 |
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78df5c2258
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modernize parsing of Bonds/Angles/Dihedrals/Impropers section of data files
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2021-12-29 19:18:42 -05:00 |
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