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a02ab6eaa1
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avoid memory corruption when using mliap unified with ghostneigh_flag == 1
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2022-09-24 15:32:25 -04:00 |
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ef8090fdd1
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flag *unified* keyword as newly added in the next patch release
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2022-09-24 15:31:47 -04:00 |
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bab115e993
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apply C++11 virtual/override conventions
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2022-09-24 14:48:31 -04:00 |
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1885f7e42d
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delete redundant memory deallocation
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2022-09-24 14:48:13 -04:00 |
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1ad782c050
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initialize and (conditionally) free cutghost pointer in base class
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2022-09-24 14:47:41 -04:00 |
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058e49696a
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Added "New in version TBD" to new functions
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2022-09-24 12:12:24 -05:00 |
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26e269aacd
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continued ork on extract_compute unit tests
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2022-09-24 12:04:27 -05:00 |
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b37c145352
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convert URLs to https where possible, check URLs for bit rot and update or remove
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2022-09-24 08:02:18 -04:00 |
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a0caf34d71
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update sjplimp's email and homepage
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2022-09-24 05:02:53 -04:00 |
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e469c98e9d
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apply clang-format
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2022-09-24 04:39:02 -04:00 |
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a31977ca4c
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fix typo
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2022-09-24 04:24:43 -04:00 |
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46820a90c5
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modernize and improve error message handling
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2022-09-24 04:12:54 -04:00 |
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caa80ef344
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use upper case LAMMPS as the name of the package consistently
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2022-09-24 03:45:23 -04:00 |
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5ddb0aeb16
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cosmetic changes
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2022-09-24 03:44:19 -04:00 |
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f1756eeeee
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update unified LJ Ar example to include creating the pickle in the input
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2022-09-24 03:33:19 -04:00 |
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c7b24cb1e3
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always accept "mliappy" and "unified" keywords, but print suitable error if not supported
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2022-09-24 03:32:35 -04:00 |
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c581fca39a
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Merge branch 'develop' into mliappy_unified
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2022-09-24 03:07:31 -04:00 |
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49a3be17cb
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c-library functions should be always present, documented, and lowercase
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2022-09-24 03:07:24 -04:00 |
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69627eee8d
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Merged with fortran-tinkering
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2022-09-23 22:11:24 -05:00 |
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8ad478697e
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Remove trailing whitespace
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2022-09-23 17:20:27 -06:00 |
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a3326841ad
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Add MLIAP NumPy Ta06A example
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2022-09-23 17:01:59 -06:00 |
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a94cfe175b
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add c/python unit tests for lammps_error()
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2022-09-23 18:59:29 -04:00 |
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597540dfb4
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Merge branch 'mliappy_unified' of github.com:Boogie3D/lammps into mliappy_unified
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2022-09-23 16:51:29 -06:00 |
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5aad045686
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Improve incompatible python interpreter warning
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2022-09-23 16:51:20 -06:00 |
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9eee1bbb5f
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Fix MLIAP Unified LJ example logs
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2022-09-23 16:04:15 -06:00 |
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cc0fc01d1c
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Implemented extract_compute and started writing unit test for it
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2022-09-23 16:23:51 -05:00 |
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86d1aacf7e
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add function to dispatch LAMMPS errors to library interfaces
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2022-09-23 16:28:15 -04:00 |
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0f2a7d3f33
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Merge branch 'develop' into fortran-tinkering
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2022-09-23 12:41:39 -04:00 |
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d9e2be4b75
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updates to the fortran module docs to make it more consistent, fix links, add example similar to C library docs
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2022-09-23 12:41:31 -04:00 |
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2a14397318
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fix broken link
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2022-09-23 11:10:06 -04:00 |
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71c48762fb
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correct inconsistent spelling of name
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2022-09-23 10:33:44 -04:00 |
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6532640362
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spelling
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2022-09-23 10:23:32 -04:00 |
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ac0080f2df
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Reintroduced some stashed doc edits
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2022-09-23 07:20:49 -05:00 |
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8183a4dfbb
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change logic to make coverity scan happy
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2022-09-23 06:12:56 -04:00 |
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c3e7f8f25a
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remove unused NEWTON_PAIR template argument
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2022-09-23 06:01:25 -04:00 |
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820fab454b
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style changes
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2022-09-23 05:47:41 -04:00 |
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5f5397f61b
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Added unit tests for x and v
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2022-09-22 22:23:31 -05:00 |
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ea8f08c295
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update "make install" for cmake to correctly install LAMMPS python module.
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2022-09-22 22:44:45 -04:00 |
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ae4404201f
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Forgot to add the unit test files to the commit....
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2022-09-22 19:55:10 -05:00 |
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43aabc7985
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Update comments and documentation
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2022-09-22 18:29:45 -06:00 |
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aff5200ded
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Implemented extract_atom, updated docs, added some unit tests
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2022-09-22 19:16:15 -05:00 |
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e230a3bb5b
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Merge pull request #3450 from akohlmey/collected-small-changes
Collected small changes and fixes
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2022-09-22 17:24:08 -04:00 |
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3c5e446165
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avoid null pointer dereference
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2022-09-22 13:21:54 -04:00 |
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24fd02725c
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make operator precedence explicit
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2022-09-22 13:21:33 -04:00 |
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96f04237c1
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fix memory leak and avoid uninitialized data access
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2022-09-22 13:16:38 -04:00 |
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4f0caca9d8
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make sure data is initialized
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2022-09-22 13:05:32 -04:00 |
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659ac90537
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Merge branch 'develop' into collected-small-changes
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2022-09-22 12:25:30 -04:00 |
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422042bf66
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Merge pull request #3455 from lammps/fix-pair-min-tweak
Adjust fix pair to work better with minimization
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2022-09-22 12:25:04 -04:00 |
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4a072d10db
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make sure array is initialized
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2022-09-22 12:24:09 -04:00 |
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e3729e51e8
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remove unused method, modernize errors and access to molecule class, reformat
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2022-09-22 12:23:52 -04:00 |
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