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b4eab5e9b0
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add examples
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2022-09-28 13:08:56 -06:00 |
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43698824f1
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add examples
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2022-09-28 13:07:50 -06:00 |
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a03a6a9692
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compute pace for ACE descriptor calculations
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2022-09-28 10:12:00 -06:00 |
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be98b5a168
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Merge pull request #3458 from Boogie3D/mliappy_unified
MLIAP Unified Interface
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2022-09-26 20:33:17 -04:00 |
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1dc3c8fc26
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remove hippynn examples
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2022-09-26 19:56:00 -04:00 |
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10068a0fde
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Merge pull request #3461 from julient31/llg-correction
Correction of some LL features in the SPIN package
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2022-09-26 14:56:36 -04:00 |
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1eb3d50c22
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simplify/modernize
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2022-09-26 13:38:35 -04:00 |
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5ea37448b6
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whitespace
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2022-09-26 13:12:04 -04:00 |
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a4796dd872
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Merge pull request #3396 from hammondkd/fortran-tinkering
Expanding the Fortran interface
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2022-09-26 13:02:30 -04:00 |
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30ddb2d4b4
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Merge branch 'clean-master2' of github.com:julient31/lammps into llg-correction
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2022-09-26 07:53:09 +02:00 |
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e24b4bec01
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Adding a new test problem for large damping in the LL equation.
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2022-09-26 07:49:51 +02:00 |
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ac6cb062e6
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Completing the correction in fix langevin/spin.
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2022-09-26 07:44:32 +02:00 |
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90f26f05fc
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Correcting some aspects of the SPIN package documentation.
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2022-09-26 07:43:19 +02:00 |
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7b7237bdaf
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try to suppress creating __pycache__ folders in the python source dirs
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2022-09-24 22:27:22 -04:00 |
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19a0747aeb
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add unit test for MLIAP unified
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2022-09-24 22:15:29 -04:00 |
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ebf69f2e79
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avoid incorrect results with ghostneigh_flag on by skipping contributions from non-local i atoms
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2022-09-24 21:09:27 -04:00 |
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0ed0d757ec
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refactor unified LJ example input to embed the python code into the input
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2022-09-24 21:08:43 -04:00 |
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59ca352e48
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whitespace
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2022-09-24 15:34:41 -04:00 |
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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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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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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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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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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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6532640362
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spelling
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2022-09-23 10:23:32 -04:00 |
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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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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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