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de28c9b19c
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propagate new pace lib version tage and hash to lib/pace/Install.py
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2022-09-27 15:27:43 -04:00 |
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5da63b1e1d
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Merge branch 'develop' into feature/pace-al
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2022-09-27 14:01:58 -04:00 |
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2f231bcd50
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update documentation: explain fix_modify pair every N
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2022-09-27 17:15:20 +02:00 |
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502fd0eff8
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ML-PACE.cmake: update tag and MD5 hashsum
pair_pace_extrapolation.cpp: add log message about type of active set (LINEAR or FULL)
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2022-09-27 17:04:16 +02:00 |
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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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d34d5139cb
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use CMakeLists.txt file that ships with PACE library
this sets the necessary define so that the compilation hack is no longer needed
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2022-09-25 17:55:11 -04:00 |
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cb92a1553c
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improve error messages
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2022-09-25 17:45:18 -04:00 |
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ccafdf54fd
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Merge branch 'feature/pace-al' of https://github.com/yury-lysogorskiy/lammps into feature_pace-al
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2022-09-25 17:13:37 -04:00 |
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a6f8ea32a7
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reformat docs and fix spelling issues
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2022-09-25 17:10:50 -04:00 |
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d205d4a6df
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remove docs for unexisting command compute pace/extrapolation
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2022-09-25 17:10:49 -04:00 |
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fc830d1397
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restore original ML-PACE CMake code and update for new dependencies
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2022-09-25 17:10:49 -04:00 |
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ca6733c345
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remove unused lines
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2022-09-25 17:10:49 -04:00 |
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23b15ac4ca
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temporarily comment out code that breaks compilation
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2022-09-25 17:10:44 -04:00 |
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e1bc3a4ade
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apply clang-format
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2022-09-25 16:02:56 -04:00 |
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2e3fc4c054
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Merge branch 'develop' into feature/pace-al
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2022-09-25 16:01:48 -04:00 |
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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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