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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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7fe9d087db
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move reusable fortran modules to keep data to a separate file
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2022-09-27 14:01:01 -04:00 |
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256f385be4
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avoid race condition
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2022-09-27 13:20:39 -04:00 |
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36d22b9d00
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silence compiler warnings
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2022-09-27 13:20:25 -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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2072e08624
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added get_last_error_message; still working on its unit test
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2022-09-26 21:56:03 -05:00 |
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3e9dca3017
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Implement alternate and recommended way to set properties of abstract base class
See: https://github.com/lammps/lammps/security/code-scanning/476
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2022-09-26 21:01:22 -04:00 |
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7238a29cb7
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improve version tag regexp to match cases with leading blanks
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2022-09-26 20:39:46 -04:00 |
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0fe739eb35
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Merge branch 'develop' into collected-small-changes
# Conflicts:
# doc/utils/sphinx-config/false_positives.txt
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2022-09-26 20:34:37 -04:00 |
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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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a4e92ed4a9
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update broken URLs
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2022-09-26 12:09:45 -04:00 |
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543e7b8b56
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format DOI tags consistently
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2022-09-26 11:41:22 -04:00 |
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6262f3c537
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improve error message
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2022-09-26 10:23:15 -04:00 |
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1072a5bda2
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Added unit test for has_error
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2022-09-26 09:21:41 -05:00 |
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28d84b4fcb
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Missed wrap_extract_compute.cpp in prior commit
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2022-09-26 08:57:32 -05:00 |
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7cd5d7b357
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Added lammps_has_error
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2022-09-26 08:57:03 -05:00 |
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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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bada1fb348
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Finished extract_compute and its unit tests and documentation
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2022-09-25 23:54:18 -05:00 |
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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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e38d7cf192
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update explanations for version updates in security policy file
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2022-09-25 10:43:59 -04:00 |
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af3da50bda
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add some more versionadded tags, now mostly complete for 2022
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2022-09-25 09:41:55 -04:00 |
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971f5672c9
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add missing sllod initialization fixes
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2022-09-25 07:11:25 -04:00 |
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67a210e6d8
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no need to include pair.h
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2022-09-25 06:41:51 -04:00 |
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084024cdc3
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format
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2022-09-25 06:41:37 -04:00 |
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51624fa78d
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whitespace
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2022-09-25 03:55:45 -04:00 |
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3a95a7b973
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add utility to detect pending version tags in .. versionadded/changed::
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2022-09-25 03:51:54 -04:00 |
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64b88f2e13
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add versionadded/versionchanged markers for features from 15Sep2022 and 3Aug2022
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2022-09-25 03:20:29 -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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