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ea512ce2bb
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update comments about which files to keep synchronized for consistency
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2022-10-03 09:22:28 -04:00 |
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dc5324c1db
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Updated unit tests to use keepstuff; whitespace fixes
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2022-10-02 21:26:42 -05:00 |
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db9b59c269
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Implemented scatter_atoms and scatter_atoms_subset + unit tests + documentation + typos/edits
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2022-10-02 20:32:42 -05:00 |
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c5c21bb36c
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Implemented, tested, and documented gather_atoms and variants; added RST docs for lammps_scatter_atoms and lammps_gather_atoms and variants (library.cpp); checked for missing atom map in lammps_gather_atoms_subset; fixed bug in keepstuff.f90; fixed docs for extract_variable
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2022-10-02 15:28:10 -05:00 |
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d7ff6337ed
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refactor fix ave/time to use array of struct
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2022-10-02 14:48:53 -04:00 |
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39ff5c5722
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remove unused enums
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2022-10-02 14:48:17 -04:00 |
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1eedec11df
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Merge branch 'test-compute-chunk' into collected-small-changes
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2022-10-01 15:05:59 -04:00 |
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eeff6aa06c
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make sure to always look up the region to avoid null pointer dereference
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2022-10-01 13:35:02 -04:00 |
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b9cc150f44
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add unit test for chunks
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2022-10-01 10:39:23 -04:00 |
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27d9e313f5
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convert compute chunk/spread/atom
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2022-09-30 21:42:04 -04:00 |
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a323e09822
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Merge branch 'lammps:develop' into fortran-further-tinkering
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2022-09-30 19:40:32 -05:00 |
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756d24ff9e
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Implemented vector-style variables in C, Python, and Fortran APIs; unit test and more for Fortran/extract_variable
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2022-09-30 16:02:26 -05:00 |
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cbe83701c1
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better checking for valid data for format style variables
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2022-09-30 15:06:25 -04:00 |
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172106717d
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must match the entire string
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2022-09-30 15:05:41 -04:00 |
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a9701f54cb
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HIP tuning
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2022-09-30 14:53:37 -04:00 |
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ec0bc5aa5e
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improve detection of invalid format strings. allow to replace format style variables
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2022-09-30 09:57:42 -04:00 |
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038ad3a038
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portability improvement
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2022-09-30 09:02:14 -04:00 |
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a7071fea78
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Wrote docs for extract_fix,extract_variable; fixed python so it knows about string variables; doc typo fixes; part of extract_variable unit test
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2022-09-29 19:28:15 -05:00 |
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6962b43e70
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Pack idxcg_block in with idxz
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2022-09-29 09:56:20 -07:00 |
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60f73b33bf
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Merge branch 'develop' into feature/snap-packed-idx
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2022-09-29 09:50:33 -07:00 |
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3ab8f6ea16
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Finished docs for everything currently implemented
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2022-09-29 09:14:49 -05:00 |
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6c0da8cbaf
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Wrote documentation for extract_fix, extract_variable
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2022-09-29 01:07:46 -05:00 |
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1d4297e2dd
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Implemented extract_fix, extract_variable, flush_buffers; unit test for extract_fix
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2022-09-28 22:09:26 -05:00 |
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77fb3e8af8
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improve error messages
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2022-09-27 20:55:55 -04:00 |
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90384371c0
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this is redundant, since we set one_coeff and thus * * is required
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2022-09-27 20:55:45 -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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36d22b9d00
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silence compiler warnings
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2022-09-27 13:20:25 -04:00 |
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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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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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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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6262f3c537
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improve error message
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2022-09-26 10:23:15 -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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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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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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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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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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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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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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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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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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