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d7d2802061
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remove intentional false positive
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2022-10-03 23:51:21 -04:00 |
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4e9b97d5cb
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make capitalization and whitespace fortran coding style more consistent
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2022-10-03 23:49:17 -04:00 |
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647c5e3572
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apply clang-format
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2022-10-03 23:19:59 -04:00 |
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3374435281
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add note that integer sizes can be queried without a LAMMPS handle
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2022-10-03 23:19:05 -04:00 |
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af3d618f47
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complete implementation of looking up last error message and include test
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2022-10-03 23:18:44 -04:00 |
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fcf415d0b1
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Skipped scatter/gather tests when sizeof(tagint) is 8
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2022-10-03 18:01:33 -05:00 |
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a9ba96252a
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Added warning message if we ever assign to a too-short string; fixed array-reference typo that -f2003 helped catch
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2022-10-03 17:44:09 -05:00 |
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02158516f2
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use large string buffers to avoid truncation
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2022-10-03 17:58:14 -04:00 |
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aff58465f2
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Reimplemented absolute_path using platform::path_join for portability
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2022-10-03 15:15:15 -05:00 |
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6a2023e7df
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spelling
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2022-10-03 09:55:20 -04:00 |
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d711a51657
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Merge remote-tracking branch 'github/develop' into fortran-further-tinkering
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2022-10-03 09:37:52 -04:00 |
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2970a2140f
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Merge pull request #3468 from akohlmey/collected-small-changes
Collected small changes
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2022-10-03 09:37:29 -04:00 |
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658df50e97
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make getenv style variable test fully portable
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2022-10-03 09:37:05 -04:00 |
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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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f474b67c7c
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update swig interface file for recent changes to the library interface
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2022-10-03 09:22:02 -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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c777434b72
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use kcal consistently
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2022-10-01 21:05:16 -04:00 |
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39ea6ef30e
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make \AA macro available in :math: for HTML and PDF
use the (newly redefined) \AA macro for Angstrom symbol throughout
instead of either \mathring{A} or AA
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2022-10-01 20:58:48 -04:00 |
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69ca7105ef
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provide some more details about typesetting special characters and math
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2022-10-01 20:41:48 -04:00 |
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aac61cbabb
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test more /chunk computes
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2022-10-01 18:01:17 -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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3980344b67
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add tests for compute property/chunk angmom/chunk ,com/chunk, dipole/chunk
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2022-10-01 15:05:33 -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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2f5e0646d9
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Fixed typo in test_fortran_properties
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2022-09-30 21:55:50 -05:00 |
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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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da2f7f6fad
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Forgot to put LMP_VAR_VECTOR in the documentation
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2022-09-30 20:14:40 -05:00 |
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9183c0e1c8
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Removed commented-out line now that I know it works
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2022-09-30 20:02:23 -05:00 |
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9c314966ae
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More spacing
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2022-09-30 19:58:56 -05:00 |
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eac855343f
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Spacing
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2022-09-30 19:54:58 -05:00 |
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6dea4d50d6
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Fixed oversight in edits to example in Fortran doc page
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2022-09-30 19:51:56 -05:00 |
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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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bbc08bbf1f
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make capitalization consistent
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2022-09-30 19:53:11 -04:00 |
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953c3d0cad
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spell check; updated false positives; whitespace
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2022-09-30 18:50:16 -05:00 |
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c61b356a71
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clarify LJ energy function component of the quartic bond style
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2022-09-30 19:48:56 -04:00 |
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d301ff9961
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Added set_variable and a test for it
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2022-09-30 18:31:18 -05:00 |
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f136bcbef7
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Merge pull request #3465 from weinbe2/feature/snap-packed-idx
Packed Clebsch-Gordon look-up tables for SNAP/Kokkos
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2022-09-30 17:35:10 -04:00 |
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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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2538929d76
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update tests for recent changes and with more death tests.
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2022-09-30 15:06:46 -04:00 |
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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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b48868d70b
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better document format style variable behavior
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2022-09-30 15:05:56 -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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6669b493a4
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Merge branch 'develop' of https://github.com/lammps/lammps into feature/snap-packed-idx
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2022-09-30 13:18:27 -04:00 |
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08acd321f1
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add more dedicated tests for format style variables
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2022-09-30 09:58:05 -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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