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74705c8111
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port error check test from fortran wrapper to c-library interface test
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2022-10-04 09:27:52 -04:00 |
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b0e3c2a440
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retrieving the error message clears the error status
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2022-10-04 09:16:15 -04:00 |
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90e820e8ec
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format mpirun/mpiexec consistently
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2022-10-04 08:55:53 -04:00 |
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3ff203b705
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add unit test for pair style list comparing it to pair lj/cut + harmonic/morse bonds
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2022-10-04 07:03:13 -04:00 |
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f2b3d8e8c3
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use morse interaction energy from bond style morse not pair style morse
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2022-10-04 07:02:44 -04:00 |
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4a06559da5
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update docs
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2022-10-04 05:18:42 -04:00 |
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74d5893dd9
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enable and apply clang-format
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2022-10-04 05:06:31 -04:00 |
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6a97ca2468
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better error checking and reporting
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2022-10-04 05:02:46 -04:00 |
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a3c676015b
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store squared cutoff as documented
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2022-10-04 04:13:42 -04:00 |
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bc6e42a610
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add more extensive whitespace checking for fortran and unittests
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2022-10-04 04:11:39 -04:00 |
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5508c7f25e
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Bug fix for pair_style list quartic.
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2022-10-04 13:27:32 +08:00 |
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bca8e6b85a
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store squared cutoff as documented
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2022-10-04 00:14:06 -04:00 |
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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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ed8e317ef6
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Added quartic function for explicit pair interaction in pair_style list.
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2022-10-04 10:40:32 +08:00 |
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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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ef3b01f340
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add neighbor list access tests. now we can always test for a full list.
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2022-10-03 18:14:08 -04:00 |
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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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bb6a118006
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refactor for simpler flow of control. apply clang-format.
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2022-10-03 16:31:23 -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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2d3e4fdd9a
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make MDI package cmake config compatible with multi-config builders
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2022-10-03 16:07:00 -04:00 |
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840e3398b8
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silence warning with CMake 3.24 and later
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2022-10-03 16:06:59 -04:00 |
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21aded5e4e
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silence compiler warning
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2022-10-03 15:14:54 -04:00 |
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82bf23401f
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Fix whitespace
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2022-10-03 12:45:18 -06:00 |
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981f75d92f
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Example in docs
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2022-10-03 12:40:05 -06:00 |
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c82fdd4898
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Add docs
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2022-10-03 11:57:47 -06:00 |
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ba27ecf610
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Add optional full flag to pair_zero
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2022-10-03 11:53:41 -06:00 |
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ccdcae0a99
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fix_pair.h/cpp: remove modify_param(int, char **)
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2022-10-03 19:47:02 +02:00 |
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94ff9cea4c
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Revert "update documentation: explain fix_modify pair every N"
This reverts commit 2f231bcd50.
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2022-10-03 19:43:37 +02:00 |
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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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