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e9f39f85d2
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Fixing issue where shared main memory property only set for NVIDIA devices.
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2022-10-06 20:05:33 -07:00 |
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967c84cb69
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Merge pull request #3470 from hammondkd/fortran-further-tinkering
Further extending the Fortran interface
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2022-10-05 21:20:06 -04:00 |
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7157643fdd
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Merge pull request #3315 from yury-lysogorskiy/feature/pace-al
ML_PACE with extrapolation grade / active learning
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2022-10-05 20:16:13 -04:00 |
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3a4d4b0756
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Merge branch 'fortran-further-tinkering' of github.com:hammondkd/lammps into fortran-further-tinkering
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2022-10-05 14:30:30 -05:00 |
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e3b5514b62
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I just learned that FORALL is obsolescent in Fortran 2018; removed
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2022-10-05 14:30:02 -05:00 |
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723255bf7e
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Merge remote-tracking branch 'github/develop' into fortran-further-tinkering
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2022-10-05 10:52:36 -04:00 |
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80da4c307c
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silence compiler warnings, avoid integer or buffer overflows
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2022-10-05 10:52:17 -04:00 |
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3b3deb3a6a
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Merge pull request #3471 from rohskopf/pair-zero-full
Optional full neighbor list with pair zero
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2022-10-04 16:49:45 -04:00 |
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82d6c1de99
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recover MDI library build with windows cross-compilation
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2022-10-04 15:48:01 -04:00 |
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7fa020e574
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Merge branch 'fortran-further-tinkering' of github.com:hammondkd/lammps into fortran-further-tinkering
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2022-10-04 14:35:35 -05:00 |
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8fd19fe7fe
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Fixed a typo in library.cpp (documentation) and adjusted spacing to be consistent
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2022-10-04 14:35:24 -05:00 |
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8be7634b5f
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Merge branch 'collected-small-changes' into pair-zero-full
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2022-10-04 14:36:02 -04:00 |
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7f90e43d0a
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must skip test for pair style list, if MISC package is not available
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2022-10-04 14:34:52 -04:00 |
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017ea1ace9
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Merge branch 'develop' into collected-small-changes
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2022-10-04 14:34:24 -04:00 |
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dd072f7e08
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Merge pull request #3473 from TerrySuun/develop
Added quartic function for explicit pair interaction in pair_style list.
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2022-10-04 13:27:36 -04:00 |
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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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