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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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8ee17edcab
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Implemented more unit tests; stuck on atomfile
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2022-09-29 23:39:39 -05:00 |
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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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c068c226cc
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consolidate fortran test keeper modules into a single module
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2022-09-29 09:47:40 -04:00 |
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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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6109090d40
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Merge branch 'lammps:develop' into fortran-further-tinkering
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2022-09-27 20:02:06 -05:00 |
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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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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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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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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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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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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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26e269aacd
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continued ork on extract_compute unit tests
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2022-09-24 12:04:27 -05:00 |
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69627eee8d
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Merged with fortran-tinkering
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2022-09-23 22:11:24 -05:00 |
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a94cfe175b
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add c/python unit tests for lammps_error()
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2022-09-23 18:59:29 -04:00 |
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