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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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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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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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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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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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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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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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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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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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e22699197d
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Added flush_buffers
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2022-09-28 07:40:06 -05:00 |
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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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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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7cd5d7b357
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Added lammps_has_error
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2022-09-26 08:57:03 -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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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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cc0fc01d1c
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Implemented extract_compute and started writing unit test for it
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2022-09-23 16:23:51 -05:00 |
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86d1aacf7e
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add function to dispatch LAMMPS errors to library interfaces
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2022-09-23 16:28:15 -04:00 |
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aff5200ded
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Implemented extract_atom, updated docs, added some unit tests
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2022-09-22 19:16:15 -05:00 |
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72573987fa
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I wrote unit tests for all the Fortran interface commands in this pull request
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2022-09-14 21:07:32 -05:00 |
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8b181ed58a
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Minor tweaks to docs; fixed typo and capitalization to be consistent
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2022-08-15 21:11:58 -05:00 |
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4c975c34c1
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Deleted the parenthesis instead of the space...
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2022-08-12 11:55:30 -05:00 |
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257b551c92
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Missed lammps_version implicit none
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2022-08-12 11:44:55 -05:00 |
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c6972d483f
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Made spacing consistent; added IMPLICIT NONE where it was not implied already and removed it where it was redundant
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2022-08-12 11:43:21 -05:00 |
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c2ded124a5
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fixed spacing
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2022-08-12 11:34:29 -05:00 |
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05be7fe8ca
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Possibly-read-for-inclusion version of extract_global and associated documentation
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2022-08-12 11:33:28 -05:00 |
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88a3a38640
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I think I finally fixed extract_global; we'll check it in the morning
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2022-08-12 00:04:25 -05:00 |
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4151a1af02
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Lots of tinkering with extract_global; back to square 1
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2022-08-11 17:46:21 -05:00 |
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b191e29561
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Work in progress for extract_global; committing but will probably undo later
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2022-08-10 17:56:28 -05:00 |
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d178a00ff6
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Merge branch 'fortran-tinkering' of github.com:hammondkd/lammps into fortran-tinkering
Finishing the edits
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2022-08-10 11:39:31 -05:00 |
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756074c073
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Merge edits from two computers
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2022-08-10 11:39:23 -05:00 |
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89b9967f2c
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Added part of lmp_extract_global
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2022-08-10 11:37:15 -05:00 |
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f442fc8540
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Added reset_box, memory_usage, get_mpi_comm, extract_setting and associated documentation
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2022-08-10 00:55:17 -05:00 |
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7125682375
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Added get_thermo and extract_box; added get_natoms to documentation; added a "TODO" for all other functions to implement
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2022-08-09 21:18:33 -05:00 |
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5867f15c6b
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make more explicit
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2022-08-06 18:46:33 -04:00 |
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322dc9a4de
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incorporate bugfixes and some suggestions from PR #3314
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2022-08-06 17:43:40 -04:00 |
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9a740a4a60
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add lammps_kokos_finalize() support to various LAMMPS wrappers and document
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2021-06-27 17:07:42 -04:00 |
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2e6a0112d3
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update URLs in some more files
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2021-05-24 16:19:37 -04:00 |
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a0d0f96e52
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make f2c_string utility function portable across fortran compilers
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2020-10-02 10:36:17 -04:00 |
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a1cf6c087c
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no need to use a deprecated argument in a newly added API
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2020-09-09 09:06:28 -04:00 |
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3e92647abb
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add new "official" fortran interface to LAMMPS in new folder "fortran"
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2020-08-28 20:56:15 -04:00 |
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