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8e138161af
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add more thorough checks on Fortran and MPI support for Fortran.
also works around issue with GNU Fortran 12 and later
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2023-01-13 11:02:24 -05:00 |
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ca108c6f69
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use blank instead of empty string which is not supported by all compilers
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2022-12-22 23:23:32 -05:00 |
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992ef989b3
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Fixed warning message encountered with -std=f2003
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2022-12-22 22:09:20 -06:00 |
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44e6078437
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fix for bug detected by gfortran 12.2
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2022-12-22 22:01:48 -05:00 |
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411f9b450f
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documented two overlooked functions; added NULL check to neighlist_element_neighbors
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2022-12-03 21:39:14 -06:00 |
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2f321576c5
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Added documentation for scatter and gather; updated other docs
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2022-12-03 16:03:29 -06:00 |
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71f086e159
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implemented scatter, gather, and friends; wrote and updated documentation
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2022-12-02 17:19:42 -06:00 |
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c2a0660112
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Bug fix and unit tests for fix external-related commands
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2022-12-01 23:49:17 -06:00 |
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a87aff7b87
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Fixed bug and wrote unit tests for fix_external_array functions
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2022-11-30 22:48:29 -06:00 |
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8579b117af
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Implemented remaining fix_external functions and documentation
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2022-11-29 23:23:14 -06:00 |
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aecd3841be
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Initial implementation of fix_external_get_force
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2022-11-29 18:28:52 -06:00 |
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5f9956405a
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Updated docs and wrote unit tests for lmp_set_fix_external_callback; fixed typos
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2022-11-29 15:37:15 -06:00 |
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170c312a0c
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Fixed oversight in set_fix_external_callback and wrote its documentation
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2022-11-24 21:07:46 -06:00 |
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95841b0efd
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Implementation (after several failures) of set_fix_external_callback
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2022-11-21 22:38:10 -06:00 |
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135c6f24ad
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Merge branch 'develop' into fortran-expansion
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2022-10-31 17:57:33 -04:00 |
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c214a81526
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increase portability and standard conformance
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2022-10-31 13:05:53 -04:00 |
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0aa20872ca
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Eliminate gfortran -Wall warnings
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2022-10-30 16:42:10 -05:00 |
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d3ed99c7f8
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Optional arguments for find_*_neighlist
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2022-10-28 21:01:12 -05:00 |
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73bf0334e4
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Fixed optional parameters in find_pair_neighlist
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2022-10-28 20:53:46 -05:00 |
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78910eb0e1
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add comment that this file needs to be updated when APIs are added
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2022-10-28 21:13:50 -04:00 |
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55dafc110d
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Unit tests and some off-by-one errors
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2022-10-28 19:09:31 -05:00 |
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624e230f4d
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several bugs fixed; unit tests updated
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2022-10-28 00:51:04 -05:00 |
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1e29c83be3
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Merge branch 'fortran-expansion' of github.com:hammondkd/lammps into fortran-expansion
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2022-10-27 14:12:38 -05:00 |
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4216ca604c
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Refactored copying of strings from C to Fortran to avoid duplication
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2022-10-27 14:12:26 -05:00 |
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b8781aca15
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Implemented plugin_name and plugin_count and their docs
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2022-10-26 00:02:54 -05:00 |
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19f93009c1
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Implemented and documented has_id, id_count, and id_name
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2022-10-25 19:51:08 -05:00 |
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e68efc039f
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Resolved merging conflicts in three files
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2022-10-25 14:37:33 -05:00 |
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8c5ebb3942
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Edit to make auto-merging easier
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2022-10-25 08:34:48 -05:00 |
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463ff1499c
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Added reminder to fortran/lammps.f90 in sync with tools/swig/lammps.i
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2022-10-24 11:52:51 -05:00 |
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a7d55526e8
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update developer info
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2022-10-24 11:06:32 -04:00 |
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785b46e57b
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Implemented lmp_gather_bonds, lmp_find_*_neighlist, lmp_neighlist_num_elements, and their unit tests and documentation
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2022-10-24 01:00:48 -05:00 |
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a8670f1ce9
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Fixed potential inconsistency in lmp_error
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2022-10-21 13:44:39 -05:00 |
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60318a5a26
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Refactor Fortran properties test into configuration; implemented several configuration functions and wrote unit tests for them; implemented missing unit tests
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2022-10-20 20:24:59 -05:00 |
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34121e5545
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Implemented decode_image_flags and its unit test; updated documentation
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2022-10-20 00:27:57 -05:00 |
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b51c50294e
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implemented create_atoms and encode_image_flags and unit tests for them; added IMGMASK and friends to extract_setting and unit tests for them; wrote documentation for them
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2022-10-19 18:40:12 -05:00 |
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9a732ba513
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Fortran implementation of create_atoms + unittests
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2022-10-19 09:56:54 -05:00 |
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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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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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