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55 Commits

Author SHA1 Message Date
Karl Hammond e68efc039f
Resolved merging conflicts in three files 2022-10-25 14:37:33 -05:00
Karl Hammond 8c5ebb3942
Edit to make auto-merging easier 2022-10-25 08:34:48 -05:00
Karl Hammond 463ff1499c
Added reminder to fortran/lammps.f90 in sync with tools/swig/lammps.i 2022-10-24 11:52:51 -05:00
Axel Kohlmeyer a7d55526e8
update developer info 2022-10-24 11:06:32 -04:00
Karl Hammond 785b46e57b
Implemented lmp_gather_bonds, lmp_find_*_neighlist, lmp_neighlist_num_elements, and their unit tests and documentation 2022-10-24 01:00:48 -05:00
Karl Hammond a8670f1ce9
Fixed potential inconsistency in lmp_error 2022-10-21 13:44:39 -05:00
Karl Hammond 60318a5a26
Refactor Fortran properties test into configuration; implemented several configuration functions and wrote unit tests for them; implemented missing unit tests 2022-10-20 20:24:59 -05:00
Karl Hammond 34121e5545
Implemented decode_image_flags and its unit test; updated documentation 2022-10-20 00:27:57 -05:00
Karl Hammond b51c50294e
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 2022-10-19 18:40:12 -05:00
Karl Hammond 9a732ba513
Fortran implementation of create_atoms + unittests 2022-10-19 09:56:54 -05:00
Karl Hammond 3a4d4b0756 Merge branch 'fortran-further-tinkering' of github.com:hammondkd/lammps into fortran-further-tinkering 2022-10-05 14:30:30 -05:00
Karl Hammond e3b5514b62 I just learned that FORALL is obsolescent in Fortran 2018; removed 2022-10-05 14:30:02 -05:00
Axel Kohlmeyer 80da4c307c
silence compiler warnings, avoid integer or buffer overflows 2022-10-05 10:52:17 -04:00
Axel Kohlmeyer 4e9b97d5cb
make capitalization and whitespace fortran coding style more consistent 2022-10-03 23:49:17 -04:00
Axel Kohlmeyer af3d618f47
complete implementation of looking up last error message and include test 2022-10-03 23:18:44 -04:00
Karl Hammond a9ba96252a Added warning message if we ever assign to a too-short string; fixed array-reference typo that -f2003 helped catch 2022-10-03 17:44:09 -05:00
Karl Hammond db9b59c269 Implemented scatter_atoms and scatter_atoms_subset + unit tests + documentation + typos/edits 2022-10-02 20:32:42 -05:00
Karl Hammond c5c21bb36c 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 2022-10-02 15:28:10 -05:00
Karl Hammond 953c3d0cad spell check; updated false positives; whitespace 2022-09-30 18:50:16 -05:00
Karl Hammond d301ff9961 Added set_variable and a test for it 2022-09-30 18:31:18 -05:00
Karl Hammond 756d24ff9e Implemented vector-style variables in C, Python, and Fortran APIs; unit test and more for Fortran/extract_variable 2022-09-30 16:02:26 -05:00
Karl Hammond 8ee17edcab Implemented more unit tests; stuck on atomfile 2022-09-29 23:39:39 -05:00
Karl Hammond a7071fea78 Wrote docs for extract_fix,extract_variable; fixed python so it knows about string variables; doc typo fixes; part of extract_variable unit test 2022-09-29 19:28:15 -05:00
Karl Hammond 1d4297e2dd Implemented extract_fix, extract_variable, flush_buffers; unit test for extract_fix 2022-09-28 22:09:26 -05:00
Karl Hammond e22699197d Added flush_buffers 2022-09-28 07:40:06 -05:00
Karl Hammond 2072e08624 added get_last_error_message; still working on its unit test 2022-09-26 21:56:03 -05:00
Karl Hammond 1072a5bda2 Added unit test for has_error 2022-09-26 09:21:41 -05:00
Karl Hammond 7cd5d7b357 Added lammps_has_error 2022-09-26 08:57:03 -05:00
Karl Hammond bada1fb348 Finished extract_compute and its unit tests and documentation 2022-09-25 23:54:18 -05:00
Karl Hammond 69627eee8d Merged with fortran-tinkering 2022-09-23 22:11:24 -05:00
Karl Hammond cc0fc01d1c Implemented extract_compute and started writing unit test for it 2022-09-23 16:23:51 -05:00
Axel Kohlmeyer 86d1aacf7e
add function to dispatch LAMMPS errors to library interfaces 2022-09-23 16:28:15 -04:00
Karl Hammond aff5200ded Implemented extract_atom, updated docs, added some unit tests 2022-09-22 19:16:15 -05:00
Karl Hammond 72573987fa I wrote unit tests for all the Fortran interface commands in this pull request 2022-09-14 21:07:32 -05:00
Karl Hammond 8b181ed58a Minor tweaks to docs; fixed typo and capitalization to be consistent 2022-08-15 21:11:58 -05:00
Karl Hammond 4c975c34c1 Deleted the parenthesis instead of the space... 2022-08-12 11:55:30 -05:00
Karl Hammond 257b551c92 Missed lammps_version implicit none 2022-08-12 11:44:55 -05:00
Karl Hammond c6972d483f Made spacing consistent; added IMPLICIT NONE where it was not implied already and removed it where it was redundant 2022-08-12 11:43:21 -05:00
Karl Hammond c2ded124a5 fixed spacing 2022-08-12 11:34:29 -05:00
Karl Hammond 05be7fe8ca Possibly-read-for-inclusion version of extract_global and associated documentation 2022-08-12 11:33:28 -05:00
Karl Hammond 88a3a38640 I think I finally fixed extract_global; we'll check it in the morning 2022-08-12 00:04:25 -05:00
Karl Hammond 4151a1af02 Lots of tinkering with extract_global; back to square 1 2022-08-11 17:46:21 -05:00
Karl Hammond b191e29561 Work in progress for extract_global; committing but will probably undo later 2022-08-10 17:56:28 -05:00
Karl Hammond d178a00ff6 Merge branch 'fortran-tinkering' of github.com:hammondkd/lammps into fortran-tinkering 
Finishing the edits
 2022-08-10 11:39:31 -05:00
Karl Hammond 756074c073 Merge edits from two computers 2022-08-10 11:39:23 -05:00
Karl Hammond 89b9967f2c Added part of lmp_extract_global 2022-08-10 11:37:15 -05:00
Karl Hammond f442fc8540 Added reset_box, memory_usage, get_mpi_comm, extract_setting and associated documentation 2022-08-10 00:55:17 -05:00
Karl Hammond 7125682375 Added get_thermo and extract_box; added get_natoms to documentation; added a "TODO" for all other functions to implement 2022-08-09 21:18:33 -05:00
Axel Kohlmeyer 5867f15c6b
make more explicit 2022-08-06 18:46:33 -04:00
Axel Kohlmeyer 322dc9a4de
incorporate bugfixes and some suggestions from PR #3314 2022-08-06 17:43:40 -04:00