|
|
95841b0efd
|
Implementation (after several failures) of set_fix_external_callback
|
2022-11-21 22:38:10 -06:00 |
|
|
|
135c6f24ad
|
Merge branch 'develop' into fortran-expansion
|
2022-10-31 17:57:33 -04:00 |
|
|
|
c214a81526
|
increase portability and standard conformance
|
2022-10-31 13:05:53 -04:00 |
|
|
|
0aa20872ca
|
Eliminate gfortran -Wall warnings
|
2022-10-30 16:42:10 -05:00 |
|
|
|
d3ed99c7f8
|
Optional arguments for find_*_neighlist
|
2022-10-28 21:01:12 -05:00 |
|
|
|
73bf0334e4
|
Fixed optional parameters in find_pair_neighlist
|
2022-10-28 20:53:46 -05:00 |
|
|
|
78910eb0e1
|
add comment that this file needs to be updated when APIs are added
|
2022-10-28 21:13:50 -04:00 |
|
|
|
55dafc110d
|
Unit tests and some off-by-one errors
|
2022-10-28 19:09:31 -05:00 |
|
|
|
624e230f4d
|
several bugs fixed; unit tests updated
|
2022-10-28 00:51:04 -05:00 |
|
|
|
1e29c83be3
|
Merge branch 'fortran-expansion' of github.com:hammondkd/lammps into fortran-expansion
|
2022-10-27 14:12:38 -05:00 |
|
|
|
4216ca604c
|
Refactored copying of strings from C to Fortran to avoid duplication
|
2022-10-27 14:12:26 -05:00 |
|
|
|
b8781aca15
|
Implemented plugin_name and plugin_count and their docs
|
2022-10-26 00:02:54 -05:00 |
|
|
|
19f93009c1
|
Implemented and documented has_id, id_count, and id_name
|
2022-10-25 19:51:08 -05:00 |
|
|
|
e68efc039f
|
Resolved merging conflicts in three files
|
2022-10-25 14:37:33 -05:00 |
|
|
|
8c5ebb3942
|
Edit to make auto-merging easier
|
2022-10-25 08:34:48 -05:00 |
|
|
|
463ff1499c
|
Added reminder to fortran/lammps.f90 in sync with tools/swig/lammps.i
|
2022-10-24 11:52:51 -05:00 |
|
|
|
a7d55526e8
|
update developer info
|
2022-10-24 11:06:32 -04:00 |
|
|
|
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 |
|
|
|
a8670f1ce9
|
Fixed potential inconsistency in lmp_error
|
2022-10-21 13:44:39 -05:00 |
|
|
|
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 |
|
|
|
34121e5545
|
Implemented decode_image_flags and its unit test; updated documentation
|
2022-10-20 00:27:57 -05:00 |
|
|
|
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 |
|
|
|
9a732ba513
|
Fortran implementation of create_atoms + unittests
|
2022-10-19 09:56:54 -05:00 |
|
|
|
3a4d4b0756
|
Merge branch 'fortran-further-tinkering' of github.com:hammondkd/lammps into fortran-further-tinkering
|
2022-10-05 14:30:30 -05:00 |
|
|
|
e3b5514b62
|
I just learned that FORALL is obsolescent in Fortran 2018; removed
|
2022-10-05 14:30:02 -05:00 |
|
|
|
80da4c307c
|
silence compiler warnings, avoid integer or buffer overflows
|
2022-10-05 10:52:17 -04:00 |
|
|
|
4e9b97d5cb
|
make capitalization and whitespace fortran coding style more consistent
|
2022-10-03 23:49:17 -04:00 |
|
|
|
af3d618f47
|
complete implementation of looking up last error message and include test
|
2022-10-03 23:18:44 -04:00 |
|
|
|
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 |
|
|
|
db9b59c269
|
Implemented scatter_atoms and scatter_atoms_subset + unit tests + documentation + typos/edits
|
2022-10-02 20:32:42 -05:00 |
|
|
|
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 |
|
|
|
953c3d0cad
|
spell check; updated false positives; whitespace
|
2022-09-30 18:50:16 -05:00 |
|
|
|
d301ff9961
|
Added set_variable and a test for it
|
2022-09-30 18:31:18 -05:00 |
|
|
|
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 |
|
|
|
8ee17edcab
|
Implemented more unit tests; stuck on atomfile
|
2022-09-29 23:39:39 -05:00 |
|
|
|
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 |
|
|
|
1d4297e2dd
|
Implemented extract_fix, extract_variable, flush_buffers; unit test for extract_fix
|
2022-09-28 22:09:26 -05:00 |
|
|
|
e22699197d
|
Added flush_buffers
|
2022-09-28 07:40:06 -05:00 |
|
|
|
2072e08624
|
added get_last_error_message; still working on its unit test
|
2022-09-26 21:56:03 -05:00 |
|
|
|
1072a5bda2
|
Added unit test for has_error
|
2022-09-26 09:21:41 -05:00 |
|
|
|
7cd5d7b357
|
Added lammps_has_error
|
2022-09-26 08:57:03 -05:00 |
|
|
|
bada1fb348
|
Finished extract_compute and its unit tests and documentation
|
2022-09-25 23:54:18 -05:00 |
|
|
|
69627eee8d
|
Merged with fortran-tinkering
|
2022-09-23 22:11:24 -05:00 |
|
|
|
cc0fc01d1c
|
Implemented extract_compute and started writing unit test for it
|
2022-09-23 16:23:51 -05:00 |
|
|
|
86d1aacf7e
|
add function to dispatch LAMMPS errors to library interfaces
|
2022-09-23 16:28:15 -04:00 |
|
|
|
aff5200ded
|
Implemented extract_atom, updated docs, added some unit tests
|
2022-09-22 19:16:15 -05:00 |
|
|
|
72573987fa
|
I wrote unit tests for all the Fortran interface commands in this pull request
|
2022-09-14 21:07:32 -05:00 |
|
|
|
8b181ed58a
|
Minor tweaks to docs; fixed typo and capitalization to be consistent
|
2022-08-15 21:11:58 -05:00 |
|
|
|
4c975c34c1
|
Deleted the parenthesis instead of the space...
|
2022-08-12 11:55:30 -05:00 |
|
|
|
257b551c92
|
Missed lammps_version implicit none
|
2022-08-12 11:44:55 -05:00 |
|
