Commit Graph

90 Commits

Author SHA1 Message Date
Axel Kohlmeyer c2ce733d5d
whitespace 2024-05-25 07:11:02 -04:00
Axel Kohlmeyer 75a325751e
implement support for lammps_map_atom() to plugin loader, Fortran module, swig 2024-05-25 07:01:28 -04:00
Axel Kohlmeyer 41ee1efa13
fix bug in f2c string conversion detected by bound checking 2024-03-18 10:27:38 -04:00
Axel Kohlmeyer 5c43b56699
silence compiler warning 2024-01-26 16:47:22 -05:00
Axel Kohlmeyer c7a3571974
add library interface to Variable::internal_set() 2024-01-24 03:59:29 -05:00
Axel Kohlmeyer af3d971023
allow longer argument strings to avoid failues with unit tests 2023-06-19 18:49:43 -04:00
Axel Kohlmeyer 92e069b19d
add fortran unit tests for lammps_last_thermo 2023-06-10 21:36:56 -04:00
Axel Kohlmeyer 62b388b48f
consolidate LAMMPS data type constants and enums and use the same names 2023-06-10 19:23:11 -04:00
Axel Kohlmeyer ce38bb988d
add lammps_last_thermo support to swig, plugin and fortran interface 2023-06-08 19:12:59 -04:00
Evangelos Voyiatzis 915544e76d
add Fortran wrappers to fortran/lammps.f90 2023-01-26 12:22:08 +02:00
Axel Kohlmeyer ca108c6f69
use blank instead of empty string which is not supported by all compilers 2022-12-22 23:23:32 -05:00
Karl Hammond 992ef989b3
Fixed warning message encountered with -std=f2003 2022-12-22 22:09:20 -06:00
Axel Kohlmeyer 44e6078437
fix for bug detected by gfortran 12.2 2022-12-22 22:01:48 -05:00
Karl Hammond 411f9b450f
documented two overlooked functions; added NULL check to neighlist_element_neighbors 2022-12-03 21:39:14 -06:00
Karl Hammond 2f321576c5
Added documentation for scatter and gather; updated other docs 2022-12-03 16:03:29 -06:00
Karl Hammond 71f086e159
implemented scatter, gather, and friends; wrote and updated documentation 2022-12-02 17:19:42 -06:00
Karl Hammond c2a0660112
Bug fix and unit tests for fix external-related commands 2022-12-01 23:49:17 -06:00
Karl Hammond a87aff7b87
Fixed bug and wrote unit tests for fix_external_array functions 2022-11-30 22:48:29 -06:00
Karl Hammond 8579b117af
Implemented remaining fix_external functions and documentation 2022-11-29 23:23:14 -06:00
Karl Hammond aecd3841be
Initial implementation of fix_external_get_force 2022-11-29 18:28:52 -06:00
Karl Hammond 5f9956405a
Updated docs and wrote unit tests for lmp_set_fix_external_callback; fixed typos 2022-11-29 15:37:15 -06:00
Karl Hammond 170c312a0c
Fixed oversight in set_fix_external_callback and wrote its documentation 2022-11-24 21:07:46 -06:00
Karl Hammond 95841b0efd
Implementation (after several failures) of set_fix_external_callback 2022-11-21 22:38:10 -06:00
Axel Kohlmeyer 135c6f24ad
Merge branch 'develop' into fortran-expansion 2022-10-31 17:57:33 -04:00
Axel Kohlmeyer c214a81526
increase portability and standard conformance 2022-10-31 13:05:53 -04:00
Karl Hammond 0aa20872ca
Eliminate gfortran -Wall warnings 2022-10-30 16:42:10 -05:00
Karl Hammond d3ed99c7f8
Optional arguments for find_*_neighlist 2022-10-28 21:01:12 -05:00
Karl Hammond 73bf0334e4
Fixed optional parameters in find_pair_neighlist 2022-10-28 20:53:46 -05:00
Axel Kohlmeyer 78910eb0e1
add comment that this file needs to be updated when APIs are added 2022-10-28 21:13:50 -04:00
Karl Hammond 55dafc110d
Unit tests and some off-by-one errors 2022-10-28 19:09:31 -05:00
Karl Hammond 624e230f4d
several bugs fixed; unit tests updated 2022-10-28 00:51:04 -05:00
Karl Hammond 1e29c83be3 Merge branch 'fortran-expansion' of github.com:hammondkd/lammps into fortran-expansion 2022-10-27 14:12:38 -05:00
Karl Hammond 4216ca604c
Refactored copying of strings from C to Fortran to avoid duplication 2022-10-27 14:12:26 -05:00
Karl Hammond b8781aca15
Implemented plugin_name and plugin_count and their docs 2022-10-26 00:02:54 -05:00
Karl Hammond 19f93009c1
Implemented and documented has_id, id_count, and id_name 2022-10-25 19:51:08 -05:00
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