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f197ce3165
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expose new introspection to library interfaces for consistency
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2024-08-07 10:37:20 -04:00 |
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1c99d7f813
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bugfix for extracting 2d-data with lammps_pair_extract()
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2024-07-18 13:37:04 -04:00 |
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3b022e86db
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add extract_pair_dimension and extract_pair for fortran module
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2024-07-18 07:39:15 -04:00 |
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c2ce733d5d
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whitespace
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2024-05-25 07:11:02 -04:00 |
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75a325751e
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implement support for lammps_map_atom() to plugin loader, Fortran module, swig
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2024-05-25 07:01:28 -04:00 |
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41ee1efa13
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fix bug in f2c string conversion detected by bound checking
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2024-03-18 10:27:38 -04:00 |
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5c43b56699
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silence compiler warning
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2024-01-26 16:47:22 -05:00 |
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c7a3571974
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add library interface to Variable::internal_set()
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2024-01-24 03:59:29 -05:00 |
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af3d971023
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allow longer argument strings to avoid failues with unit tests
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2023-06-19 18:49:43 -04:00 |
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92e069b19d
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add fortran unit tests for lammps_last_thermo
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2023-06-10 21:36:56 -04:00 |
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62b388b48f
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consolidate LAMMPS data type constants and enums and use the same names
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2023-06-10 19:23:11 -04:00 |
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ce38bb988d
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add lammps_last_thermo support to swig, plugin and fortran interface
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2023-06-08 19:12:59 -04:00 |
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915544e76d
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add Fortran wrappers to fortran/lammps.f90
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2023-01-26 12:22:08 +02:00 |
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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
|
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
|
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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