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70d36b1b4c
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when finalizing from the fortran module we should also free the external fix storage
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2025-06-22 21:48:57 -04:00 |
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aecc85e3d5
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avoid out-of-bounds memory access when registering fix external callbacks
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2025-06-21 16:42:39 -04:00 |
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2d5f02a398
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add lammps_add_molecule API to the C-library interface and python/fortran module
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2025-06-14 12:46:36 -04:00 |
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df08818fef
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refactor handling of plugin loading to make plugin a global property
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2025-06-11 02:52:28 -04:00 |
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f1edc7f222
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whitespace
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2025-04-25 20:15:36 -04:00 |
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d406289a7a
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propagate changes from library.cpp/library.h to swig and plugin interface
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2025-04-25 17:04:32 -04:00 |
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e0322b96ec
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sync new library interface function across all interfaced derived packages
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2025-03-24 04:33:27 -04:00 |
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cea31e463d
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remove references to -DLAMMPS_SMALLSMALL and trigger error when used
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2025-03-14 10:20:31 -04:00 |
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8f551df46a
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add fortran interface for lammps_addstep_compute() and lammps_addstep_compute_all()
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2025-01-27 20:38:08 -05:00 |
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5d47c417ed
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add fortran interface for lammps_clearstep_compute()
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2025-01-27 14:26:53 -05:00 |
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dce1231052
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add a lammps_eval() function to the C library interface and all derived wrappers
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2025-01-12 00:39:18 -05:00 |
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95afe40f55
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add lammps_expand() to Fortran wrapper
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2024-09-20 03:46:36 -04:00 |
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42a7294bc1
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silence compiler warnings
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2024-09-06 14:00:27 -04:00 |
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78597a9c39
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add fortran module tests for extracting atom properties with array dimensions
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2024-08-31 12:16:27 -04:00 |
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0cdf8f2658
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swap rows/cols for less confusion
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2024-08-30 23:16:37 -04:00 |
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9d9e591b54
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first try at implementing lammps_extract_atom_size()
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2024-08-30 22:50:42 -04:00 |
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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
|
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
|
2023-06-10 19:23:11 -04:00 |
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ce38bb988d
|
add lammps_last_thermo support to swig, plugin and fortran interface
|
2023-06-08 19:12:59 -04:00 |
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915544e76d
|
add Fortran wrappers to fortran/lammps.f90
|
2023-01-26 12:22:08 +02:00 |
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8e138161af
|
add more thorough checks on Fortran and MPI support for Fortran.
also works around issue with GNU Fortran 12 and later
|
2023-01-13 11:02:24 -05:00 |
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ca108c6f69
|
use blank instead of empty string which is not supported by all compilers
|
2022-12-22 23:23:32 -05:00 |
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992ef989b3
|
Fixed warning message encountered with -std=f2003
|
2022-12-22 22:09:20 -06:00 |
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44e6078437
|
fix for bug detected by gfortran 12.2
|
2022-12-22 22:01:48 -05:00 |
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411f9b450f
|
documented two overlooked functions; added NULL check to neighlist_element_neighbors
|
2022-12-03 21:39:14 -06:00 |
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2f321576c5
|
Added documentation for scatter and gather; updated other docs
|
2022-12-03 16:03:29 -06:00 |
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71f086e159
|
implemented scatter, gather, and friends; wrote and updated documentation
|
2022-12-02 17:19:42 -06:00 |
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c2a0660112
|
Bug fix and unit tests for fix external-related commands
|
2022-12-01 23:49:17 -06:00 |
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a87aff7b87
|
Fixed bug and wrote unit tests for fix_external_array functions
|
2022-11-30 22:48:29 -06:00 |
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8579b117af
|
Implemented remaining fix_external functions and documentation
|
2022-11-29 23:23:14 -06:00 |
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aecd3841be
|
Initial implementation of fix_external_get_force
|
2022-11-29 18:28:52 -06:00 |
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5f9956405a
|
Updated docs and wrote unit tests for lmp_set_fix_external_callback; fixed typos
|
2022-11-29 15:37:15 -06:00 |
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170c312a0c
|
Fixed oversight in set_fix_external_callback and wrote its documentation
|
2022-11-24 21:07:46 -06:00 |
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95841b0efd
|
Implementation (after several failures) of set_fix_external_callback
|
2022-11-21 22:38:10 -06:00 |
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135c6f24ad
|
Merge branch 'develop' into fortran-expansion
|
2022-10-31 17:57:33 -04:00 |
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c214a81526
|
increase portability and standard conformance
|
2022-10-31 13:05:53 -04:00 |
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0aa20872ca
|
Eliminate gfortran -Wall warnings
|
2022-10-30 16:42:10 -05:00 |
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d3ed99c7f8
|
Optional arguments for find_*_neighlist
|
2022-10-28 21:01:12 -05:00 |
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73bf0334e4
|
Fixed optional parameters in find_pair_neighlist
|
2022-10-28 20:53:46 -05:00 |
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78910eb0e1
|
add comment that this file needs to be updated when APIs are added
|
2022-10-28 21:13:50 -04:00 |
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55dafc110d
|
Unit tests and some off-by-one errors
|
2022-10-28 19:09:31 -05:00 |
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