df08818fef
refactor handling of plugin loading to make plugin a global property
2025-06-11 02:52:28 -04:00
6629ecff2d
implement function to add request for single occasional neighbor list
2025-04-22 21:44:45 -04:00
9e9caf7d14
dummy implementation of single neighbor list build
2025-04-22 16:02:51 -04:00
e0322b96ec
sync new library interface function across all interfaced derived packages
2025-03-24 04:33:27 -04:00
15cdba0bf0
have Error::set_show_error() return the previous setting
2025-03-24 04:13:24 -04:00
b4e4ea1069
we don't need lammps_throw_error. just call lmp->error->xxx
2025-03-23 21:23:24 -04:00
cea31e463d
remove references to -DLAMMPS_SMALLSMALL and trigger error when used
2025-03-14 10:20:31 -04:00
2c82ce8142
library: update new function signatures to use void* instead of bigint
2025-01-19 16:06:33 -07:00
e682f3d3e5
work on docs
2025-01-14 01:19:25 -05:00
a50343077d
Merge remote-tracking branch 'github/develop' into python_computes
2025-01-14 00:53:19 -05:00
83a73ba0b9
library: add API for compute clearstep and addstep
2025-01-13 10:51:19 -07:00
dce1231052
add a lammps_eval() function to the C library interface and all derived wrappers
2025-01-12 00:39:18 -05:00
5e15eb6949
add lammps_expand() method and make available in python
2024-09-20 00:17:06 -04:00
9d9e591b54
first try at implementing lammps_extract_atom_size()
2024-08-30 22:50:42 -04:00
f197ce3165
expose new introspection to library interfaces for consistency
2024-08-07 10:37:20 -04:00
3b853adaac
add lammps_extract_pair_dimension and lammps_extract_pair to library interface
2024-07-16 01:38:21 -04:00
f8a7fc787c
correct documentation and simplify extracting vector length
2024-06-29 21:32:37 -04:00
e53cc86622
support extracting few more global properties and add interface to Atom::map()
2024-05-24 19:54:26 -04:00
c7a3571974
add library interface to Variable::internal_set()
2024-01-24 03:59:29 -05:00
d864b4789f
refactor variable info in Info class, make info accessible from library interface
2023-08-25 23:55:42 -04:00
62b388b48f
consolidate LAMMPS data type constants and enums and use the same names
2023-06-10 19:23:11 -04:00
3f6032e80d
add python module interface to lammps_last_thermo, small consistency fixes
2023-06-08 13:05:37 -04:00
491e152289
add API to library interface to access last thermo data
2023-06-07 16:21:01 -04:00
4af5ce3f96
Update library.h
2023-01-25 19:46:18 +02:00
c0345845e8
unit test for gather and scatter; char* to const char* in library.*
2022-12-03 20:38:42 -06:00
f9a004c752
synchronize comments and update formatting
2022-11-01 06:29:58 -04:00
78910eb0e1
add comment that this file needs to be updated when APIs are added
2022-10-28 21:13:50 -04:00
2132b1d904
update developer reference text
2022-10-24 11:08:26 -04:00
cccf3f6f78
change email for contacting LAMMPS developers, add to homepage checker
2022-10-20 20:36:03 -04:00
ea512ce2bb
update comments about which files to keep synchronized for consistency
2022-10-03 09:22:28 -04:00
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
6c0da8cbaf
Wrote documentation for extract_fix, extract_variable
2022-09-29 01:07:46 -05:00
1d4297e2dd
Implemented extract_fix, extract_variable, flush_buffers; unit test for extract_fix
2022-09-28 22:09:26 -05:00
be98b5a168
Merge pull request #3458 from Boogie3D/mliappy_unified
...
MLIAP Unified Interface
2022-09-26 20:33:17 -04:00
49a3be17cb
c-library functions should be always present, documented, and lowercase
2022-09-24 03:07:24 -04:00
86d1aacf7e
add function to dispatch LAMMPS errors to library interfaces
2022-09-23 16:28:15 -04:00
a43b24781c
Merge branch 'develop' into mliappy_unified
2022-05-20 11:26:54 -06:00
78c10bac4a
clang-format update
2022-04-23 13:08:11 -04:00
79a7d2abf6
remove error docs from header files
2022-04-22 23:31:15 -04:00
ebbace403a
Initial commit of mliap unified work
2022-04-15 14:22:46 -06:00
293d529ee9
Add lammps_flush_buffers() library function
2022-02-04 10:40:05 -05:00
0286c3e2be
treat Py_Finalize() more like MPI_Finalize()
...
this is done by
- not automatically calling Py_Finalize() when destructing a python interpreter
- adding wrapper functions so that the call to Py_Finalize() is hidden
and skipped if Python support is no included.
- call the Python::finalize() wrapper in main.cpp (similar to the equivalent Kokkos function)
- add a wrapper of that call to the C library interface
2021-09-04 13:53:51 -04:00
bbb3f35aa3
"int64_t" is defined in stdint.h; must use "long" in OpenCL kernels instead
2021-08-26 22:46:08 -04:00
8f71979ba1
update formatting in src folder with clang-format
2021-08-23 20:46:09 -04:00
fdc75dcf35
add lammps_gather_bonds() function to the C library interface
2021-07-26 18:32:06 -04:00
fa654f2270
add support for set_vector for fix external in c-library, python and unittest
2021-07-16 23:41:25 -04:00
f3dc13c9dd
expand library interface for fix external functionality
2021-07-16 17:29:15 -04:00
88e363c0bb
document and add unit tests for lammps_set_fix_external_callback()
2021-07-16 14:51:04 -04:00
ddac9c21dc
Update from master
2021-06-24 11:57:21 -06:00
09c19a936b
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
