fdd91e597e
add a few more tests for extracted global properties
2025-05-13 02:44:05 -04:00
75907ccf91
add support to extract eflag/vflag_atom/global as global properties
2025-05-13 02:32:27 -04:00
7ec7745640
make neighbor list settings, status, and bond/angle/dihedral/improper lists available to library interface
2025-05-05 05:21:18 -04:00
2c3824bdd0
update remaining places that used to support -DLAMMPS_SMALLSMALL
2025-03-15 02:11:50 -04:00
6398a7c7aa
add test for the library interface to clearstep_compute and addstep_compute
2025-01-27 12:25:46 -05:00
9d9e591b54
first try at implementing lammps_extract_atom_size()
2024-08-30 22:50:42 -04:00
f3f69da328
expand tests on properties including custom properties
2024-08-30 10:29:41 -04:00
67bba08b3d
add unit tests for extracting lattice spacings
2024-08-25 00:41:58 -04:00
0367f3ed07
avoid memory leaks from extracting scalar data from fixes
2024-08-02 18:17:01 -04:00
a5a0620dca
When KOKKOS has been compiled with GPU support the GPU *must* be used
2024-07-30 10:35:15 -04:00
4daba292d7
add unit tests for library interface function lammps_extract_pair() and python equivalent
2024-07-16 18:30:45 -04:00
fdf9ffee73
use auto for type
2024-07-06 00:52:27 -04:00
f05c87cd43
use proper const qualifier
2024-07-05 21:31:52 -04:00
da2bd44b73
modernize and reformat with clang-tidy and clang-format
2024-07-04 11:17:54 -04:00
3701d330c4
add unit test for new library function and settings
2024-05-24 23:03:53 -04:00
0d8f549e33
remove sphere_flag and replace with radius_flag and omega_flag as needed
2024-01-19 12:50:31 -05:00
46768d0ff3
Correctly build argv with nullptr at the end
2023-11-08 09:18:58 -07:00
fc365d3d5f
Merge branch 'develop' into always-exceptions
2023-06-22 10:53:36 -04:00
5d4f9abf5b
add unit tests for c-library interface and plain python module
2023-06-08 15:15:28 -04:00
5f4a80d41f
remove obsolete unittest code specific to handling the case of lammps exceptions disabled
2023-04-16 12:34:47 -04:00
fa9062a87e
make Force::special_lj and Force::special_coul accessible through the library interface
2023-03-15 18:39:32 -04:00
15bf4a281d
documentation corrections
2022-11-17 11:48:13 -05:00
096a70363b
allow to check if Kokkos is active and retrieve number of threads and gpus
2022-11-17 11:31:34 -05:00
74705c8111
port error check test from fortran wrapper to c-library interface test
2022-10-04 09:27:52 -04:00
ab899861d5
apply clang-format
2022-09-10 03:21:28 -04:00
a7084c8fdb
Merge remote-tracking branch 'origin/develop' into kokkos_unittests
2022-02-07 13:04:59 -05:00
7ee7d0c570
apply clang-format
2022-01-30 17:18:40 -05:00
62b236a7cd
Use platform::path_join in unittest tree and remove redundant code
2021-11-22 15:34:23 -05:00
2fba6b44e4
use '= default' when default functions should be used
2021-10-13 23:59:05 -04:00
8c3924352d
only check for meminfo[2] on platforms we know to be supported
2021-09-08 23:02:56 -04:00
0f7a41590d
fix bug in lammps_reset_box() no-box check and error out when atoms exist
2021-05-13 12:46:43 -04:00
7244ccf8b1
update format
2021-04-03 11:04:02 -04:00
cfc39b5a73
complete porting python neighborlist test to c-library version
2021-04-03 10:44:07 -04:00
1a48667026
add minimal test for neighbor list functions
2021-04-03 10:25:14 -04:00
cea4298946
silence LAMMPS output, if requested
2021-04-03 10:25:03 -04:00
47b305b558
with the new llvm based intel compiler getrusage.mu_maxrss is zero
2021-03-15 00:07:57 -04:00
d49f021c8b
silence compiler warnings
2021-01-18 14:40:23 -05:00
849e5ffee2
add option to extract newton_bond/newton_pair settings
2020-11-25 16:51:37 -05:00
7450d9547a
add tests for accessing world/universe size and rank with different MPI settings
2020-11-19 13:52:26 -05:00
ed885847a3
expose document and test more atom style property flags
2020-10-12 20:24:21 -04:00
9ea38c545d
update global properties tests
2020-10-06 22:43:42 -04:00
c626208c80
avoid failure with Intel compilers
2020-09-27 19:05:58 -04:00
54b9e60dd0
reformat
2020-09-20 14:06:40 -04:00
9cdde97863
correct test logic
2020-09-18 22:37:54 -04:00
1afb355d09
Limit int types to LAMMPS_INT and LAMMPS_INT64
...
Keep LAMMPS_TAGINT and LAMMPS_BIGINT internal to LAMMPS.
An external caller now only needs to distinguish between 32 and 64bit
integers, doubles and C strings.
2020-09-18 12:05:37 -04:00
c06d5f7fb7
Fix type cast
2020-09-17 16:37:25 -04:00
d88810f13a
Add datatype introspection methods to library
...
Adds lammps_extract_atom_datatype and lammps_extract_global_datatype functions
to allow extracting type information of properties.
2020-09-17 13:43:43 -04:00
a3765eb75b
Merge branch 'master' into library-progguide
2020-09-15 18:58:29 -04:00
2f3c916a57
add unit test for lammps_memory_usage()
2020-09-15 12:29:03 -04:00
bc31486fd1
start tests for lammps_extract_global()
2020-09-15 09:27:07 -04:00
