|
|
5d4f9abf5b
|
add unit tests for c-library interface and plain python module
|
2023-06-08 15:15:28 -04:00 |
|
|
|
f16c8b4cc4
|
recognize "Maintenance" tag in addition to "Development"
|
2023-03-31 09:36:00 -04:00 |
|
|
|
2ac369a3e1
|
accommodate for Development marker in RunCouple* unit tests
|
2023-03-31 09:23:23 -04:00 |
|
|
|
fa9062a87e
|
make Force::special_lj and Force::special_coul accessible through the library interface
|
2023-03-15 18:39:32 -04:00 |
|
|
|
f653ad7990
|
add unit tests for c-library interface
|
2023-01-29 14:13:28 -05:00 |
|
|
|
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 |
|
|
|
a1f5d8420a
|
compile test for coupling to the LAMMPS library via fortran, check if it runs
|
2023-01-13 06:26:06 -05:00 |
|
|
|
79820945f6
|
correct computation of number of packages for unit test
|
2023-01-07 15:55:04 -05:00 |
|
|
|
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 |
|
|
|
c157b2dea2
|
add tests whether simple examples for coupling to the LAMMPS library can run
|
2022-10-29 03:46:52 -04:00 |
|
|
|
3c4b0a0c04
|
expand homepage checker tool to check a few more folders and apply updates
|
2022-10-24 10:58:39 -04:00 |
|
|
|
74705c8111
|
port error check test from fortran wrapper to c-library interface test
|
2022-10-04 09:27:52 -04:00 |
|
|
|
a94cfe175b
|
add c/python unit tests for lammps_error()
|
2022-09-23 18:59:29 -04:00 |
|
|
|
ab899861d5
|
apply clang-format
|
2022-09-10 03:21:28 -04:00 |
|
|
|
234b9f180a
|
use clang-tidy and clang-format to update/modernize/simplify code
|
2022-05-31 14:46:57 -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 |
|
|
|
d62e25decc
|
don't specify default working directory for tests explicitly
|
2022-01-29 11:10:23 -05:00 |
|
|
|
7978bf671d
|
use canonical syntax for adding tests
|
2022-01-28 21:12:13 -05:00 |
|
|
|
8dd61144cb
|
Merge branch 'develop' into kokkos_unittests
|
2021-12-20 10:54:27 -05:00 |
|
|
|
878dd746db
|
reduce warnings and improve portability
|
2021-12-09 13:55:53 -05:00 |
|
|
|
62b236a7cd
|
Use platform::path_join in unittest tree and remove redundant code
|
2021-11-22 15:34:23 -05:00 |
|
|
|
6479116419
|
Merge branch 'develop' into multi-config-support
|
2021-11-02 16:39:12 -04:00 |
|
|
|
ad81dd3960
|
recover original new style library target names through ALIAS library definitions
|
2021-10-22 08:23:49 -04:00 |
|
|
|
d8db9dd3ac
|
Merge branch 'develop' into multi-config-support
# Conflicts:
# cmake/Modules/GTest.cmake
|
2021-10-21 10:26:31 -04:00 |
|
|
|
a0b25acf35
|
refactor loops using (auto var : container) syntax
|
2021-10-20 21:58:31 -04:00 |
|
|
|
2fba6b44e4
|
use '= default' when default functions should be used
|
2021-10-13 23:59:05 -04:00 |
|
|
|
daa39d680c
|
simplify
|
2021-09-11 13:43:25 -04:00 |
|
|
|
84c945f7fb
|
Use multi-config compatible way to integrate googletest for unit testing
|
2021-09-11 04:50:04 -04:00 |
|
|
|
8c3924352d
|
only check for meminfo[2] on platforms we know to be supported
|
2021-09-08 23:02:56 -04:00 |
|
|
|
cc87e7eee3
|
add unit test for c-library interface function lammps_gather_bonds()
|
2021-07-26 20:59:14 -04:00 |
|
|
|
f6e9c30818
|
update unit tests
|
2021-07-21 00:47:10 -04:00 |
|
|
|
1c4e8aba12
|
add tests for per-atom values, global energy with pf/array mode
|
2021-07-19 00:29:27 -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 |
|
|
|
5912d0a1c2
|
add support for setting global energy for fix external to python module
|
2021-07-16 17:43:44 -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 |
|
|
|
1dc25b0e10
|
rename USER-OMP to OPENMP
|
2021-06-29 17:48:22 -04:00 |
|
|
|
2e6a0112d3
|
update URLs in some more files
|
2021-05-24 16:19:37 -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 |
|
|
|
432ccffb3e
|
find manybody potentials
|
2021-04-03 10:23:31 -04:00 |
|
|
|
487c55edf0
|
simplify and apply clang-format
|
2021-03-24 11:24:55 -04:00 |
|
|
|
47b305b558
|
with the new llvm based intel compiler getrusage.mu_maxrss is zero
|
2021-03-15 00:07:57 -04:00 |
|
|
|
5f3649ed95
|
correctly process strings with DOS-style CR-LF in lammps_commands_string()
|
2021-03-13 15:48:22 -05:00 |
|
|
|
1f109b0db2
|
update unittest for lammps_config_has_mpi() change
|
2021-02-17 15:50:45 -05:00 |
|
