9f88867b37
update parsing of file and atomfile variable files
...
this allows to handle comments and empty lines everywhere for atomfile
and file variables and in a consistent manner since it used utils functions.
also error messages are improved and more specific.
2024-04-10 03:08:08 -04:00
4a13fe68e0
add tests for new library APIs
2024-01-24 04:47:59 -05:00
15a7b93361
relax epsilon to be compatible with most recent GCC compilers on Fedora 39
2023-12-16 17:40:31 -05:00
64573b7b32
add unit tests for new variable function
2023-11-22 19:47:51 -05:00
e59a665943
add tests for immediate variables
2023-11-17 03:00:16 -05:00
beea2a6ee1
Merge branch 'develop' into collected-small-fixes
2023-11-10 10:57:08 -05:00
46768d0ff3
Correctly build argv with nullptr at the end
2023-11-08 09:18:58 -07:00
6b4a190820
must skip quit command death test with MPICH version 4.1 and later due to using threads
2023-10-27 03:51:19 -04:00
ecb28e8e2e
Merge branch 'develop' into cmake-3.16
2023-08-04 04:26:30 -04:00
378ef4b23e
require CMake version 3.16
2023-06-30 22:59:41 -04:00
fc365d3d5f
Merge branch 'develop' into always-exceptions
2023-06-22 10:53:36 -04:00
f406aa1492
Merge pull request #3792 from evoyiatzis/master
...
Inclusion of bond & angle contributions to "compute stress/mop"
2023-06-07 06:09:58 -04:00
d85342cd6d
Update test_compute_global.cpp
2023-06-03 16:04:40 +03:00
4540427e2b
add unit tests for is_typelabel() variable function
2023-05-31 08:50:21 -04:00
458cce7699
Updating unit test for mop to reflect the contribution from bonds
2023-05-27 14:33:46 +03:00
0facd4cf66
support vector variable definitions with embedded blanks
2023-05-05 01:06:55 -04:00
366b64571d
add a few unit tests for static vector style variables
2023-05-04 20:44:46 -04:00
67b6a1de70
fixup broken unit tests
2023-05-04 20:09:57 -04:00
3f8cd4577c
update unit test
2023-05-02 16:20:29 -04:00
d2bb1b420d
simplify and cleanup
2023-05-02 11:49:13 -04:00
12135bac77
add unit tests for compute count/type
2023-05-02 10:22:37 -04:00
5f4a80d41f
remove obsolete unittest code specific to handling the case of lammps exceptions disabled
2023-04-16 12:34:47 -04:00
7d5d2b909f
Merge pull request #3698 from yafshar/set-command-type-label
...
use of type labels in set commands
2023-03-28 16:07:14 -04:00
5390b2b0aa
fix typo in test
2023-03-25 22:01:17 -04:00
23524c6655
use of type labels in set commands
2023-03-24 06:55:52 -07:00
1666f5f903
Merge branch 'develop' into refactor-compute-chunk
2023-03-23 18:34:00 -04:00
e317b0eb7e
update kim unit tests for recent changes, make variable for extended test an option
2023-03-20 07:11:47 -04:00
29e724b810
add unit test for compute dipole/tip4p/chunk
2023-03-18 11:14:32 -04:00
8f2c3cfda9
improve error messages for group command and more unit tests
2023-01-18 16:06:02 -05:00
babec093ca
Merge branch 'develop' into strip-style-suffix
2022-12-14 13:45:59 -05:00
07bb7b3195
fix up kim unit tests broken by recent changes
2022-12-09 19:56:45 -05:00
4adf3708d4
add strip_style_suffix utility function
2022-11-24 11:50:21 -05:00
2b9d5c6c9a
rename reset metacommands to use reset_atoms
2022-11-21 17:20:29 -05:00
1cb927294f
use group that is not "all"
2022-11-18 04:51:56 -05:00
22c2cf5c3e
update existing tests. add new tests for reset image_flags
2022-11-18 04:42:13 -05:00
d3d83b45cb
adjust floating point error thresholds
2022-10-31 22:46:45 -04:00
d96bfcdf06
Merge branch 'develop' into refactor-testing
2022-10-24 20:07:58 -04:00
248b7383c7
Merge remote-tracking branch 'github/develop' into collected-small-changes
...
# Conflicts:
# src/DIPOLE/pair_lj_cut_dipole_long.h
# src/OPENMP/fix_nvt_sllod_omp.h
# src/PHONON/fix_phonon.h
# src/SPIN/pair_spin_dipole_cut.h
# src/SPIN/pair_spin_dipole_long.h
# src/STUBS/mpi.h
# src/UEF/fix_nh_uef.h
# src/fix_nvt_sllod.h
# tools/coding_standard/homepage.py
2022-10-24 15:50:50 -04:00
3c4b0a0c04
expand homepage checker tool to check a few more folders and apply updates
2022-10-24 10:58:39 -04:00
874e1522e7
add test for compute reduce/chunk
2022-10-14 07:29:03 -04:00
2d236b07ce
need to skip tests if MOLECULE package is missing
2022-10-14 04:47:41 -04:00
93841b939e
add test for compute chunk/spread/atom and compute global/atom
2022-10-04 21:24:59 -04:00
aac61cbabb
test more /chunk computes
2022-10-01 18:01:17 -04:00
1eedec11df
Merge branch 'test-compute-chunk' into collected-small-changes
2022-10-01 15:05:59 -04:00
3980344b67
add tests for compute property/chunk angmom/chunk ,com/chunk, dipole/chunk
2022-10-01 15:05:33 -04:00
b9cc150f44
add unit test for chunks
2022-10-01 10:39:23 -04:00
2538929d76
update tests for recent changes and with more death tests.
2022-09-30 15:06:46 -04:00
08acd321f1
add more dedicated tests for format style variables
2022-09-30 09:58:05 -04:00
ed0af32fce
properly initialize Atom class member and avoid side effects during write data
2022-09-11 22:11:22 -04:00
ab899861d5
apply clang-format
2022-09-10 03:21:28 -04:00
