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
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
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# 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
9b76294d51
add tests for new variable function
2022-09-06 18:56:09 -04:00
3b6a06fcf5
small behavior tweaks for inputs without labelmap, add warnings about type offsets
2022-09-06 18:18:44 -04:00
4f3f2412fb
replace Input::readtype() with utils::expand_type()
2022-09-05 06:16:18 -04:00
75e897b2fe
new utility function "utils::expand_type" to convert type labels to numeric strings
2022-09-05 05:45:31 -04:00
53d82056ce
add molecule file tests with type labels
2022-09-04 21:09:43 -04:00
f956530f0d
add labelmap tests for bonds/angles/dihedrals/impropers
2022-09-04 17:51:06 -04:00
26e1b7c44d
add UTF-8 substitution and detection
2022-09-04 06:45:11 -04:00
ad8a931fe4
revise/refacor Type Label section parsing and Atoms section parsing
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- do not ignore numeric type in Type Label sections
- refuse invalid numeric types that will overflow arrays
- check for duplicate numeric type entries or non-unique labels
- better error messages
- use Tokenizer class instead of sscanf()
2022-09-04 01:01:36 -04:00
389c87ab7e
apply utils::is_type() to labelmap command
2022-09-03 23:26:56 -04:00
81b0cec887
improve death tests
2022-09-03 20:26:38 -04:00
bb45137b1a
small tweaks to support type labels with single and double quotes. add tests
2022-09-03 19:04:24 -04:00
d43051d07c
allow '#' character in type labels. support also when reading Atoms section
2022-09-03 16:48:39 -04:00
8d9adeef16
clarify comments
2022-09-03 14:13:38 -04:00
fa1584cc17
add "labelmap clear" command, update docs
2022-09-03 12:38:07 -04:00
849b41f67a
more basic tests
2022-09-03 11:47:16 -04:00
e43a8ac8c3
add basic unit tests for labelmap command
2022-09-03 11:14:01 -04:00
b0b62fe1ac
fix death test
2022-08-30 12:32:22 -04:00
70a157f371
add test for EFF package properties
2022-08-30 11:41:52 -04:00
