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
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
...
- 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
58fcf26581
add first tests for compute property/atom
2022-08-29 23:32:41 -04:00
74bbbb9e17
rename "set spin" to "set spin/atom" and "set spin/random" to "set spin/atom/random"
...
this also adds unit tests and improves error checking and messages
2022-08-28 19:24:32 -04:00
bb6ea422b7
avoid global namespace import in header, more consistency
2022-08-28 17:22:26 -04:00
634496b509
consistent naming and style
2022-08-28 17:06:38 -04:00
42ef22619a
add unit test for set and compute property/atom
2022-08-27 16:19:28 -04:00
69b32aef13
Merge remote-tracking branch 'github/develop' into collected-small-changes
2022-08-27 10:12:58 -04:00
b31b20f336
print error if extract_setting() uses unknown setting string.
2022-08-27 07:02:19 -04:00
60b00bfa8f
update unit tests for variable command
2022-08-25 05:48:07 -04:00
414b0b1475
update unit tests
2022-08-18 10:52:25 -04:00
5ff56753da
update unit tests for changed error messages
2022-08-17 23:56:22 -04:00
92c9614429
Merge branch 'develop' into refactor-find-xxx
...
# Conflicts:
# src/atom.h
# src/compute_centroid_stress_atom.cpp
2022-08-17 15:48:26 -04:00
559ced9869
updated error messages and test for region.cpp
2022-08-16 16:52:19 -04:00
bec86f3f04
added some death tests and more readable code for some error messages
2022-08-15 16:16:48 -04:00
29998775f0
Added a test for region clyinder with an open face
2022-08-14 22:48:42 -04:00
