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
f9352e6ad7
update unit test for groups
2022-08-11 03:56:29 -04:00
4ac74a4153
add is_os() special function to the variable command
2022-08-06 21:44:03 -04:00
533a56404a
add more unit tests for boolean expressions
2022-06-29 16:45:28 -04:00
793069d8eb
update and expand unit tests for if() command boolean evaluation
2022-06-29 12:24:43 -04:00
d487ab10e2
doc page and unittest tweaks
2022-05-17 12:00:40 -06:00
c0e5a03989
update tests for delete_atoms
2022-05-15 01:56:59 -04:00
2aa1c6975f
fix typo
2022-05-04 19:09:19 -04:00
e897ab7611
improve error messages
2022-05-04 16:25:12 -04:00
ba3aa8fab5
remove NULL option for reset_timestep
2022-05-04 16:21:06 -04:00
81bb4bfc23
Merge branch 'collected-small-changes' into add_set_time
2022-05-04 15:49:14 -04:00
059c84bf41
Merge branch 'develop' into add_set_time
2022-05-04 15:47:28 -04:00
eec86c8038
Merge branch 'develop' into collected-small-changes
2022-05-04 15:45:38 -04:00
f8742d599b
merge set_time command into reset_timestep
2022-05-04 13:24:52 -04:00
0bedff1ce0
implement set_time command
2022-05-03 13:15:52 -04:00
257a070666
add test for ellipsoid, check for special case of ellipsoid/prism
2022-05-03 11:02:01 -04:00
bd5858019e
add minimal unit test for Region class
2022-05-02 17:06:28 -04:00
