45c2419c84
fix bug exposed by extending the regex buffer
2022-09-08 23:25:02 -04:00
1fe8354c20
must not use fdotr to compute stress tensor for dielectric pair styles due to using a full neighbor list
2022-09-08 21:46:13 -04:00
d434031200
Merge branch 'develop' into dielectric-force-tests
2022-09-08 16:21:27 -04:00
f3acba28c7
make unit test Windows compatible.
2022-09-06 23:32:38 -04:00
3a0b49b5bf
Merge branch 'develop' into type-labels
2022-09-06 19:16:07 -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
1a5a509c1d
add typelabel support for Shake Bond Types section in molecule files
2022-09-05 10:28:00 -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
ca6222c12b
implement utils::is_type() convenience function
2022-09-03 23:18:44 -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
874588c74f
load/test pizza.py dump class only if NumPy is found
2022-09-01 21:00:55 -04:00
8d26cc96c8
also test colname default keyword/value pair
2022-09-01 21:00:17 -04:00
ced73080b8
more dump_modify tests
2022-09-01 04:03:11 -04:00
be53dda249
more dump_modify testing
2022-08-31 21:23:23 -04:00
bb225c4be6
add unit test for checking dump_modify every
2022-08-31 17:20:04 -04:00
d369c4eb15
fix bug from incorrect use of constexpr
2022-08-30 15:00:24 -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
53329f38ef
Merge branch 'collected-small-changes' into more-set-options
2022-08-27 17:32:49 -04:00
42ef22619a
add unit test for set and compute property/atom
2022-08-27 16:19:28 -04:00
5cd67eaa5c
avoid file access issues on windows
2022-08-27 13:25:02 -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
2a6bd1aa6b
update test reference data for change in coulomb energy computation
2022-08-26 05:37:27 -04:00
09165f5212
add tabulated test for lj/cut/coul/long/dielectric
2022-08-26 05:25:02 -04:00
f1edac4c72
must reduce cutoff to be < L/2 to get consistent newton on/off results
2022-08-26 05:25:02 -04:00
41e2f32924
cosmetic
2022-08-26 05:25:02 -04:00
3e0fa3bec9
add test for tabulated coulomb with dielectric
2022-08-26 05:25:02 -04:00
9b92f6bab7
update reference data
2022-08-26 05:25:02 -04:00
d97c9948cb
add force test inputs for DIELECTRIC package styles
2022-08-26 05:25:02 -04:00
60b00bfa8f
update unit tests for variable command
2022-08-25 05:48:07 -04:00
55feca9c0f
add minimal tests for dump class
2022-08-21 14:02:39 -04:00
057dff375c
add unit test for Pizza.py modules
2022-08-20 21:59:24 -04:00
