cc0fc01d1c
Implemented extract_compute and started writing unit test for it
2022-09-23 16:23:51 -05:00
5f5397f61b
Added unit tests for x and v
2022-09-22 22:23:31 -05:00
ae4404201f
Forgot to add the unit test files to the commit....
2022-09-22 19:55:10 -05:00
aff5200ded
Implemented extract_atom, updated docs, added some unit tests
2022-09-22 19:16:15 -05:00
72573987fa
I wrote unit tests for all the Fortran interface commands in this pull request
2022-09-14 21:07:32 -05:00
7a97b25c8d
must link with -lgfortran when using flang
2022-09-12 17:02:06 -04:00
ed0af32fce
properly initialize Atom class member and avoid side effects during write data
2022-09-11 22:11:22 -04:00
34714dba29
improve error messages
2022-09-11 22:10:50 -04:00
e45fa36717
improve error messages
2022-09-10 19:47:28 -04:00
44e983f641
more dump tests
2022-09-10 04:54:48 -04:00
ab899861d5
apply clang-format
2022-09-10 03:21:28 -04:00
342892e85c
add missing dependency
2022-09-10 02:19:34 -04:00
b4410fa72a
Merge branch 'develop' into type-labels
2022-09-09 16:31:38 -04:00
d4bddd4295
Merge pull request #3440 from lammps/dump-step-post-minimize
...
Enforce dump snapshots on multiples of N steps in a run after minimize
2022-09-09 16:30:35 -04:00
935eea8219
test a variety of dump output frequency and starting timesteps and run lengths
2022-09-09 15:57:34 -04:00
7f93ca2d07
one more tweak
2022-09-09 00:52:52 -04:00
46efe447fa
tweak settings
2022-09-08 23:55:56 -04:00
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
