d301ff9961
Added set_variable and a test for it
2022-09-30 18:31:18 -05:00
756d24ff9e
Implemented vector-style variables in C, Python, and Fortran APIs; unit test and more for Fortran/extract_variable
2022-09-30 16:02:26 -05:00
8ee17edcab
Implemented more unit tests; stuck on atomfile
2022-09-29 23:39:39 -05:00
a7071fea78
Wrote docs for extract_fix,extract_variable; fixed python so it knows about string variables; doc typo fixes; part of extract_variable unit test
2022-09-29 19:28:15 -05:00
1d4297e2dd
Implemented extract_fix, extract_variable, flush_buffers; unit test for extract_fix
2022-09-28 22:09:26 -05:00
6109090d40
Merge branch 'lammps:develop' into fortran-further-tinkering
2022-09-27 20:02:06 -05:00
2072e08624
added get_last_error_message; still working on its unit test
2022-09-26 21:56:03 -05:00
be98b5a168
Merge pull request #3458 from Boogie3D/mliappy_unified
...
MLIAP Unified Interface
2022-09-26 20:33:17 -04:00
1072a5bda2
Added unit test for has_error
2022-09-26 09:21:41 -05:00
28d84b4fcb
Missed wrap_extract_compute.cpp in prior commit
2022-09-26 08:57:32 -05:00
bada1fb348
Finished extract_compute and its unit tests and documentation
2022-09-25 23:54:18 -05:00
7b7237bdaf
try to suppress creating __pycache__ folders in the python source dirs
2022-09-24 22:27:22 -04:00
19a0747aeb
add unit test for MLIAP unified
2022-09-24 22:15:29 -04:00
26e269aacd
continued ork on extract_compute unit tests
2022-09-24 12:04:27 -05:00
69627eee8d
Merged with fortran-tinkering
2022-09-23 22:11:24 -05:00
a94cfe175b
add c/python unit tests for lammps_error()
2022-09-23 18:59:29 -04:00
cc0fc01d1c
Implemented extract_compute and started writing unit test for it
2022-09-23 16:23:51 -05:00
0f2a7d3f33
Merge branch 'develop' into fortran-tinkering
2022-09-23 12:41:39 -04:00
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
72fab8d5f5
must depend on libflammps so that there is no race condition
2022-09-18 16:35:28 -04:00
72573987fa
I wrote unit tests for all the Fortran interface commands in this pull request
2022-09-14 21:07:32 -05:00
56304fe939
move check for Fortran Compiler validity
2022-09-13 11:24:20 -04:00
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
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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
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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
