b76594e551
enforce only newton pair on with smatb pair styles. add unit tests
2022-04-27 18:08:05 -04:00
d8e98cb99d
make tests more complex and add vector variable expansion
2022-04-26 17:53:47 -04:00
64fff417c3
test more bound variants
2022-04-26 17:25:27 -04:00
7eb6c2652f
update advanced utils tests. include test for expand args
2022-04-26 16:16:44 -04:00
837f9040d8
add tests for advanced utility functions that require a LAMMPS instance
2022-04-26 09:30:34 -04:00
4691ff06b5
format
2022-04-26 09:30:10 -04:00
ba02d90bf1
add test for new errorurl() utility function
2022-04-26 09:29:57 -04:00
a649fa3a79
detect yaml file output by file name
2022-04-26 06:20:00 -04:00
7aaa71d22e
Merge remote-tracking branch 'lammps/develop' into electrode
2022-04-26 10:29:39 +02:00
69249e84e1
adjust epsilon
2022-04-23 07:35:00 -04:00
9f9a5ca76f
Merge branch 'develop' into region-lookup-refactor
2022-04-22 22:53:02 -04:00
9be8ef09a2
Merge pull request #3229 from lammps/fix-adapt-angle
...
Fix adapt angle
2022-04-22 22:44:18 -04:00
47564ab6bc
Merge branch 'develop' into region-lookup-refactor
2022-04-22 22:11:41 -04:00
c054edda6b
allow larger error margin for pressure computes
2022-04-22 13:22:01 -04:00
c0d0c84f7d
update unit test files to implementation changes
2022-04-22 12:16:28 -04:00
c62e2ad4d1
disable warnings with PGI/NVHPC compilers and import CMAKE_TUNE_FLAGS
2022-04-20 17:39:33 -04:00
df5b1a228d
tweak epsilon for macos/arm64
2022-04-19 21:57:43 -04:00
aa4787f604
complete region handling refactor
2022-04-16 00:17:39 -04:00
fcd3e76767
skip unsupported unit tests
2022-04-09 17:45:38 -04:00
c07b06c8d1
skip unsupported unit tests
2022-04-09 17:44:40 -04:00
19b42bc726
Merge branch 'develop' into electrode
2022-04-09 06:31:22 -04:00
f5add95083
fix syntax error
2022-04-07 06:08:54 -04:00
8a6e6fe523
make dump style yaml test dependent on it being available
2022-04-07 05:59:31 -04:00
3970942028
add test for yaml dump style
2022-04-07 02:44:17 -04:00
98b908387f
add unit test for yaml style thermo output and updated logfile class
2022-04-07 02:05:47 -04:00
e5a01026a7
add unit tests for fix move
2022-04-03 03:19:47 -04:00
3ba7b8c24c
add star_subst() utility function that replaces a '*' in a string with a number
2022-03-28 22:47:20 -04:00
51c41f09bf
recover unit tests for variables
2022-03-28 09:21:25 -04:00
4399559259
adjust epsilon for unit test on MacOS
2022-03-18 23:37:54 -04:00
ad5235a764
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
c80a182150
relax epsilon for MSVC++ test
2022-03-18 21:20:44 -04:00
4f3a9f9b63
Merge branch 'develop' into neigh-request-refactor
2022-03-18 19:23:51 -04:00
58030009da
new math constants: DEG2RAD and RAD2DEG
2022-03-17 19:44:34 -04:00
982a5719c4
correct mixed up force and energy in pair style harmonic/cut
2022-03-17 12:18:36 -04:00
9dfb099197
change platform::mkdir() to create entire path like "mkdir -p"
...
update the documentation of the shell command to current state
and specifically explain the difference between built-in and
external commands and correct where built in commands were described
as calling external commands.
2022-03-17 11:34:50 -04:00
25d8950f94
Merge branch 'develop' into neigh-request-refactor
2022-03-15 11:39:45 -04:00
06e7bd8144
follow KOKKOS' advice about CPU binding of threads
2022-03-10 01:18:15 -05:00
374917fb6f
tweak platform tests for CPU time to avoid bogus failures on windows
2022-03-07 21:42:02 -05:00
bbcffd4b5a
Merge pull request #3163 from akohlmey/test-compute
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Add unit tests for computes
2022-03-07 13:49:07 -05:00
87c96aeeb1
add tests for more compute styles
2022-03-05 10:07:54 -05:00
5c8f506edf
add unit test input
2022-03-04 16:04:04 -05:00
b94995cf5b
add some TALLY package compute. simplify some code with convenience functions
2022-03-04 06:24:37 -05:00
550d523c9e
add gyration
2022-03-04 04:41:43 -05:00
3bfb03bcb8
test compute com and compute dipole
2022-03-03 17:27:11 -05:00
e4d920d582
add minimal test for testing compute styles that compute global scalars
2022-03-03 17:11:01 -05:00
f3e14e7b00
Mark MolPairStyle:soft unstable
2022-02-17 12:58:30 -05:00
d95f0b3cd5
Adjust epsilon in force-style test
2022-02-16 17:43:16 -05:00
793d76c546
Adjust epsilon in force-style tests
2022-02-16 17:40:34 -05:00
55703f9027
update class instantiation unit test for kokkos to adapt to thread availability
2022-02-15 21:54:21 -05:00
e3222a4bd0
Merge pull request #3126 from Bibobu/EAM_alloy_python_script
...
Added Python version of Zhou04_create_v2.f in eam_database
2022-02-14 19:48:51 -05:00
