47b7653d4d
Merge pull request #2653 from rbberger/code_coverage
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Add tests to increase code coverage
2021-03-24 20:57:46 -04:00
3c41c12dbc
Add testcase for python/move
2021-03-24 18:58:46 -04:00
4fa5ce2dbc
Remove unnecessary import
2021-03-24 18:11:31 -04:00
d04d326413
more tests for expressions and vector style variables
2021-03-24 18:02:30 -04:00
55b0e33200
fix typo
2021-03-24 18:01:48 -04:00
b0bc0b9a2f
Use time.strptime instead of datetime.strptime
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Embedding the Python interpreter multiple times in the same process can
cause this issue due to import caching. https://bugs.python.org/issue27400
This seems to be avoidable by using the time module instead.
2021-03-24 17:54:13 -04:00
81e8676c7e
Prepare python/move unittest
2021-03-24 17:15:07 -04:00
aab51fe70e
more coverage of utility functions in Variable class
2021-03-24 16:47:56 -04:00
157698543f
add tests for "next" command
2021-03-24 16:47:08 -04:00
45191e9f7c
Refactor and add fix python/invoke tests
2021-03-24 16:33:39 -04:00
b15502ddc8
Add utils::split_lines
2021-03-24 15:53:00 -04:00
1c9c46d2c1
Add tests to cover python command
2021-03-24 15:42:38 -04:00
407212153f
create more variables of different styles
2021-03-24 15:14:58 -04:00
cc54f553e0
complete tests for if command booleans
2021-03-24 14:35:48 -04:00
9d3e37b102
Add more python variable tests
2021-03-24 12:43:47 -04:00
51946205ce
add YAML files for MLIAP nn and quadratic snap model input
2021-03-24 12:26:07 -04:00
487c55edf0
simplify and apply clang-format
2021-03-24 11:24:55 -04:00
8790ecc141
Refactor existing tests
2021-03-24 11:18:21 -04:00
b6a030532d
add tests for boolean evaluation in "if" command
2021-03-24 10:33:00 -04:00
67f1f12c20
more tests for expressions
2021-03-23 21:42:45 -04:00
85d1257222
move redundant enumerator to Variable class definition in variable.h
2021-03-23 21:41:50 -04:00
23c8d8ccfb
Use HasSubstr since output order is dependent on buffering
2021-03-23 20:13:39 -04:00
359a369573
Ensure that global Py_UnbufferedStdioFlag is set when PYTHONUNBUFFERED=1
2021-03-23 19:57:45 -04:00
6b24006d43
Use Info::has_package to check for PYTHON support
2021-03-23 19:56:18 -04:00
180e816886
Simplify PythonPackage tests
2021-03-23 19:55:08 -04:00
4f46ee30a2
avoid crash when functions expecting an argument are used without
2021-03-23 18:13:01 -04:00
346c36e227
replace redundant functions to handle constants with (unordered) map
2021-03-23 17:48:47 -04:00
1efd72eb58
a couple more expressions and functions
2021-03-23 16:55:05 -04:00
1ebb600829
add tests for expressions and functions
2021-03-23 16:47:40 -04:00
014f9ad527
simplify Variable::parse_args() by using Tokenizer class
2021-03-23 16:47:04 -04:00
16c08516a7
test definition of more different variable styles
2021-03-23 16:14:40 -04:00
08d4fec142
add framework for testing the variable command
2021-03-23 14:38:54 -04:00
73b9f22681
Merge pull request #2675 from jrgissing/bond/react-tweak-recent-updates
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Bond/react: tweak recent updates
2021-03-23 13:51:48 -04:00
b7296b6d0b
consolidate documentation for dihedral styles table and table/cut into one file
2021-03-23 13:49:37 -04:00
403a7a6f84
Merge pull request #2677 from stanmoore1/kk_snap_opt
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Optimizations to Kokkos SNAP
2021-03-23 13:32:02 -04:00
875327117b
add unit test for dihedral styles table and table/cut
2021-03-23 08:07:35 -04:00
4b076e01be
silence compiler warning
2021-03-22 21:36:33 -04:00
ca1496e028
simplify
2021-03-22 21:36:25 -04:00
56121a524c
correct equilibrium angle computation for angle style cosine/periodic if b < 0
2021-03-22 16:26:50 -04:00
58744f0a49
correct expression for K
2021-03-22 15:32:24 -04:00
aabfe40ad3
add missing 1/n**2 term to pair style cosine/periodic energy function
2021-03-22 15:10:45 -04:00
e8c8ceaf81
correct attribution of angle style cosine/squared with DREIDING
2021-03-22 11:28:22 -04:00
e2591a90cf
Merge branch 'master' of https://github.com/lammps/lammps into kk_snap_opt
2021-03-22 11:24:46 -04:00
b8f6063578
correct documentation of angle style cosine/periodic
2021-03-22 10:47:49 -04:00
2bab4808b6
Improve memory coalescing in Kokkos snap force computation, pointed out by @weinbe2
2021-03-22 08:28:43 -06:00
b3f465babe
decrease foward_comm nsize
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due to new placement of probability evaluation
2021-03-20 16:34:55 -04:00
012cdf3763
performance improvement bugfix
2021-03-20 16:20:57 -04:00
c4e1255f3e
Merge pull request #2674 from rbberger/small_changes
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Small code changes
2021-03-19 20:05:41 -04:00
dbe41778fa
Merge branch 'small_changes' of github.com:rbberger/lammps into small_changes
2021-03-19 18:51:44 -04:00
06ee5be2ce
Fix unhandled cases in docs LAMMPS syntax highlighting
2021-03-19 18:51:21 -04:00
