436c7615e0
set metal units and add option to do verbose execution to EIM potential tester
2020-06-16 06:37:09 -04:00
b5a809413e
set units for potential file reader tests. allow verbose execution.
2020-06-16 06:19:31 -04:00
05319cae66
updates for using {fmt} and reordering of include statements exposing hidden includes
2020-06-15 16:55:38 -04:00
05d1924d62
update for using {fmt}
2020-06-15 16:48:20 -04:00
14c22a004a
Merge branch 'master' into use-clang-format-demo
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# Conflicts:
# unittest/force-styles/pair_style.cpp
# unittest/utils/test_utils.cpp
2020-06-15 16:14:13 -04:00
65ff6bb617
Require clang-format >= 8.0
2020-06-15 14:59:43 -04:00
c987dfb2c9
Merge pull request #2156 from akohlmey/collected-small-changes
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Collected changes for the next patch release
2020-06-15 14:40:27 -04:00
e840fa23f1
Add format-tests target
2020-06-15 11:21:43 -04:00
149571873f
avoid illegal read after delete
2020-06-14 19:35:09 -04:00
7d9e0076c7
update some test yaml files
2020-06-14 17:01:28 -04:00
0481184862
add utility function to get the units tag value from a potential file
2020-06-14 06:22:47 -04:00
8739067593
implement method to pass command line flags to test programs when run through ctest
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based on the suggestion at: https://stackoverflow.com/questions/28812533/how-to-pass-command-line-arguments-in-ctest-at-runtime
but customized for the force-style tests
2020-06-13 11:19:56 -04:00
0e708469b6
add unittest for ErrorStats class
2020-06-13 02:49:12 -04:00
d5d28bcbd2
use fmt::format() for error_stats output.
2020-06-13 02:11:21 -04:00
9c3d108bbc
enable aligning consecutive assignments
2020-06-13 02:05:13 -04:00
3db944decc
apply clang-format settings to the c++ sources in the unittest tree
2020-06-13 01:54:58 -04:00
4d62ea98cf
add clang-format configuration file for the unittest tree
2020-06-13 01:51:16 -04:00
22ed175632
Merge pull request #2151 from akohlmey/move-ubuf-to-lmptype
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Move definition(s) of union ubuf to lmptype.h
2020-06-12 05:51:41 -04:00
3c99471df8
add a few more unit tests for functions in utils
2020-06-12 01:29:42 -04:00
1e8ef99fa7
use compile time tests instead of runtime checks for skipping 64bit tests on 32bit integers
2020-06-11 19:17:17 -04:00
6cb5345cd0
Add optimized version of count_words for default whitespace chars
2020-06-11 13:37:22 -04:00
9945f73743
fix spelling in a few more files
2020-06-11 01:05:58 -04:00
81d937ee97
Performance optimization of Tokenizer
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Reduces string allocations and removes std::vector from Tokenizer
Most processing now happens on-demand.
2020-06-11 00:22:04 -04:00
c1f6c004ca
Add contains method to ValueTokenizer
2020-06-09 12:11:53 -04:00
448bccd138
tweak test epsilons so they pass with -DLAMMPS_BIGBIG
2020-06-07 22:20:46 -04:00
9291d2a9d7
Simplify count_words, add trim_and_count_words
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The original count_words function (before it was put into utils::) also trimmed
comments. For compatibility this behaviour was retained at first. However, due
to the name the trimming is not immediatly apparent and many times not
wanted.
Therefore, this commit replaces count_words with an implementation that
just does what it says. If a comment should be trimmed there is a
trim_comment function. For convenience, a trim_and_count_words function was
added and is now used where the old behaviour was needed.
2020-06-04 11:13:37 -04:00
18bb4bfdc2
Merge remote-tracking branch 'akohlmey/unit-test-updates' into refactor-table-reading
2020-06-02 18:24:23 -04:00
2fd3d21414
add tests for pair style table
2020-06-02 17:12:52 -04:00
60f17e7397
Add filesystem utils functions
2020-06-02 14:11:09 -04:00
5c01c5c4af
make internal name for test consistent with external name
2020-06-02 07:41:10 -04:00
b9cec30c2b
add test for exceptions with incompatible format
2020-06-01 22:18:45 -04:00
c6d04343e3
add tests for custom large integer type conversions
2020-06-01 19:09:27 -04:00
644ef3da4c
add LAMMPS copyright header
2020-06-01 19:08:59 -04:00
005fe9db8b
add initial unit test for {fmt} testing only conversions frequently used by LAMMPS
2020-06-01 17:50:00 -04:00
886a950fd6
silence compiler warning in test programs
2020-06-01 17:49:05 -04:00
1ca236da7e
Merge pull request #2119 from akohlmey/more-test-files
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More unit test files
2020-06-01 10:21:23 -04:00
88cedc2784
add a bunch of tests for utils::strmatch()
2020-05-31 10:36:44 -04:00
4a21ad7b3d
expand tests for valid and invalid numbers
2020-05-31 10:14:09 -04:00
7ebad52727
add tests for a bunch of coulomb only pair styles
2020-05-31 09:26:54 -04:00
661b0ee8b2
cannot compare Pair::compute() vs. Pair::single for styles with coul/dsf or coul/wolf due to missing self energy
2020-05-31 09:25:50 -04:00
64b684eec3
add tests for a whole bunch of CHARMM pair styles
2020-05-31 08:34:25 -04:00
eb60b049fc
add endpoint gradients for two bond tables
2020-05-30 21:49:42 -04:00
91272e7654
output endpoint gradient for some angle tabulations
2020-05-30 21:36:47 -04:00
bb8f6e94d3
Merge pull request #2113 from rbberger/tokenizer
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Refactoring to reduce strtok usage
2020-05-30 21:13:12 -04:00
0f6e963058
add a whole bunch of angle style tests
2020-05-30 21:10:48 -04:00
69ba5ea9f0
use a smaller bond table
2020-05-30 21:05:03 -04:00
bd4d4bc015
update bond/angle yaml files for changed equilibrium keyword syntax
2020-05-30 17:51:29 -04:00
1042e16423
change format for equilibrium values and update writer and reader code, so it will become compatible with class2 angles/dihedrals/impropers
2020-05-30 17:50:38 -04:00
07163a710a
correct bond table coefficients to find the table file
2020-05-30 17:22:33 -04:00
e32409d32c
add tests for most bond styles except FENE type bonds
2020-05-30 10:44:40 -04:00
