0481184862
add utility function to get the units tag value from a potential file
2020-06-14 06:22:47 -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
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
1452e6dfca
reduce displacements in single test for pair styles
2020-05-30 10:23:52 -04:00
1ec179e80a
add a few more test inputs
2020-05-29 23:47:15 -04:00
43171052d5
fix multiple bugs in pair style tester for Pair::single()
2020-05-29 23:46:37 -04:00
1375c154f9
Update pair eim
2020-05-29 14:58:04 -04:00
10b0d60709
Fix typo
2020-05-29 14:56:10 -04:00
99c0c1ace1
simplify parsing of equilibrium data
2020-05-29 08:22:34 -04:00
7d62fd5106
remove debug code
2020-05-29 08:22:23 -04:00
797ba373c4
simplify reading key/value pairs from string
2020-05-28 22:38:23 -04:00
08ee1cb4fa
add single test to angle_style, add support for equilibrium data
2020-05-28 22:38:07 -04:00
47e4da4903
add support for writing/reading equilibrium bond/angle data
2020-05-28 22:20:43 -04:00
6ed4103365
synchronize flow of control and formatting between pair_style, bond_style and angle_style
2020-05-28 21:11:38 -04:00
9fc6abb2ef
add tests for pair style polymorphic
2020-05-28 20:43:26 -04:00
5a4bbcc37a
Update pair vashishta
2020-05-28 16:17:15 -04:00
cadc374e0b
Update pair nb3b harmonic
2020-05-28 16:05:56 -04:00
e206647717
Update pair gw zbl
2020-05-28 15:56:36 -04:00
2632d30970
Update pair gw
2020-05-28 15:44:53 -04:00
f5d8417d96
Update pair tersoff zbl
2020-05-28 10:36:20 -04:00
