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93 Commits

Author SHA1 Message Date
Richard Berger 9291d2a9d7
Simplify count_words, add trim_and_count_words 
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
Richard Berger 18bb4bfdc2
Merge remote-tracking branch 'akohlmey/unit-test-updates' into refactor-table-reading 2020-06-02 18:24:23 -04:00
Axel Kohlmeyer 2fd3d21414
add tests for pair style table 2020-06-02 17:12:52 -04:00
Richard Berger 60f17e7397
Add filesystem utils functions 2020-06-02 14:11:09 -04:00
Axel Kohlmeyer 5c01c5c4af
make internal name for test consistent with external name 2020-06-02 07:41:10 -04:00
Axel Kohlmeyer b9cec30c2b
add test for exceptions with incompatible format 2020-06-01 22:18:45 -04:00
Axel Kohlmeyer c6d04343e3
add tests for custom large integer type conversions 2020-06-01 19:09:27 -04:00
Axel Kohlmeyer 644ef3da4c
add LAMMPS copyright header 2020-06-01 19:08:59 -04:00
Axel Kohlmeyer 005fe9db8b
add initial unit test for {fmt} testing only conversions frequently used by LAMMPS 2020-06-01 17:50:00 -04:00
Axel Kohlmeyer 886a950fd6
silence compiler warning in test programs 2020-06-01 17:49:05 -04:00
Axel Kohlmeyer 1ca236da7e
Merge pull request #2119 from akohlmey/more-test-files 
More unit test files
 2020-06-01 10:21:23 -04:00
Axel Kohlmeyer 88cedc2784
add a bunch of tests for utils::strmatch() 2020-05-31 10:36:44 -04:00
Axel Kohlmeyer 4a21ad7b3d
expand tests for valid and invalid numbers 2020-05-31 10:14:09 -04:00
Axel Kohlmeyer 7ebad52727
add tests for a bunch of coulomb only pair styles 2020-05-31 09:26:54 -04:00
Axel Kohlmeyer 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
Axel Kohlmeyer 64b684eec3
add tests for a whole bunch of CHARMM pair styles 2020-05-31 08:34:25 -04:00
Axel Kohlmeyer eb60b049fc
add endpoint gradients for two bond tables 2020-05-30 21:49:42 -04:00
Axel Kohlmeyer 91272e7654
output endpoint gradient for some angle tabulations 2020-05-30 21:36:47 -04:00
Axel Kohlmeyer bb8f6e94d3
Merge pull request #2113 from rbberger/tokenizer 
Refactoring to reduce strtok usage
 2020-05-30 21:13:12 -04:00
Axel Kohlmeyer 0f6e963058
add a whole bunch of angle style tests 2020-05-30 21:10:48 -04:00
Axel Kohlmeyer 69ba5ea9f0
use a smaller bond table 2020-05-30 21:05:03 -04:00
Axel Kohlmeyer bd4d4bc015
update bond/angle yaml files for changed equilibrium keyword syntax 2020-05-30 17:51:29 -04:00
Axel Kohlmeyer 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
Axel Kohlmeyer 07163a710a
correct bond table coefficients to find the table file 2020-05-30 17:22:33 -04:00
Axel Kohlmeyer e32409d32c
add tests for most bond styles except FENE type bonds 2020-05-30 10:44:40 -04:00
Axel Kohlmeyer 1452e6dfca
reduce displacements in single test for pair styles 2020-05-30 10:23:52 -04:00
Axel Kohlmeyer 1ec179e80a
add a few more test inputs 2020-05-29 23:47:15 -04:00
Axel Kohlmeyer 43171052d5
fix multiple bugs in pair style tester for Pair::single() 2020-05-29 23:46:37 -04:00
Richard Berger 1375c154f9
Update pair eim 2020-05-29 14:58:04 -04:00
Richard Berger 10b0d60709
Fix typo 2020-05-29 14:56:10 -04:00
Axel Kohlmeyer 99c0c1ace1
simplify parsing of equilibrium data 2020-05-29 08:22:34 -04:00
Axel Kohlmeyer 7d62fd5106
remove debug code 2020-05-29 08:22:23 -04:00
Axel Kohlmeyer 797ba373c4
simplify reading key/value pairs from string 2020-05-28 22:38:23 -04:00
Axel Kohlmeyer 08ee1cb4fa
add single test to angle_style, add support for equilibrium data 2020-05-28 22:38:07 -04:00
Axel Kohlmeyer 47e4da4903
add support for writing/reading equilibrium bond/angle data 2020-05-28 22:20:43 -04:00
Axel Kohlmeyer 6ed4103365
synchronize flow of control and formatting between pair_style, bond_style and angle_style 2020-05-28 21:11:38 -04:00
Axel Kohlmeyer 9fc6abb2ef
add tests for pair style polymorphic 2020-05-28 20:43:26 -04:00
Richard Berger 5a4bbcc37a
Update pair vashishta 2020-05-28 16:17:15 -04:00
Richard Berger cadc374e0b
Update pair nb3b harmonic 2020-05-28 16:05:56 -04:00
Richard Berger e206647717
Update pair gw zbl 2020-05-28 15:56:36 -04:00
Richard Berger 2632d30970
Update pair gw 2020-05-28 15:44:53 -04:00
Richard Berger f5d8417d96
Update pair tersoff zbl 2020-05-28 10:36:20 -04:00
Richard Berger c0324e55ad
Update pair tersoff mod c 2020-05-28 10:06:43 -04:00
Axel Kohlmeyer d3e160f3d0
tweak epsilon for gcc 10 2020-05-28 10:00:13 -04:00
Richard Berger 8329a5498b
Move NPARAMS_PER_LINE to parent classes 2020-05-28 09:48:34 -04:00
Richard Berger 2eaf710488
Hide stdout during tests 2020-05-28 08:01:54 -04:00
Richard Berger 2710a22574
Merge branch 'master' into tokenizer 2020-05-28 07:33:10 -04:00
Axel Kohlmeyer 51c632acd4
increase code coverage for pair_eam_cd.cpp 2020-05-28 06:25:35 -04:00
Axel Kohlmeyer e0ee0986fd
tweak pair style bop unit tests to increase code coverage 2020-05-28 06:20:22 -04:00
Axel Kohlmeyer 013756bfa7
add tests for AIREBO/REBO family of potentials 2020-05-27 16:37:36 -04:00