jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity
21,155 Commits 9 Branches 198 Tags 1.1 GiB
Commit Graph

83 Commits

Author SHA1 Message Date
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
Axel Kohlmeyer 78ad33eb2e
USER-INTEL tweaks for REBO family. will have to file bug reports at some point. 2020-05-27 16:37:05 -04:00
Axel Kohlmeyer a1216c4fb2
remove unused variable definition 2020-05-27 13:35:17 -04:00
Axel Kohlmeyer 9142d4893d
make sure we compile and link against mpi_stubs when BUILD_MPI is disabled 2020-05-27 13:35:07 -04:00
Richard Berger 507064d45d
Add Tersoff potential file read test 2020-05-27 13:13:50 -04:00
Richard Berger 6d339c8b03
Add unit tests for PotentialFileReader 2020-05-27 13:02:39 -04:00
Richard Berger caa43c7ed6
Merge remote-tracking branch 'akohlmey/more-pair-style-tests' into tokenizer 2020-05-27 12:59:32 -04:00
Axel Kohlmeyer bb57e90a27
add test for tabulated manybody styles 2020-05-27 12:31:19 -04:00
Axel Kohlmeyer efbf9807d1
tests for MANYBODY almost complete 2020-05-27 10:59:12 -04:00
Richard Berger 3415ccd60d
Merge branch 'more-pair-style-tests' into tokenizer 2020-05-27 09:37:22 -04:00
Axel Kohlmeyer b5b66d0e78
tweak bop test to run faster 2020-05-27 08:50:20 -04:00