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558 Commits

Author SHA1 Message Date
Richard Berger 31bd76efa5
Merge remote-tracking branch 'origin/master' into zstd_support 2020-09-01 12:58:41 -04:00
Richard Berger 2effd2f707
Merge remote-tracking branch 'origin/master' into zstd_support 2020-08-31 15:38:56 -04:00
Richard Berger c5a2e50bf5
Add Zstd variants of dump local and xyz 2020-08-31 15:38:20 -04:00
Richard Berger 443a817152
Add tests for dump local/gz and xyz/gz 2020-08-31 14:54:10 -04:00
Richard Berger 99b83333c9
Add dump cfg/zstd 2020-08-31 14:20:52 -04:00
Richard Berger 5faca3aef0
Add tests for dump cfg/gz 2020-08-31 13:36:42 -04:00
Axel Kohlmeyer 7fca3b7a65
revert accidental change 2020-08-31 12:46:22 -04:00
Axel Kohlmeyer 0c7b9a7c63
update utils tester for API change in bound()/boundsbig() 2020-08-31 11:43:25 -04:00
Axel Kohlmeyer dd03c7232a
Merge remote-tracking branch 'github/master' into move-convenience-functions 2020-08-31 11:41:18 -04:00
Axel Kohlmeyer 5a22f4d7f2
support that LAMMPS_POTENTIALS is a real path variable with multiple entries, not just a single folder 2020-08-29 22:22:03 -04:00
Axel Kohlmeyer 7413dc783e
add tokenizer tests for splitting path environment variables 2020-08-29 22:07:22 -04:00
Axel Kohlmeyer 8601e608ca
add unit tests for utils::bounds() and utils::boundsbig() 2020-08-29 22:00:07 -04:00
Axel Kohlmeyer e44707d5e1
add unittest support for the fortran interface to LAMMPS 2020-08-28 20:56:52 -04:00
Axel Kohlmeyer 02ea7af1f7
let dummy tests pass 2020-08-28 18:49:39 -04:00
Axel Kohlmeyer 876c53a275
Merge pull request #2310 from lammps/library-refactor 
LAMMPS C library interface and python module refactor
 2020-08-28 18:40:16 -04:00
Richard Berger cb09844182
Add placeholders for future tests 2020-08-28 17:52:15 -04:00
Richard Berger 6bcc263b41
Ensure LAMMPS pointer is of type c_void_p 
Fixes segfaults caused by API change. The API change in
lammps_open and lammps_open_no_mpi makes them return the LAMMPS pointer
via their return value. However due to how ctypes operates, even
if restype is specified to be c_void_p, the function returns an integer.

Without the proper type of the pointer, calling functions without arglists would default
to using 32bit integers to pass an argument, which cuts away parts of the 64bit pointer.
Subsequently, resolving the truncated pointer in the library causes segfaults.

This commit fixes the root cause. But it also highlights the need of specifying
the arglists of all library functions.
 2020-08-28 14:21:03 -04:00
Richard Berger 167f12a4a4
Add python test for extract_compute of peratom vector 2020-08-28 13:53:36 -04:00
Axel Kohlmeyer b1cca2cf74
update reference data for molecular test with pair style beck 2020-08-27 19:00:20 -04:00
Richard Berger d7e2be1c81
Start Python interface tests for numpy extensions 2020-08-27 17:47:49 -04:00
Axel Kohlmeyer fa13e23f7a
add atomic test for gauss pair style 2020-08-27 17:41:25 -04:00
Axel Kohlmeyer fdb726629f
revert "fix" for pair style beck/gpu and correct beck and beck/omp instead 
we should consistently apply factor_lj for both, force and energy, or not
 2020-08-27 17:14:05 -04:00
Richard Berger 2f629db3d4
Refactor Zstd dump styles 2020-08-27 13:43:36 -04:00
Richard Berger ced78a72eb
Add dump custom/zstd and tests 2020-08-26 19:59:28 -04:00
Richard Berger e9fd8b3ec6
Migrate changes to dump custom/gz and add tests 2020-08-26 19:44:55 -04:00
Axel Kohlmeyer 55829752c9
Merge branch 'master' into library-refactor 2020-08-26 19:08:09 -04:00
Richard Berger 78a1b92503
Add dump atom zstd tests 2020-08-26 16:35:35 -04:00
Richard Berger 007a43a5b2
Add more atom/gz tests 2020-08-26 16:20:02 -04:00
Richard Berger 32aa35009b
Start tests for compressed dump styles 2020-08-26 16:04:19 -04:00
Axel Kohlmeyer 14b66d1f84
tweak test tolerance of reax/c tests for running on ubuntu 18.04 2020-08-25 12:15:19 -04:00
Axel Kohlmeyer 69cffb2d04
import test infrastructure for c, c++ and python library usage 2020-08-25 11:03:31 -04:00
Axel Kohlmeyer 47a44732e7
add test for fix restrain 2020-08-23 15:29:58 -04:00
Axel Kohlmeyer fb634658de
add tests for a few more force manipulation fixes 2020-08-23 07:01:38 -04:00
Axel Kohlmeyer c503bba008
add custom pair style tests for reax/c and edip/multi 2020-08-23 06:44:33 -04:00
Axel Kohlmeyer 0fb8f6e779
add test for pair style momb 2020-08-22 23:15:20 -04:00
Axel Kohlmeyer 66b17fd2ce
dispersion only tests for buckingham 2020-08-22 23:03:20 -04:00
Axel Kohlmeyer 3def826dbe
add more tests for variants using long-range dispersion pair styles 2020-08-22 22:55:15 -04:00
Axel Kohlmeyer c8f2634b44
add tests for tabulated msm coulomb 2020-08-22 22:08:08 -04:00
Axel Kohlmeyer e78100bdba
add (partial) tests for pair styles dpd and dpd/tstat 2020-08-22 22:00:13 -04:00
Axel Kohlmeyer 19c1fa8c94
need to re-initialize lattice variable after new lattice command 2020-08-21 01:01:12 -04:00
Axel Kohlmeyer 4c46119a48
Merge pull request #2280 from lammps/gridcomm-tiled 
Support for tiled decompositions in PPPM
 2020-08-21 00:16:20 -04:00
Axel Kohlmeyer 42018d3b35
add dispersion only kspace style tests 2020-08-20 23:42:23 -04:00
Axel Kohlmeyer a742db2369
add a couple of kspace tests using tiled communication 2020-08-20 18:08:10 -04:00
Axel Kohlmeyer cd7ba1d007
Merge branch 'master' into more-fix-tests 2020-08-20 16:41:29 -04:00
Axel Kohlmeyer f0335fabb1
Merge pull request #2295 from akohlmey/add-fix-momentum-chunk 
Add fix momentum/chunk
 2020-08-20 16:40:51 -04:00
Axel Kohlmeyer 5306b39251
add tests for a few more wall fixes 2020-08-20 15:42:00 -04:00
Axel Kohlmeyer 56d00e115d
add more tests for fixes 2020-08-20 15:32:47 -04:00
Axel Kohlmeyer ba00626764
more force adding fix tests 2020-08-20 10:59:39 -04:00
Axel Kohlmeyer e72ea35c40
add tests for a bunch of rigid fixes 2020-08-20 10:10:25 -04:00
Axel Kohlmeyer ca7fa2aeef
make names of fix-timestep inputs consistent with the rest 2020-08-20 09:25:40 -04:00
Axel Kohlmeyer 20c24b1f3b
add tests for momentum fixes and nve/limit 2020-08-19 15:08:46 -04:00
Axel Kohlmeyer b1fbee9bd0
skip testing fix nve/limit for r-RESPA as it is not compatible by design 2020-08-19 15:08:32 -04:00
Axel Kohlmeyer e9de1c1a9a
Merge pull request #2293 from akohlmey/collected-small-changes 
Collected small changes and fixes
 2020-08-19 11:11:43 -04:00
Axel Kohlmeyer 1413e61553
tweak test presision so it passes with more compilers 2020-08-19 00:59:50 -04:00
Axel Kohlmeyer 7e4e756b23
remove dead code 2020-08-18 22:46:34 -04:00
Richard Berger c7f8a6d154
Add format line test to dump atom 2020-08-18 13:15:28 -04:00
Richard Berger 216a016a08
Add simple tests for dump cfg 2020-08-18 12:37:16 -04:00
Richard Berger 9c769fe90e
Complete refactor of dump custom tests 2020-08-18 11:53:10 -04:00
Richard Berger d6ea2e9e9b
More refactoring 2020-08-17 17:56:33 -04:00
Richard Berger e75ba02701
Merge remote-tracking branch 'origin/master' into refactor-reading 2020-08-17 17:36:01 -04:00
Richard Berger 365d8f57f1
Refactor dump atom tests 2020-08-14 15:41:24 -04:00
Richard Berger 1b60f876e0
Some refactoring of tests 2020-08-13 18:04:34 -04:00
Richard Berger dbcf66cf97
Increase coverage of dump custom 2020-08-13 17:41:06 -04:00
Richard Berger 2ba4778640
Add missing cleanup 2020-08-13 17:39:57 -04:00
Richard Berger fbcc97586f
Update binary format of dump custom 2020-08-13 14:45:22 -04:00
Richard Berger 71ec14087d
Reduce code duplication in tests 2020-08-13 13:00:37 -04:00
Richard Berger 1fb7ba9e4b
Add tests for dump_custom 2020-08-13 12:35:47 -04:00
Richard Berger 27e8ee7bd8
Fix typo 2020-08-13 12:34:16 -04:00
Richard Berger 87a356a211
Add write_dump tests for dump atom 2020-08-13 12:04:54 -04:00
Richard Berger f9697bd9f5
Add optional TIME to binary dump atom format 2020-08-13 11:48:29 -04:00
Axel Kohlmeyer 6d725c9b1c
Merge pull request #2287 from akohlmey/lattice-region-tester 
Add unittest tool for lattice and region (/w create_box/create_atoms)
 2020-08-13 11:47:08 -04:00
Richard Berger 836ba01d51
Rename test_dump.cpp to test_dump_atom.cpp 2020-08-13 11:14:30 -04:00
Richard Berger 7b0bfed01d
Add failure tests to dump atom 2020-08-13 11:01:16 -04:00
Richard Berger 6d825dcb6b
Add UNITS information to dump atom binary format 2020-08-13 10:49:03 -04:00
Richard Berger b27d63059c
Add tests for units in dump atom 2020-08-13 10:22:46 -04:00
Axel Kohlmeyer ba793f2e56
add region tests and a few more death tests for lattice commands 2020-08-12 22:16:50 -04:00
Axel Kohlmeyer 6eb6ab308b
more tests for lattice command failures 2020-08-12 22:16:50 -04:00
Axel Kohlmeyer f8c7c13168
complete lattice testers and start with regions+lattice+create_atoms 2020-08-12 22:16:50 -04:00
Axel Kohlmeyer 1cd2dfee3f
add more lattices 2020-08-12 22:16:50 -04:00
Axel Kohlmeyer 7e558e4628
add tester tool for lattice and region commands 2020-08-12 22:16:49 -04:00
Axel Kohlmeyer 5050538d59
add tests for addforce and aveforce fixes 2020-08-11 21:00:16 -04:00
Axel Kohlmeyer 4cfc920d65
remove unused variable 2020-08-11 19:58:51 -04:00
Richard Berger 3dda6b5752
Increase test coverage of dump atom 2020-08-11 19:00:32 -04:00
Richard Berger ef13372d13
Remove debug message 2020-08-11 18:32:58 -04:00
Richard Berger 873b8b0104
Add dump atom tests with image=yes 2020-08-11 18:12:53 -04:00
Richard Berger b08751d65a
Add triclinic tests for dump atom 2020-08-11 16:17:36 -04:00
Axel Kohlmeyer 51a7038dbf
Merge branch 'master' into fix-tester 2020-08-11 16:14:27 -04:00
Axel Kohlmeyer 11af732aab
tweak precision for edip test 2020-08-11 15:43:03 -04:00
Richard Berger e3a1fd7c02
Add tests for dumps 2020-08-11 12:55:39 -04:00
Axel Kohlmeyer 65d9eef707
add test for pair style extep 2020-08-11 09:57:32 -04:00
Axel Kohlmeyer 6b84cd1c48
add test for pair style morse/smooth/linear 2020-08-11 09:57:23 -04:00
Axel Kohlmeyer 5c0ec78cd2
add test for pair style e3b 2020-08-11 08:57:40 -04:00
Axel Kohlmeyer 172435b662
add tests for lj/expand/coul/long 2020-08-11 08:38:42 -04:00
abhishandy 5ee4346700 fixed test for tip4p_long_soft, and mentioned the required coefficients for coul/*/soft sub-styles 2020-08-10 17:16:07 -04:00
Axel Kohlmeyer b9ce53e096
update tests for r-RESPA testing of fixes 2020-08-10 17:03:19 -04:00
Axel Kohlmeyer 70f37d6613
update for handling r-RESPA properly 2020-08-10 17:02:56 -04:00
abhishandy 33c97618be using hybrid/overaly to add soft repulsion to purely coulombic pair-styles 2020-08-10 16:52:32 -04:00
abhishandy a83147ce20 fixed bug in respa neighbor list 2020-08-10 16:01:28 -04:00
Axel Kohlmeyer 3993f53946
must skip DeathTests if no data file loaded 2020-08-10 15:46:28 -04:00
Richard Berger e2b113b5e1
Merge branch 'master' into refactor-reading 2020-08-10 12:25:16 -04:00
Axel Kohlmeyer b92eda8ab8
enable testing with r-RESPA for real 2020-08-09 17:36:15 -04:00
Axel Kohlmeyer c3903efb46
add test for berendsen barostat 2020-08-09 16:45:21 -04:00
Axel Kohlmeyer 4b7356f5af
add support for testing virial contributions from fixes (as an option) 2020-08-09 16:39:31 -04:00
Axel Kohlmeyer e51bec10a8
one more test variant for fix setforce 2020-08-09 15:18:28 -04:00
Axel Kohlmeyer 4708cd7e1f
always call MPI_Finalize() before exiting tester program 2020-08-09 15:17:53 -04:00
Axel Kohlmeyer f1da2b2f5f
add tests for fix/csvr and fix/csld 2020-08-09 14:56:43 -04:00
Axel Kohlmeyer 6e9bf8709e
add tests for fix rattle 2020-08-09 13:58:10 -04:00
Axel Kohlmeyer cabb166041
add tests for fix shake 2020-08-09 07:40:24 -04:00
Axel Kohlmeyer a4eea29d90
add fix setforce test with variables 2020-08-09 07:32:46 -04:00
Axel Kohlmeyer a6cc775241
add example for wall fix 2020-08-09 07:25:27 -04:00
Axel Kohlmeyer 1989279442
no need to list all dependencies. if atom style full is available, the rest is, too. 2020-08-09 07:25:15 -04:00
Axel Kohlmeyer 2053776118
increase code coverage 2020-08-09 07:13:26 -04:00
Axel Kohlmeyer d7c1162e9d
make plain and omp test consistent 2020-08-09 07:12:56 -04:00
Axel Kohlmeyer a27a03bc1a
now also test for global scalars and vectors and t_target for thermostats 2020-08-09 01:48:12 -04:00
Axel Kohlmeyer b1e9b6d3fc
set variable for checking thermostat target temperature 2020-08-09 01:33:37 -04:00
Axel Kohlmeyer 88f89c8f14
correctly read entire vector 2020-08-09 01:27:56 -04:00
Axel Kohlmeyer e94d1c5537
add function to query whether ErrorStats class has data 2020-08-09 01:01:35 -04:00
Axel Kohlmeyer 2edad432ce
add support for storing a global scalar and global vector 2020-08-09 00:03:43 -04:00
Axel Kohlmeyer 4b5bc8f63b
some more fix tests 2020-08-08 23:14:16 -04:00
Axel Kohlmeyer 6276e72509
also check fix styles. properly detect upper case. 2020-08-08 23:13:57 -04:00
Axel Kohlmeyer 511944d9bd
add a first set of tests for timestepping fixes 2020-08-08 22:54:58 -04:00
Axel Kohlmeyer faac18ffd2
add tester tool for timestep related fixes: integrators, thermostats, force manipulations, constraints 2020-08-08 22:54:17 -04:00
Axel Kohlmeyer 0ce43efc34
reorder folders, so that the fast tests are run first 2020-08-08 22:52:41 -04:00
abhishandy 6cea5a9aef added missing restart_settings() in morse/soft 2020-08-08 17:11:25 -04:00
abhishandy 9bbd6099af unit tests for /soft pair styles 2020-08-08 16:30:27 -04:00
Axel Kohlmeyer f69dd734b2
update format 2020-08-08 14:48:11 -04:00
Axel Kohlmeyer 54b933164f
tweak epsilon 2020-08-07 18:34:39 -04:00
Axel Kohlmeyer 7aae5ba5d1
set molecule ids for testing interlayer potentials 2020-08-07 18:34:25 -04:00
Axel Kohlmeyer 9f469623c0
add test for lj/smooth/linear and gaus/cut 2020-08-07 18:13:58 -04:00
Axel Kohlmeyer e169a5c785
add tests for pair style coul/streitz 2020-08-07 18:06:57 -04:00
Axel Kohlmeyer c5cd108113
add tests for coul/shield, coul/slater/cut and coul/slater/long 2020-08-07 16:59:21 -04:00
Axel Kohlmeyer 7d26fbc6e2
add test for pair style coul/diel 2020-08-07 16:51:23 -04:00
Axel Kohlmeyer 0537cc721e
add test for pair style edip/multi 2020-08-07 16:32:53 -04:00
Axel Kohlmeyer ec0c3d60a8
add test for pair style edip 2020-08-07 16:30:12 -04:00
Axel Kohlmeyer 8e0dccee2c
add test for pair style meam/sw/spline 2020-08-07 16:08:28 -04:00
Axel Kohlmeyer 51decfcf85
add test for pair style meam/spline 2020-08-07 14:53:11 -04:00
Axel Kohlmeyer 1c33bff557
add test for pair style yukawa/colloid 2020-08-07 12:04:23 -04:00
Axel Kohlmeyer efa8b3486f
update colloid test template so it can handle different atom styles 2020-08-07 12:04:06 -04:00
Axel Kohlmeyer 15e969ca5b
add triclinic support to ewald/omp 2020-08-07 11:11:52 -04:00
Axel Kohlmeyer 094f52c378
make space style msm an explicit dependency 2020-08-07 00:07:36 -04:00
Axel Kohlmeyer 7d9f6b0dc5
add tests for pair styles from USER-SDK 2020-08-07 00:07:18 -04:00
Axel Kohlmeyer a42365bf90
add support enforce writing a data file with pair ij as required by sdk styles 2020-08-07 00:05:34 -04:00
Axel Kohlmeyer c6d5715ea1
add tests for meam/c 2020-08-06 23:12:16 -04:00
Axel Kohlmeyer 522a76694f
test pppm with triclinic cell 2020-08-06 21:52:37 -04:00
Axel Kohlmeyer b91419397d
update (some) kspace tests to run faster 2020-08-06 21:49:03 -04:00
Axel Kohlmeyer cd31006006
add test for pair style python 2020-08-06 17:53:11 -04:00
Axel Kohlmeyer ec0b3ae8d2
add test for pair style tip4p/cut 2020-08-06 16:54:39 -04:00
Axel Kohlmeyer e1219399b4
add tests for buck/long/coul/long 2020-08-06 16:26:37 -04:00
Axel Kohlmeyer ad71475e91
more tests 2020-08-06 16:09:47 -04:00
Axel Kohlmeyer 0d677321d8
more tests for coreshell 2020-08-06 15:50:31 -04:00