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464 Commits

Author SHA1 Message Date
Axel Kohlmeyer ceed9284c1
Merge branch 'master' into collected-small-changes 2020-09-04 13:32:47 -04:00
Axel Kohlmeyer f19ce32bf5
a few more small tweaks 2020-09-04 09:42:11 -04:00
Axel Kohlmeyer ce78be864a
move date2num() convernience function from Universe class to utils namespace 2020-09-03 17:47:45 -04:00
Axel Kohlmeyer 12aa689e97
fix typo in cfg/zstd tester tool 2020-09-02 13:38:18 -04:00
Axel Kohlmeyer c50a82af78
apply consistent naming scheme for tester source files and executables 2020-09-01 20:16:39 -04:00
Axel Kohlmeyer 2ffb5ddd5a
add kspace dependency to coul/streitz/long test 2020-09-01 17:34:08 -04:00
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