77d475d121
Add more tests
2020-09-11 15:48:23 -04:00
58833ce11e
Add API tests
2020-09-11 15:21:36 -04:00
1855f92694
Use include and omit
2020-09-11 12:44:41 -04:00
377163d940
Add target to generate Python coverage XML
2020-09-11 11:36:22 -04:00
97000fa016
Merge remote-tracking branch 'origin/master' into python_interface_guide
2020-09-11 09:48:28 -04:00
e813e2d30a
add minimal unit test for lammps_get_mpi_comm() API
2020-09-09 22:12:47 -04:00
e6d340aee1
Merge branch 'master' into gpu-unittest
2020-09-09 14:39:29 -04:00
f4c4c62349
adjust test to updated API
2020-09-09 09:27:34 -04:00
a3cc7581b1
rename test for memory pools
2020-09-08 15:12:08 -04:00
0ee7c5f434
add more MyPage test variants
2020-09-07 15:27:13 -04:00
ab5c81f7d6
refactor some more to reduce redundant code.
2020-09-07 08:57:37 -04:00
bbb81a8dd0
add unit tester for MyPage class
2020-09-07 08:33:05 -04:00
64728678f1
Merge branch 'python_interface_guide' of github.com:rbberger/lammps into python_interface_guide
2020-09-04 17:15:58 -04:00
96db122377
Add Python coverage collection if enabled
2020-09-04 17:15:51 -04:00
ceed9284c1
Merge branch 'master' into collected-small-changes
2020-09-04 13:32:47 -04:00
f19ce32bf5
a few more small tweaks
2020-09-04 09:42:11 -04:00
ce78be864a
move date2num() convernience function from Universe class to utils namespace
2020-09-03 17:47:45 -04:00
12aa689e97
fix typo in cfg/zstd tester tool
2020-09-02 13:38:18 -04:00
c50a82af78
apply consistent naming scheme for tester source files and executables
2020-09-01 20:16:39 -04:00
2ffb5ddd5a
add kspace dependency to coul/streitz/long test
2020-09-01 17:34:08 -04:00
31bd76efa5
Merge remote-tracking branch 'origin/master' into zstd_support
2020-09-01 12:58:41 -04:00
2effd2f707
Merge remote-tracking branch 'origin/master' into zstd_support
2020-08-31 15:38:56 -04:00
c5a2e50bf5
Add Zstd variants of dump local and xyz
2020-08-31 15:38:20 -04:00
443a817152
Add tests for dump local/gz and xyz/gz
2020-08-31 14:54:10 -04:00
99b83333c9
Add dump cfg/zstd
2020-08-31 14:20:52 -04:00
5faca3aef0
Add tests for dump cfg/gz
2020-08-31 13:36:42 -04:00
7fca3b7a65
revert accidental change
2020-08-31 12:46:22 -04:00
0c7b9a7c63
update utils tester for API change in bound()/boundsbig()
2020-08-31 11:43:25 -04:00
dd03c7232a
Merge remote-tracking branch 'github/master' into move-convenience-functions
2020-08-31 11:41:18 -04:00
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
7413dc783e
add tokenizer tests for splitting path environment variables
2020-08-29 22:07:22 -04:00
8601e608ca
add unit tests for utils::bounds() and utils::boundsbig()
2020-08-29 22:00:07 -04:00
e44707d5e1
add unittest support for the fortran interface to LAMMPS
2020-08-28 20:56:52 -04:00
02ea7af1f7
let dummy tests pass
2020-08-28 18:49:39 -04:00
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
cb09844182
Add placeholders for future tests
2020-08-28 17:52:15 -04:00
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
167f12a4a4
Add python test for extract_compute of peratom vector
2020-08-28 13:53:36 -04:00
9b0c07f797
remove undesired trailing whitespace
2020-08-27 19:06:29 -04:00
b1b9fe8d24
Merge branch 'gpu-bugfix' into gpu-unittest
2020-08-27 19:01:02 -04:00
b1cca2cf74
update reference data for molecular test with pair style beck
2020-08-27 19:00:20 -04:00
d0cffd83af
Merge branch 'gpu-bugfix' into gpu-unittest
2020-08-27 18:01:27 -04:00
d7e2be1c81
Start Python interface tests for numpy extensions
2020-08-27 17:47:49 -04:00
fa13e23f7a
add atomic test for gauss pair style
2020-08-27 17:41:25 -04:00
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
2f629db3d4
Refactor Zstd dump styles
2020-08-27 13:43:36 -04:00
ced78a72eb
Add dump custom/zstd and tests
2020-08-26 19:59:28 -04:00
e9fd8b3ec6
Migrate changes to dump custom/gz and add tests
2020-08-26 19:44:55 -04:00
55829752c9
Merge branch 'master' into library-refactor
2020-08-26 19:08:09 -04:00
78a1b92503
Add dump atom zstd tests
2020-08-26 16:35:35 -04:00
