9fa43b8b12
Skip Numpy tests if not installed
2020-09-17 12:03:36 -04:00
5dacfc47ca
Change return type of lammps.get_natoms to int
...
Closes PR #2370
2020-09-17 10:57:49 -04:00
12582edfb7
Add numpy.extract_atom_darray test
2020-09-16 18:04:45 -04:00
c82df186b5
Disable zstd tests if library is too old
2020-09-16 15:18:28 -04:00
ccc743e13e
Add test for thermo data
2020-09-16 15:14:05 -04:00
8ccd3c03fa
Correct test name
2020-09-16 12:54:36 -04:00
2270d8f4ec
Add PyLammps.atoms test and fix bug with -echo screen/both
2020-09-16 12:48:20 -04:00
9cdd35e625
Make sure Python tests run unbuffered so PyLammps works
2020-09-16 11:28:38 -04:00
ca24806f4c
Add tests
2020-09-16 10:11:00 -04:00
e5e449795a
Add tests for has_style and available_styles
2020-09-15 15:16:19 -04:00
4a48ce76b8
Merge remote-tracking branch 'origin/master' into python_interface_guide
2020-09-15 11:34:16 -04:00
c6bc21febf
Merge pull request #2361 from akohlmey/collected-small-changes
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Collected small changes for the next patch release
2020-09-15 11:28:25 -04:00
b20b234ebe
Merge remote-tracking branch 'origin/master' into python_interface_guide
2020-09-15 10:45:28 -04:00
69962b4de5
add test for MSM kspace without periodic boundaries
2020-09-12 11:10:38 -04:00
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
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
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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
