728b4801fd
Use other example for thermo_style multi test
2021-03-08 18:15:43 -05:00
f92089298d
Fix bug in AvgChunkReader and add docs
2021-02-25 16:56:19 -05:00
977ba9ff66
Add LogFile and AvgChunkFile readers
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Implements changes proposed in #144
2021-02-25 15:32:53 -05:00
0c34810518
lmp.mpi4py will always be false if LAMMPS has been compiled without MPI support
2021-02-17 15:29:33 -05:00
01a05b88b4
avoid memory leak in unit test fixture
2021-02-08 10:43:18 -05:00
95b445a25a
must initialized has_exceptions to avoid false positives in unit tests
2021-01-29 18:38:33 -05:00
a2d7d47cac
add unittest for python interface of accelerator config introspection
2021-01-16 17:12:29 -05:00
fec52f6a48
make CMake script formatting more consistent
2020-12-29 10:40:39 -05:00
79833f9b83
Merge pull request #2521 from rbberger/python_package
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Turn LAMMPS Python module into Python package
2020-12-17 17:06:03 -05:00
162d34d168
Update Python coverage tests
2020-12-15 17:58:41 -05:00
2a763d1713
PythonCommands test fails without exceptions enabled
2020-12-15 15:00:31 -05:00
91f21fcd9e
Merge pull request #2487 from akohlmey/collected-small-changes
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Collected small changes and fixes
2020-11-30 11:36:23 -05:00
569a000e6b
reformat unittest sources with clang-format
2020-11-25 16:51:41 -05:00
7aa45ea816
Add numpy variants of extract_variable tests
2020-11-23 14:14:29 -05:00
ebf3c180c2
Add unit test for extract_global (LAMMPS_DOUBLE)
2020-11-23 13:43:15 -05:00
2ce10cc435
Add unit test for get_thermo
2020-11-23 13:35:17 -05:00
3ddc1e680c
Add unit test for extract_variable (atomstyle)
2020-11-23 13:14:15 -05:00
5ff0c3d4f0
Add unit test for extract_variable (equalstyle)
2020-11-23 13:07:00 -05:00
d5169a9dc2
Add Python unit tests for extract_box and reset_box
2020-11-12 12:29:13 -05:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
8ab5f3c71a
adjust recently added/expanded tests so they skip tests when packages are missing
2020-10-13 15:42:21 -04:00
24cec51e85
add tests for using python invoke and python style variables
2020-10-12 06:17:16 -04:00
6cda1e16ae
add test program template for testing the PYTHON package
2020-10-12 02:40:02 -04:00
471acb2ef8
add unit tests for added APIs
2020-10-09 07:16:34 -04:00
22cca93603
Add tests for neighbor list API
2020-10-05 17:34:08 -04:00
b57c8f6b77
Add tests for LAMMPS exceptions in Python
2020-10-02 16:53:41 -04:00
7d07d04989
Use correct library for unit test if LAMMPS_MACHINE_NAME is set
2020-09-20 17:52:24 -04:00
61ce73273b
Add missing -u flag for unbuffered PyLammps tests
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Addresses issue #2380
2020-09-19 23:07:13 -04:00
6dda562501
skip over uninitialized and internal variables. correctly identify all kinds of boolean values
2020-09-18 23:40:31 -04:00
ab6b69d6bd
Add documentation and better autodetect
2020-09-17 16:39:19 -04:00
b81ad54baa
Simplify extract_atom and extract_global in Python interface
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Both extract methods now can auto-detect the datatype of both global
and per-atom properties. Callers can still enforce different types
if needed by specifying the now optional dtype argument.
The numpy wrapper now has a new extract_atom function method, which
replace the extract_atom_darray and extract_atom_iarray method and
autodetects both type and size. All parameters can still be forced
to use different values if needed.
2020-09-17 16:16:27 -04:00
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
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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
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
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
96db122377
Add Python coverage collection if enabled
2020-09-04 17:15:51 -04:00
02ea7af1f7
let dummy tests pass
2020-08-28 18:49:39 -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
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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
d7e2be1c81
Start Python interface tests for numpy extensions
2020-08-27 17:47:49 -04:00
