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74 Commits

Author SHA1 Message Date
Axel Kohlmeyer 2e6a0112d3
update URLs in some more files 2021-05-24 16:19:37 -04:00
Axel Kohlmeyer 8f917b509b
add test for querying the operating system info 2021-05-11 15:24:04 -04:00
Axel Kohlmeyer fbe9240cf3
add python unit test for GPU capabilities 2021-05-11 15:17:43 -04:00
Richard Berger 38eb0fa29d
Python: add context manager implementation 2021-05-10 18:42:27 -04:00
Richard Berger f375aab2c5
Correct test name 2021-05-10 18:42:27 -04:00
Axel Kohlmeyer 08471cb88e
update path to updated log file 2021-04-09 10:29:36 -04:00
Axel Kohlmeyer 5520d6edd7
confirm that no incompatible neighbor lists are found 2021-04-03 10:24:46 -04:00
Axel Kohlmeyer d3b2ccf9dd
numpy version of neighbor list tests 2021-04-02 21:41:26 -04:00
Axel Kohlmeyer 85a5698c1b
add find method to neighbor list wrapper classes 2021-04-02 21:41:08 -04:00
Axel Kohlmeyer c74bb9b56b
add more unit tests for neighbor list access 2021-04-02 21:00:26 -04:00
Richard Berger 029db1413e
Add missing verbose after merge 2021-03-25 21:01:32 -04:00
Axel Kohlmeyer a193d9d429
fix several issues when using extract_global() from python exposed by tests 2021-03-25 20:34:25 -04:00
Axel Kohlmeyer b8f02d759a
add support for extracting respa levels and timestep values 2021-03-25 20:34:25 -04:00
Axel Kohlmeyer e0fdd2ad89
correct lammps.extract_global() method for returned arrays which are returned as list 2021-03-25 20:34:24 -04:00
Richard Berger 45191e9f7c
Refactor and add fix python/invoke tests 2021-03-24 16:33:39 -04:00
Richard Berger 1c9c46d2c1
Add tests to cover python command 2021-03-24 15:42:38 -04:00
Richard Berger 9d3e37b102
Add more python variable tests 2021-03-24 12:43:47 -04:00
Richard Berger 8790ecc141
Refactor existing tests 2021-03-24 11:18:21 -04:00
Richard Berger 23c8d8ccfb
Use HasSubstr since output order is dependent on buffering 2021-03-23 20:13:39 -04:00
Richard Berger 359a369573
Ensure that global Py_UnbufferedStdioFlag is set when PYTHONUNBUFFERED=1 2021-03-23 19:57:45 -04:00
Richard Berger 6b24006d43
Use Info::has_package to check for PYTHON support 2021-03-23 19:56:18 -04:00
Richard Berger 180e816886
Simplify PythonPackage tests 2021-03-23 19:55:08 -04:00
Richard Berger 4c0efceb1e
Remove invalid thermo accesses 2021-03-18 14:26:52 -04:00
Richard Berger 728b4801fd
Use other example for thermo_style multi test 2021-03-08 18:15:43 -05:00
Richard Berger f92089298d
Fix bug in AvgChunkReader and add docs 2021-02-25 16:56:19 -05:00
Richard Berger 977ba9ff66
Add LogFile and AvgChunkFile readers 
Implements changes proposed in #144
 2021-02-25 15:32:53 -05:00
Axel Kohlmeyer 0c34810518
lmp.mpi4py will always be false if LAMMPS has been compiled without MPI support 2021-02-17 15:29:33 -05:00
Axel Kohlmeyer 01a05b88b4
avoid memory leak in unit test fixture 2021-02-08 10:43:18 -05:00
Axel Kohlmeyer 95b445a25a
must initialized has_exceptions to avoid false positives in unit tests 2021-01-29 18:38:33 -05:00
Axel Kohlmeyer a2d7d47cac
add unittest for python interface of accelerator config introspection 2021-01-16 17:12:29 -05:00
Axel Kohlmeyer fec52f6a48
make CMake script formatting more consistent 2020-12-29 10:40:39 -05:00
Axel Kohlmeyer 79833f9b83
Merge pull request #2521 from rbberger/python_package 
Turn LAMMPS Python module into Python package
 2020-12-17 17:06:03 -05:00
Richard Berger 162d34d168
Update Python coverage tests 2020-12-15 17:58:41 -05:00
Axel Kohlmeyer 2a763d1713
PythonCommands test fails without exceptions enabled 2020-12-15 15:00:31 -05:00
Richard Berger 91f21fcd9e
Merge pull request #2487 from akohlmey/collected-small-changes 
Collected small changes and fixes
 2020-11-30 11:36:23 -05:00
Axel Kohlmeyer 569a000e6b
reformat unittest sources with clang-format 2020-11-25 16:51:41 -05:00
Richard Berger 7aa45ea816
Add numpy variants of extract_variable tests 2020-11-23 14:14:29 -05:00
Richard Berger ebf3c180c2
Add unit test for extract_global (LAMMPS_DOUBLE) 2020-11-23 13:43:15 -05:00
Richard Berger 2ce10cc435
Add unit test for get_thermo 2020-11-23 13:35:17 -05:00
Richard Berger 3ddc1e680c
Add unit test for extract_variable (atomstyle) 2020-11-23 13:14:15 -05:00
Richard Berger 5ff0c3d4f0
Add unit test for extract_variable (equalstyle) 2020-11-23 13:07:00 -05:00
Richard Berger d5169a9dc2
Add Python unit tests for extract_box and reset_box 2020-11-12 12:29:13 -05:00
Axel Kohlmeyer adf74b3a22
use https://lammps.sandia.gov based URLs consistently 2020-10-21 16:45:30 -04:00
Axel Kohlmeyer 8ab5f3c71a
adjust recently added/expanded tests so they skip tests when packages are missing 2020-10-13 15:42:21 -04:00
Axel Kohlmeyer 24cec51e85
add tests for using python invoke and python style variables 2020-10-12 06:17:16 -04:00
Axel Kohlmeyer 6cda1e16ae
add test program template for testing the PYTHON package 2020-10-12 02:40:02 -04:00
Axel Kohlmeyer 471acb2ef8
add unit tests for added APIs 2020-10-09 07:16:34 -04:00
Richard Berger 22cca93603
Add tests for neighbor list API 2020-10-05 17:34:08 -04:00
Richard Berger b57c8f6b77
Add tests for LAMMPS exceptions in Python 2020-10-02 16:53:41 -04:00
Richard Berger 7d07d04989
Use correct library for unit test if LAMMPS_MACHINE_NAME is set 2020-09-20 17:52:24 -04:00