|
|
f6e9c30818
|
update unit tests
|
2021-07-21 00:47:10 -04:00 |
|
|
|
1c4e8aba12
|
add tests for per-atom values, global energy with pf/array mode
|
2021-07-19 00:29:27 -04:00 |
|
|
|
f251bc544f
|
support setting global virial for fix external from python
|
2021-07-17 07:38:53 -04:00 |
|
|
|
fa654f2270
|
add support for set_vector for fix external in c-library, python and unittest
|
2021-07-16 23:41:25 -04:00 |
|
|
|
5912d0a1c2
|
add support for setting global energy for fix external to python module
|
2021-07-16 17:43:44 -04:00 |
|
|
|
f3dc13c9dd
|
expand library interface for fix external functionality
|
2021-07-16 17:29:15 -04:00 |
|
|
|
88e363c0bb
|
document and add unit tests for lammps_set_fix_external_callback()
|
2021-07-16 14:51:04 -04:00 |
|
|
|
34fa0da60e
|
Merge branch 'master' into package-reorganization-step1
# Conflicts:
# doc/src/Packages_details.rst
|
2021-07-02 13:24:49 -04:00 |
|
|
|
b1d16508fe
|
small tweak to recover first initialization settings for consistent output
|
2021-06-30 17:40:42 -04:00 |
|
|
|
878795e64a
|
bulk rename of remaining USER- packages
|
2021-06-29 20:12:59 -04:00 |
|
|
|
1dc25b0e10
|
rename USER-OMP to OPENMP
|
2021-06-29 17:48:22 -04:00 |
|
|
|
2e6a0112d3
|
update URLs in some more files
|
2021-05-24 16:19:37 -04:00 |
|
|
|
8f917b509b
|
add test for querying the operating system info
|
2021-05-11 15:24:04 -04:00 |
|
|
|
fbe9240cf3
|
add python unit test for GPU capabilities
|
2021-05-11 15:17:43 -04:00 |
|
|
|
38eb0fa29d
|
Python: add context manager implementation
|
2021-05-10 18:42:27 -04:00 |
|
|
|
f375aab2c5
|
Correct test name
|
2021-05-10 18:42:27 -04:00 |
|
|
|
08471cb88e
|
update path to updated log file
|
2021-04-09 10:29:36 -04:00 |
|
|
|
5520d6edd7
|
confirm that no incompatible neighbor lists are found
|
2021-04-03 10:24:46 -04:00 |
|
|
|
d3b2ccf9dd
|
numpy version of neighbor list tests
|
2021-04-02 21:41:26 -04:00 |
|
|
|
85a5698c1b
|
add find method to neighbor list wrapper classes
|
2021-04-02 21:41:08 -04:00 |
|
|
|
c74bb9b56b
|
add more unit tests for neighbor list access
|
2021-04-02 21:00:26 -04:00 |
|
|
|
029db1413e
|
Add missing verbose after merge
|
2021-03-25 21:01:32 -04:00 |
|
|
|
a193d9d429
|
fix several issues when using extract_global() from python exposed by tests
|
2021-03-25 20:34:25 -04:00 |
|
|
|
b8f02d759a
|
add support for extracting respa levels and timestep values
|
2021-03-25 20:34:25 -04:00 |
|
|
|
e0fdd2ad89
|
correct lammps.extract_global() method for returned arrays which are returned as list
|
2021-03-25 20:34:24 -04:00 |
|
|
|
45191e9f7c
|
Refactor and add fix python/invoke tests
|
2021-03-24 16:33:39 -04:00 |
|
|
|
1c9c46d2c1
|
Add tests to cover python command
|
2021-03-24 15:42:38 -04:00 |
|
|
|
9d3e37b102
|
Add more python variable tests
|
2021-03-24 12:43:47 -04:00 |
|
|
|
8790ecc141
|
Refactor existing tests
|
2021-03-24 11:18:21 -04:00 |
|
|
|
23c8d8ccfb
|
Use HasSubstr since output order is dependent on buffering
|
2021-03-23 20:13:39 -04:00 |
|
|
|
359a369573
|
Ensure that global Py_UnbufferedStdioFlag is set when PYTHONUNBUFFERED=1
|
2021-03-23 19:57:45 -04:00 |
|
|
|
6b24006d43
|
Use Info::has_package to check for PYTHON support
|
2021-03-23 19:56:18 -04:00 |
|
|
|
180e816886
|
Simplify PythonPackage tests
|
2021-03-23 19:55:08 -04:00 |
|
|
|
4c0efceb1e
|
Remove invalid thermo accesses
|
2021-03-18 14:26:52 -04:00 |
|
|
|
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
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
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
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 |
|
