4eedfeb774
detect if LAMMPS library initialization failed and raise an exception
2022-02-12 22:43:18 -05:00
0ff3ee0227
Add and use lammps_flush_buffers() in Python interface
2022-02-04 10:42:22 -05:00
923b0cfc46
allow to override the LAMMPS dll location on windows
...
this is to work around the situation that windows
has no equivalent to LD_LIBRARY_PATH (short of augmenting %PATH%,
which is tricky for CMake before 3.20)
2022-01-30 05:13:17 -05:00
c85cdb2732
always fall back to using the .so extension if available in the LAMMPS module folder
2022-01-19 10:11:16 -05:00
008013ddfb
Explicitly check for None
2021-10-26 15:19:46 -04:00
fe9dfc6095
follow Python style guidelines
2021-10-26 14:17:31 -04:00
3044923cbf
less ambiguous tests for arguments being not None
2021-10-26 12:12:21 -04:00
f3a03d6a84
Catch ValueError instead of base exception
2021-08-06 10:21:40 -04:00
3ff096e517
Merge pull request #2848 from akohlmey/collected-small-changes
...
Collected small changes for the next patch release
2021-07-27 14:24:12 -04:00
a4ffffad33
update some version strings for library and python APIs
2021-07-26 23:10:24 -04:00
458253b452
add python interface with optional numpy support for lammps_gather_bonds()
...
unit tests are included
2021-07-26 22:40:21 -04:00
fd3be6176d
remove dead code
2021-07-23 08:36:23 -04:00
a078d1ba53
check energy and virial per atom arrays for correct size
2021-07-22 22:49:16 -04:00
bf8bde5b03
implement numpy wrapper for setting per-atom energy. virial not yet implemented
2021-07-22 16:59:04 -04:00
324ae3181b
python interface for per-atom data for fix external
2021-07-22 15:27:51 -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
34fa0da60e
Merge branch 'master' into package-reorganization-step1
...
# Conflicts:
# doc/src/Packages_details.rst
2021-07-02 13:24:49 -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
9a740a4a60
add lammps_kokos_finalize() support to various LAMMPS wrappers and document
2021-06-27 17:07:42 -04:00
067fd48b57
Merge remote-tracking branch 'github/master' into collected-small-changes
...
# Conflicts:
# python/lammps/__init__.py
# python/lammps/core.py
2021-06-04 00:28:32 -04:00
232ae5e856
Fix typo in core.py
2021-06-01 17:36:45 -04:00
20ffacaf70
Add exception type
2021-06-01 15:30:28 -04:00
fde2295685
add comments to suppress useless warnings from LGTM
2021-05-31 12:01:50 -04:00
2e6a0112d3
update URLs in some more files
2021-05-24 16:19:37 -04:00
0ee7bc6e01
Update remaining variable names after refactor
2021-05-12 13:57:51 -04:00
228711f59b
add GPU device query functions to library interface and its wrappers
2021-05-11 14:59:49 -04:00
38eb0fa29d
Python: add context manager implementation
2021-05-10 18:42:27 -04:00
de3a49ac4f
silence codeql warnings
2021-05-10 03:48:55 -04:00
54b7baea7b
more codeql recommendations
2021-05-09 20:25:20 -04:00
92fe1373a5
fix bug
2021-05-09 20:24:22 -04:00
69a92a3e00
apply some codeql recommendations
...
- remove unused imports
- avoid overlaps of variable names with keywords
- make some exception processing more explicit
2021-05-09 19:52:31 -04:00
17355f967a
address spelling and manual processing issues
2021-04-03 11:11:18 -04:00
50b789cc36
Merge branch 'master' into neighlist-interface-updates
2021-04-03 10:18:28 -04:00
51212e62d9
correct/update docs and parameter names for finding neighbor lists
2021-04-02 19:55:53 -04:00
e613da98d6
Merge pull request #2650 from akohlmey/plugin-loader
...
New PLUGIN package with a LAMMPS plugin loader command
2021-04-02 15:08:44 -04:00
c9652f3aa6
update documentation for the extract_global() method of the lammps.lammps class
2021-04-01 09:31:54 -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
64ba2f4ee2
Add missing checks for C++ exceptions
2021-03-18 14:26:18 -04:00
28e986c266
add python module support for plugins
2021-03-16 23:25:46 -04:00
76ef7a9081
safer detection and load of lammps shared library
2021-02-27 15:50:58 -05:00
742eebec2d
support checking the size of MPI communicators and fail if LAMMPS and mpi4py have a mismatch
2021-02-16 20:22:18 -05:00
f929e57261
avoid loading mpi4py if the LAMMPS executable has been built without MPI
2021-02-16 14:38:03 -05:00
d256614c9f
Fix docs after PR #2592
2021-02-15 13:19:25 -05:00
fff1c0c9a7
rename numpy.py to numpy_wrapper.py to avoid lookup conflicts with python2.7
2021-02-09 20:56:33 -05:00
