0ff3ee0227
Add and use lammps_flush_buffers() in Python interface
2022-02-04 10:42:22 -05:00
22efbaf977
Output Capture has to replace FD 1 to work properly in Jupyter
2022-02-03 16:24:43 -05:00
050ce421e9
PyLammps: alternative OutputCapture using tempfiles
2022-02-03 16:24:43 -05:00
36c1db820f
Add command styles to PyLammps auto-completion
2022-02-03 15:44:55 -05:00
41da32d7de
Use modernized LAMMPS Python interface instead of output parsing for Atom properties
2022-02-03 15:44:55 -05:00
2627e404b0
Add csforce field to numpy_wrapper detection
2022-02-03 15:14:22 -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
3376f3daa8
Remove unused import
2021-10-26 16:48:57 -04:00
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
f5f49078ee
Add more atom fields in numpy_wrapper and correct csforce size
2021-09-10 15:40:49 -04:00
7bb863a46c
Return None in case of null pointer
2021-09-10 14:55:17 -04:00
e10d89d8c4
Add omega field to numpy_wrapper detection
2021-09-10 14:55:17 -04:00
d09851e695
Improve MPI support in PyLammps
2021-09-09 21:47:08 -04:00
4eeb90d135
fix PyLammps parser issue with parsing info command output
2021-09-09 21:12:28 -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
ff7f2e78a1
Merge branch 'master' into fix-external-python-support
2021-07-22 23:09:54 -04:00
c8cc5ecb9f
implement setting per-atom virial from numpy array (thanks to stackoverflow)
2021-07-22 22:50:05 -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
6d292b1bf2
small tweaks
2021-07-16 14:51:27 -04:00
34fa0da60e
Merge branch 'master' into package-reorganization-step1
...
# Conflicts:
# doc/src/Packages_details.rst
2021-07-02 13:24:49 -04:00
88c8d1a3c6
rename "minimal" preset to "basic"
2021-06-30 20:39:17 -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
eda2cd965e
rename MLIAP package to ML-IAP
2021-06-29 10:44:32 -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
a1194e89d5
Remove unused sys.path
2021-06-02 13:17:08 -04:00
249a2a6783
Sync copies of pizza
2021-06-02 13:09:52 -04:00
3f1bbf7c71
Add support for building wheels with pip
2021-06-02 11:46:48 -04:00
41d289e2b0
Keep Python 2 code path
2021-06-02 11:18:00 -04:00
5fe890679c
Remove pypar and non-functional commented code
2021-06-02 11:07:18 -04:00
0aaad39233
Remove MPI comments in gui.py
2021-06-01 18:10:47 -04:00
400b55e6d5
Remove mentions of Pypar
2021-06-01 17:51:06 -04:00
232ae5e856
Fix typo in core.py
2021-06-01 17:36:45 -04:00
6c86abc3b3
Use default matplotlib engine and use pause for animation
2021-06-01 16:59:00 -04:00
313389c0ad
Correct title in gnuplot graph
2021-06-01 16:57:37 -04:00
62675e6e2b
Minor fixes in pizza tools
2021-06-01 16:57:19 -04:00
