1927659fb1
fix cut-n-paste bug in extract_setting() method
2019-01-24 17:55:37 +01:00
49da946398
fix bug reported in https://github.com/lammps/lammps/issues/1294
2019-01-21 05:52:28 -05:00
4b0382cadd
Fixes issue #1069
2018-08-21 14:45:01 -04:00
d00eaef070
Allow 'set' command to change atom velocities
2018-07-13 23:05:44 -04:00
43ffee980d
fix typo in python module
2018-06-29 19:07:14 -04:00
19f81e0802
Add library functions for accessing LAMMPS configuration
2018-06-25 23:56:18 -04:00
5bf8e1bc5b
add ability to retrieve the number of local rows for computes returning local data
...
this is done supporting the combination of type == 2 with style == 0,
i.e. a local scalar, which is not available in C++ (but there one can
access the compute style data member directly. for the python interface,
the pointer is automatically dereferenced and returned as a c_int.
2018-04-19 18:37:15 -04:00
164537cf37
whitespace cleanup
2018-04-19 18:30:51 -04:00
d14c16a47c
a few new lib interface methods
2018-03-23 13:34:22 -06:00
62d446668c
lammps.py: inconsistent use of tabs and spaces in indentation
2018-03-08 16:23:44 -07:00
a1bb877d55
correct commented out MPI examples
2018-03-07 11:17:03 -05:00
fd1edaf04f
allow for mpi4py version 2 or 3 in Python wrapper
2018-03-07 08:52:46 -07:00
f914da62e0
fix typo
2018-02-06 16:57:27 +01:00
2a131d1416
Merge remote-tracking branch 'upstream/master' into fix_python_move
2017-12-15 13:56:54 -05:00
93be2d264e
Detect correct integer type in lammps python interface
2017-12-02 00:39:15 -05:00
6f7bd78ea2
Fixes issue #701
...
PyLammps now supports thermo_style entries such as c_msd[4]
2017-11-29 01:06:44 -05:00
45aa7de171
Limit IPython autocomplete to known commands and properties
2017-10-12 14:43:17 -04:00
0b5a2e199d
Add way of getting correct ctypes integer type for bigint, tagint, and imageint
2017-09-04 20:01:31 -04:00
09bb687918
Correct indentation
2017-09-04 20:01:04 -04:00
bb3ee752e5
Added optional numpy access to atom data
...
The library interface was extended to provide direct access to atom data using
numpy arrays. No data copies are made and numpy operations directly manipulate
memory of the native code.
To keep this numpy dependency optional, all functions are wrapped into the
lammps.numpy sub-object which is only loaded when accessed.
2017-09-04 19:59:50 -04:00
d3169eeab3
Remove Make.py reference in PyLammps examples
...
Also fixes some regressions due to command syntax changes
2017-07-31 13:56:20 -06:00
71553cf732
Fix PyLammps regression after output.cpp change
2017-07-31 13:53:41 -06:00
9a027a01da
Add Python 3 compatibility to PYTHON package
2017-04-11 20:24:42 -04:00
cda8213892
Added Python matplotlib plot example
2017-03-16 01:41:28 -04:00
ef940d226c
Improve Python 3 compatibility of pizza tools and simplify read_snapshot code
2017-03-16 01:38:05 -04:00
36da9223ec
Fix dump cfg in vizplotgui_atomeye.py example
2017-03-15 22:55:51 -04:00
eb29ef32b1
Fix space/tab error in pizza/gl.py
2017-03-15 22:43:00 -04:00
29550d472d
Fix dump cfg in viz_atomeye.py example
2017-03-15 22:31:14 -04:00
79cae51156
Document property 'uses_exceptions' of Python interface
2017-03-15 22:20:30 -04:00
a210867025
Fixes lammps_create_atoms library function and its Python interface variant
...
The interface of that function has changed and includes two additional
parameters, which haven't been added to the Python interface either.
This showed up by trying to run the simple.py example.
2017-03-15 22:13:06 -04:00
0262a54ecf
Fix Python 3 compatibility by encoding strings passed as c_char_p
2017-03-15 22:00:43 -04:00
359af419a7
Fix typo in python README
2017-03-07 00:58:35 -05:00
d6800405a5
Fix more typos in examples
2017-03-07 00:57:23 -05:00
e261bef7bb
Spelling fixes in source files
2017-03-05 18:30:39 -05:00
2383c31f15
Created PyLammps documentation
...
Based on material presented during MD Workshop at Temple University in
August 2016.
2016-11-18 23:58:57 -07:00
d9891abdf4
new library functions
2016-10-27 09:34:04 -06:00
2106dce2b3
new fix halt command, other sundry small bug fixes
2016-10-18 13:11:40 -06:00
0b426dadc1
do not require the LAMMPS shared library when loading the python wrapper from inside LAMMPS
...
Thanks to Giacomo Fiorin for figuring this out with NAMD/Colvars.
This requires linking with -Xlinker -export-dynamic or equivalent,
which is the default when using python-config to provide linker flags.
We will fall back to loading the DSO in case the initial load fails.
2016-10-12 18:36:38 -04:00
e2caf5c105
Fix code path which allows passing a C++ ptr to PyLammps
2016-10-04 13:57:21 -04:00
91be47a0d0
Revert type checking commit from July
...
0aebb2eabe
2016-10-04 11:43:12 -04:00
c87f9aeb9f
Merge remote-tracking branch 'akohlmey/integration' into ipython-update-and-cleanup
2016-09-26 11:59:30 -04:00
d3406df6a0
Updated instructions in IPython notebooks
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Make.py is now used to enable exceptions support
2016-09-21 12:07:59 -04:00
a4c8c9b1f9
Strip IPython notebooks of output
2016-09-21 11:35:00 -04:00
f1183cb97c
Remove old copies of IPython notebooks
2016-09-21 11:28:15 -04:00
04eadb6341
Merge remote-tracking branch 'akohlmey/integration' into library_interface_abort
2016-09-20 16:41:36 -04:00
f4263e3849
Simplify MPI abort code path, make C++ exceptions optional
2016-09-20 16:16:36 -04:00
aa9fe38c5c
consolidate ignoring python bytecompiled cache files
2016-09-17 09:50:49 -04:00
8db7ef4364
Merge remote-tracking branch 'akohlmey/integration' into library_interface_abort
2016-09-16 18:46:43 -04:00
76d876f861
Allow detection of MPI_Abort condition in library call
...
The return value of `lammps_get_last_error_message` now encodes if the last
error was recoverable or should cause an `MPI_Abort`. The driving code is
responsible of reacting to the error and calling `MPI_Abort` on the
communicator it passed to the LAMMPS instance.
2016-09-15 22:11:58 -04:00
5cdc48dd0c
Update ipython example to show interface usage
2016-09-14 16:26:19 -04:00
