33c846cd5e
guard converting thermo output from other output to the screen and do not crash
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fixes #1844
2020-01-17 09:48:07 -05:00
28a9dc40cb
Add docstring to new lammps.py methods
2019-11-13 15:53:25 -05:00
78d5bc3d12
Merge branch 'master' into library_interface_update
2019-11-12 15:17:32 -05:00
9a7caebf57
fix c-syntax in python error.
2019-10-26 05:14:55 -04:00
f21b059cd4
fix another bug in extract_compute() method of LAMMPS python module
2019-10-25 16:16:39 -04:00
8f8bcf5f7b
Fixes bug in extract_compute() python method
2019-10-24 16:17:32 -06:00
8bc54c96b0
Add missing default
2019-09-12 14:44:56 -04:00
fb58eb5f23
Add __len__ implementation for NeighList
2019-09-12 14:37:18 -04:00
fec9817086
Add __getitem__ implementation for NeighList
2019-09-12 14:14:06 -04:00
69854eab42
Expose Neighbor lists via library interface
2019-09-12 13:46:05 -04:00
3353bffb72
Remove magic numbers and additional data types in extract_global
2019-09-12 13:38:04 -04:00
5d7ce839a1
Fix memory leak
2019-09-12 13:37:53 -04:00
2b42428d28
Extend lib interface to set fix external callback
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This allows creating a callback in Python and attaching it to
a fix external instance.
2019-08-20 14:04:49 -06:00
e582c0d4e5
Update lammps.py
2019-02-12 08:20:54 +01:00
277f8356b1
Update lammps.py
2019-02-09 08:46:22 +01:00
b9d8b5f501
lib extension for Mac Os X
2019-02-04 09:23:29 +01:00
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
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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
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
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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
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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
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
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
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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
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
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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
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0aebb2eabe
2016-10-04 11:43:12 -04:00
f718c54430
sync with GH
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15634 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-09-23 21:04:56 +00:00
484122b8b6
sync with GH
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15592 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-09-16 19:21:34 +00:00
159d722cc2
removing searchindex.js
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15533 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-09-01 01:55:31 +00:00
f94bbc0de0
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15532 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-08-31 22:21:11 +00:00
952a0d1fb7
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15359 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-22 22:58:42 +00:00
