4ac8af8bea
support destructor and close(), version(), command() and file() methods from lammps() class in PyLammps() simply by forwarding the arguments to the corresponding function
2016-07-18 21:17:30 -04:00
fcd4d7ceb7
make PyLammps() constructor take the same arguments as lammps() and forward them as needed
2016-07-18 21:15:51 -04:00
052de8440f
derive class lammps from object to follow the usual python conventions
2016-07-18 21:13:56 -04:00
b83e4c82ec
Merge branch 'improved_python_interface' of https://github.com/rbberger/lammps into merge-pull-116
2016-07-18 18:25:24 -04:00
763f72fa39
Updated iPython notebooks (Py2 and Py3 compatible)
2016-07-18 18:23:45 -04:00
abad5dfe3c
Better Python 2 support and simpler construction
2016-07-18 18:21:33 -04:00
f33447dad5
Merge branch 'improved_python_interface' of https://github.com/rbberger/lammps into merge-pull-116
2016-07-18 16:08:10 -04:00
a394d1b436
Updated README in python folder
2016-07-18 16:03:20 -04:00
ffab7ebba5
fully restore steve's python formatting style
2016-07-18 14:32:39 -04:00
45204726d8
Revert to 2 spaces for Steve
2016-07-18 13:55:46 -04:00
7bc6d1cfd2
Updated ipython examples
2016-07-14 17:50:20 -04:00
b232cc29df
Rename wrappers to PyLammps and IPyLammps
2016-07-14 17:49:53 -04:00
ed555b86dd
Add import for Py2 and Py3 compatibility
2016-07-14 17:49:21 -04:00
85d7e571e3
Add bonds, angles, dihedrals and impropers information to Python wrapper
2016-07-14 14:57:13 -04:00
ee0a8a9d37
Update iPython interface usage example
2016-06-28 15:29:31 -04:00
dbd3a4d783
Add support for atom style variable values
2016-06-28 15:28:11 -04:00
baa39e88a0
Fix extraction of atom style variable
2016-06-28 15:27:41 -04:00
f876973bcc
Merge remote-tracking branch 'upstream/lammps-icms' into improved_python_interface
2016-06-08 14:26:14 -04:00
34bf28cce0
Another Python3 compatibility fix
2016-06-07 12:50:03 +02:00
b68a2b91ab
Fix data type of stored value
2016-05-31 15:38:31 -04:00
2a9581db80
Added expanded example to showcase new interface usage
2016-05-26 16:56:11 -04:00
e7262acc46
Simplify access to system, comm, variable and atom data
2016-05-26 16:52:36 -04:00
171e131878
Added function to evaluate arbitrary expressions
2016-05-26 12:48:31 -04:00
f4078ed7f7
Added easy way to access variable value
2016-05-26 11:50:45 -04:00
8df11e192d
Add properties to Python LAMMPS wrapper to access info command data
2016-05-25 21:01:47 -04:00
03bde1b220
Added iPython example and tutorial
2016-05-24 12:35:37 -04:00
1ccc918d36
First version of more compact Python wrapper for LAMMPS
2016-05-24 12:35:10 -04:00
6193893f89
Reformat python interface
2016-05-24 11:54:09 -04:00
674da56554
make .gitignore python3 compatible
2016-05-20 14:54:36 -04:00
19b9fef0b1
Fix typo in lammps.py
2016-05-20 13:33:40 +02:00
2e01e2160e
Merge branch 'merge-pull-55' into lammps-icms. add python3 compatibility
...
Include changes to the python wrapper and its install script
by Marting Bauer to add compatibility to python3.
2016-05-11 09:11:29 -04:00
fb13d99fa3
lammps.py: Python3 Compatibility
...
Python3 uses unicode strings by default which have to be
encoded before they are passed to the C-API via ctypes.
This commit encodes all string arguments by default, which works
for Python2 and Python3
2016-05-11 14:20:59 +02:00
1f7823d87a
Python install.py: Python3 Compatibility
...
- install script used deprecated command module, that is replaced by
shutil module in this commit
- changed print statements to functions
2016-05-11 14:20:58 +02:00
a70623ee43
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14592 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-02-15 15:30:15 +00:00
c81b3b2c1f
update LAMMPS version automatically from source code
2016-02-11 13:58:58 +01:00
7183e000e7
load lammps shared object for directory in LD_LIBRARY_PATH, if not found in same directory than lammps.py
2016-02-11 13:22:46 +01:00
f5c2e4c895
change python module installer to try installing into user-site dir if global fails.
2016-02-11 12:06:03 +01:00
e7d896a459
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
...
# Resolved Conflicts:
# doc/Manual.txt
# doc/improper_distance.txt
# doc/pair_mdf.txt
# python/lammps.py
# src/MANYBODY/pair_polymorphic.cpp
# src/MANYBODY/pair_polymorphic.h
2015-12-10 06:29:32 -05:00
87a47d8b99
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14330 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-12-09 21:33:03 +00:00
900a3aaf9d
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14328 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-12-09 21:10:06 +00:00
6eed163c7b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14327 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-12-09 21:09:58 +00:00
e000e4a04f
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14326 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-12-09 21:09:50 +00:00
cacf29bc56
update lammps python wrapper to support passing in a communicator from mpi4py
2015-12-07 20:59:20 -05:00
b10ae0abaf
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14270 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-11-21 00:35:23 +00:00
328f0070fe
fix stupid typo
2015-11-11 18:33:25 -05:00
a7c5dfeefe
correct memory leak and incorrect access to global vectors and arrays for fixes from python
2015-11-11 18:25:26 -05:00
ae980d6fd1
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13986 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-09-02 20:41:38 +00:00
233a9edfa8
expose numetical version id to library and python interface
2015-09-01 10:31:43 -04:00
5e2ecf7ec3
handle lammps python module instances with names correctly.
2015-07-10 17:37:21 -04:00
0449d00dca
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
...
# Conflicts:
# doc/Manual.html
# doc/Manual.txt
# python/install.py
# python/lammps.py
# src/read_restart.cpp
# src/write_restart.cpp
2015-07-03 07:37:10 -04:00
