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
...
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
0ec8fa02e0
Make thermo output accessable through PyLammps
...
Thermo data of the last run is now accessable through the `last_run.thermo`
property. This is a dictionary containing the data columns of thermo output.
All run data is kept as list and can be found in the `runs` property.
See issue #144
2016-09-14 16:14:41 -04:00
6e3705f380
Allow writing input script from Python session
...
This implements the requested feature in issue #145 . The `write_script`
method now gives you a way of dumping out all used commands into a
LAMMPS input script file.
Note: this also dumps all commands which are indirectly issued by PyLammps
2016-09-14 14:24:19 -04:00
1c3302d1db
Merge pull request #15 from rbberger/pylammps-improvements
...
PyLammps improvements
2016-08-31 16:34:59 -06:00
6cbdad7a97
Add utility function to IPyLammps for embedding videos
2016-08-30 11:34:16 -04:00
a08cf7a4b6
Add verbose option in PyLammps methods
...
This option allows forcing LAMMPS output to be printed to the console.
2016-08-30 11:34:16 -04:00
691de01b33
Allow setting the position of atoms
2016-08-30 11:34:16 -04:00
33a87a470a
Return 2D vectors in 2D cases
2016-08-30 11:34:15 -04:00
59dc83eadb
Fix resource leak
2016-08-30 11:34:15 -04:00
e5c37bc7cb
Implemented optional C++ exceptions in Error class
...
These can be activated using the -DLAMMPS_EXCEPTIONS compiler flag.
It has no effect for regular execution. However, while using
it as a library, any issued command will capture the exception
and save its error message. This can be queried using the
lammps_has_error() and lammps_get_last_error_message() methods.
The Python wrapper checks these in order to rethrow these errors
as Python exceptions. See issue #146 .
(cherry picked from commit 6c154bb0b67a13d38968bc42d31013b97f87db75)
2016-08-24 15:31:30 -04:00
7dc6873c51
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15360 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-22 22:59:39 +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
778f4d338c
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15358 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-22 22:57:54 +00:00
80fce623ec
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15326 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-15 22:59:07 +00:00
194a512168
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15087 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-05-31 16:45:20 +00:00
c3a95c782b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15039 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-05-12 13:53:40 +00:00
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
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
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
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
79e142b2ca
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13511 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-07-02 19:09:11 +00:00
fb2a894e03
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13236 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-03-17 16:02:06 +00:00
6f706543fe
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13233 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-03-13 22:06:20 +00:00
3b9563910e
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12173 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-07-07 19:19:55 +00:00
87d0ff963b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12098 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-06-06 23:44:49 +00:00
d5a5342355
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12097 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-06-06 23:41:42 +00:00
f4a776d4c3
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11247 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-01-17 16:11:02 +00:00
44917aeac7
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10064 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-06-10 15:01:35 +00:00
d91cbdf923
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10063 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-06-10 15:01:13 +00:00
3ba07ca1e6
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9641 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-03-11 21:37:15 +00:00
ed53c9d2d5
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9036 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-11-07 15:59:05 +00:00
8663c92293
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9012 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-10-25 16:36:45 +00:00
13dd457ae7
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9001 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-10-25 15:23:26 +00:00
e2283d1609
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9000 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-10-25 15:21:37 +00:00
f865058700
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8999 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-10-25 15:21:33 +00:00
