2c30de65d2
Fix typos in docstring
2020-09-15 12:16:47 -04:00
b20b234ebe
Merge remote-tracking branch 'origin/master' into python_interface_guide
2020-09-15 10:45:28 -04:00
7b869e8ee8
Start with more detailed description of PyLammps
2020-09-11 17:09:38 -04:00
bd72ef7996
add API to library/python interface to extract the MPI communicator
2020-09-09 22:03:11 -04:00
0541996919
Merge branch 'master' into master
2020-09-01 10:59:03 +02:00
d601acd0ca
merge
2020-09-01 10:57:43 +02:00
2eb6a8a8a4
update python interface
2020-09-01 10:55:45 +02:00
db9de111be
updated python interface
2020-09-01 10:54:18 +02:00
17ec3a4fe8
Fix typo
2020-08-28 15:15:01 -04:00
9412d6f6fc
Add missing argtypes declarations in lammps.py
2020-08-28 15:12:36 -04:00
6bcc263b41
Ensure LAMMPS pointer is of type c_void_p
...
Fixes segfaults caused by API change. The API change in
lammps_open and lammps_open_no_mpi makes them return the LAMMPS pointer
via their return value. However due to how ctypes operates, even
if restype is specified to be c_void_p, the function returns an integer.
Without the proper type of the pointer, calling functions without arglists would default
to using 32bit integers to pass an argument, which cuts away parts of the 64bit pointer.
Subsequently, resolving the truncated pointer in the library causes segfaults.
This commit fixes the root cause. But it also highlights the need of specifying
the arglists of all library functions.
2020-08-28 14:21:03 -04:00
caeb0af0d1
Add missing argtypes for lammps_extract_global
2020-08-28 13:54:06 -04:00
9c84fe8830
Add missing lammps_extract_compute.argtypes
2020-08-27 17:47:49 -04:00
0b8136a38b
Add extract_compute, extract_fix, and extract_variable to lammps.numpy
2020-08-27 17:47:49 -04:00
26d09ea648
Use datatype constants instead of magic numbers
2020-08-27 17:47:49 -04:00
0d8baff7a9
Rename LAMMPS_DBLE2D to LAMMPS_DOUBLE2D
2020-08-27 14:03:17 -04:00
977a89e537
add separators
2020-08-27 12:33:03 -04:00
48d2a48a1f
import updated python module from progguide branch
2020-08-26 09:01:59 -04:00
6f775f6592
fix typo
2020-07-11 13:06:43 -04:00
40e59b27a7
add prototypes for exception handling functions
2020-07-11 13:06:05 -04:00
758c812306
Allow query of available styles from lib interface
...
Adds the following new library functions:
- lammps_has_style()
- lammps_style_count()
- lammps_stlye_name()
The Info class now also has the following member functions:
- Info::has_style()
- Info::get_available_styles()
2020-03-26 22:45:18 -04:00
649a8cc01a
Fix typo
2020-03-14 13:57:48 +09:00
475b7dc4f4
provide access to number of local data rows for fixes
2020-03-07 10:58:35 -05:00
943540b015
bugfix for extracting length of local data through python interface
2020-03-07 10:19:03 -05:00
33c846cd5e
guard converting thermo output from other output to the screen and do not crash
...
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
...
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
...
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
