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151 Commits

Author SHA1 Message Date
Axel Kohlmeyer 6f775f6592
fix typo 2020-07-11 13:06:43 -04:00
Axel Kohlmeyer 40e59b27a7
add prototypes for exception handling functions 2020-07-11 13:06:05 -04:00
Richard Berger 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
Eisuke Kawashima ca1e1e2dff
Convert British spelling to American 2020-03-18 23:09:23 +09:00
Eisuke Kawashima 649a8cc01a
Fix typo 2020-03-14 13:57:48 +09:00
Axel Kohlmeyer 475b7dc4f4
provide access to number of local data rows for fixes 2020-03-07 10:58:35 -05:00
Axel Kohlmeyer 943540b015
bugfix for extracting length of local data through python interface 2020-03-07 10:19:03 -05:00
Axel Kohlmeyer 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
Richard Berger 28a9dc40cb Add docstring to new lammps.py methods 2019-11-13 15:53:25 -05:00
Richard Berger 78d5bc3d12 Merge branch 'master' into library_interface_update 2019-11-12 15:17:32 -05:00
Axel Kohlmeyer 9a7caebf57
fix c-syntax in python error. 2019-10-26 05:14:55 -04:00
Axel Kohlmeyer f21b059cd4
fix another bug in extract_compute() method of LAMMPS python module 2019-10-25 16:16:39 -04:00
Aidan Thompson 8f8bcf5f7b Fixes bug in extract_compute() python method 2019-10-24 16:17:32 -06:00
Richard Berger 8bc54c96b0 Add missing default 2019-09-12 14:44:56 -04:00
Richard Berger fb58eb5f23 Add __len__ implementation for NeighList 2019-09-12 14:37:18 -04:00
Richard Berger fec9817086 Add __getitem__ implementation for NeighList 2019-09-12 14:14:06 -04:00
Richard Berger 69854eab42 Expose Neighbor lists via library interface 2019-09-12 13:46:05 -04:00
Richard Berger 3353bffb72 Remove magic numbers and additional data types in extract_global 2019-09-12 13:38:04 -04:00
Richard Berger 5d7ce839a1 Fix memory leak 2019-09-12 13:37:53 -04:00
Richard Berger 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
Axel Kohlmeyer 77e323d28c
prefix option in install.py not needed 2019-03-26 21:55:07 -04:00
Axel Kohlmeyer 0edb82eb5e
update format 2019-03-25 17:14:58 -04:00
Axel Kohlmeyer b0a741fc58
add support for --prefix to python module installer 2019-03-25 16:51:35 -04:00
Axel Kohlmeyer f69173f410
partial documentation update 2019-03-22 17:25:03 -04:00
Axel Kohlmeyer 0f030acc59
refactoring python module installer script to be (more) platform neutral and compatible with conventional make and CMake builds 2019-03-22 11:59:15 -04:00
Jan Janßen e582c0d4e5
Update lammps.py 2019-02-12 08:20:54 +01:00
Jan Janßen f5e3c53880
Update install.py 2019-02-12 08:08:22 +01:00
Jan Janßen e7c1ca1fca
Revert changes 2019-02-12 08:07:28 +01:00
Jan Janßen 277f8356b1
Update lammps.py 2019-02-09 08:46:22 +01:00
Jan Janßen 0fade44b43
Update install.py 2019-02-09 08:45:03 +01:00
Jan Janßen b9d8b5f501 lib extension for Mac Os X 2019-02-04 09:23:29 +01:00
Jan Janßen 7c2a61ad4c
Define lib_ext 2019-02-02 17:55:09 +01:00
Jan Janßen 562bc4e584
Update install.py 2019-02-02 13:05:26 +01:00
Axel Kohlmeyer 1927659fb1 fix cut-n-paste bug in extract_setting() method 2019-01-24 17:55:37 +01:00
Axel Kohlmeyer 49da946398 fix bug reported in https://github.com/lammps/lammps/issues/1294 2019-01-21 05:52:28 -05:00
Richard Berger 4b0382cadd Fixes issue #1069 2018-08-21 14:45:01 -04:00
Richard Berger d00eaef070 Allow 'set' command to change atom velocities 2018-07-13 23:05:44 -04:00
Axel Kohlmeyer 43ffee980d fix typo in python module 2018-06-29 19:07:14 -04:00
Richard Berger 19f81e0802 Add library functions for accessing LAMMPS configuration 2018-06-25 23:56:18 -04:00
Axel Kohlmeyer 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
Axel Kohlmeyer 164537cf37 whitespace cleanup 2018-04-19 18:30:51 -04:00
Steven J. Plimpton d14c16a47c a few new lib interface methods 2018-03-23 13:34:22 -06:00
Christoph Junghans 62d446668c lammps.py: inconsistent use of tabs and spaces in indentation 2018-03-08 16:23:44 -07:00
Axel Kohlmeyer a1bb877d55 correct commented out MPI examples 2018-03-07 11:17:03 -05:00
Steven J. Plimpton fd1edaf04f allow for mpi4py version 2 or 3 in Python wrapper 2018-03-07 08:52:46 -07:00
Axel Kohlmeyer f914da62e0 fix typo 2018-02-06 16:57:27 +01:00
Richard Berger 2a131d1416 Merge remote-tracking branch 'upstream/master' into fix_python_move 2017-12-15 13:56:54 -05:00
Richard Berger 93be2d264e Detect correct integer type in lammps python interface 2017-12-02 00:39:15 -05:00
Richard Berger 6f7bd78ea2 Fixes issue #701 
PyLammps now supports thermo_style entries such as c_msd[4]
 2017-11-29 01:06:44 -05:00
Richard Berger 45aa7de171 Limit IPython autocomplete to known commands and properties 2017-10-12 14:43:17 -04:00