jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity
15,606 Commits 9 Branches 198 Tags 1.1 GiB
Commit Graph

55 Commits

Author SHA1 Message Date
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
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
Richard Berger 0b5a2e199d Add way of getting correct ctypes integer type for bigint, tagint, and imageint 2017-09-04 20:01:31 -04:00
Richard Berger 09bb687918 Correct indentation 2017-09-04 20:01:04 -04:00
Richard Berger bb3ee752e5 Added optional numpy access to atom data 
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
Richard Berger 71553cf732 Fix PyLammps regression after output.cpp change 2017-07-31 13:53:41 -06:00
Richard Berger 9a027a01da Add Python 3 compatibility to PYTHON package 2017-04-11 20:24:42 -04:00
Richard Berger 79cae51156 Document property 'uses_exceptions' of Python interface 2017-03-15 22:20:30 -04:00
Richard Berger a210867025 Fixes lammps_create_atoms library function and its Python interface variant 
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
Richard Berger 0262a54ecf Fix Python 3 compatibility by encoding strings passed as c_char_p 2017-03-15 22:00:43 -04:00
Steve Plimpton d9891abdf4 new library functions 2016-10-27 09:34:04 -06:00
Steve Plimpton 2106dce2b3 new fix halt command, other sundry small bug fixes 2016-10-18 13:11:40 -06:00
Axel Kohlmeyer 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
Richard Berger e2caf5c105 Fix code path which allows passing a C++ ptr to PyLammps 2016-10-04 13:57:21 -04:00
Richard Berger 91be47a0d0 Revert type checking commit from July 
0aebb2eabe
 2016-10-04 11:43:12 -04:00
sjplimp f718c54430 sync with GH 
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
sjplimp 484122b8b6 sync with GH 
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
sjplimp 159d722cc2 removing searchindex.js 
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
sjplimp 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
sjplimp 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
sjplimp 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
sjplimp 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
sjplimp 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
sjplimp 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
sjplimp 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
sjplimp 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
sjplimp 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
sjplimp 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
sjplimp 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
sjplimp 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
sjplimp 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
sjplimp 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
sjplimp 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
sjplimp 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
sjplimp d4215d8844 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8675 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-08-16 21:16:03 +00:00
sjplimp 7f5e8cb896 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8656 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-08-14 20:13:20 +00:00
sjplimp 9bb3b04ec4 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8633 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-08-13 22:27:24 +00:00
sjplimp 8df0f9c2e6 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8631 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-08-13 22:13:23 +00:00