6cd1b45a49
recover compilation with -DLAMMPS_BIGBIG
2020-04-29 17:12:58 -04:00
1cd5db683f
typo..
2020-04-20 19:59:26 +02:00
0f8669c51d
updated_extract_atom
2020-04-20 19:55:29 +02:00
4da1ba749f
removed changes to atom.cpp
2020-04-20 19:42:04 +02:00
0ea2eabbb2
start of clean up
2020-04-17 18:11:59 +02:00
6cbd61d929
working with library interface
2020-04-14 21:11:32 +02:00
430f2ae6aa
getting there
2020-04-13 19:28:43 +02:00
39799c62fc
update fork
2020-04-13 10:48:20 +02:00
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
475b7dc4f4
provide access to number of local data rows for fixes
2020-03-07 10:58:35 -05:00
6f1d913e7e
simplify library interface code to extract peratom or local data from computes
2020-03-07 10:57:51 -05:00
7e92c2e0ee
Add more detailed code documentation
2019-11-13 14:30:13 -05:00
69854eab42
Expose Neighbor lists via library interface
2019-09-12 13:46:05 -04:00
b79e5401d4
Increase string buffer size to 128
2019-08-20 16:55:36 -06:00
f4254cba09
Use snprintf instead of sprintf
2019-08-20 16:47:43 -06:00
7beb2a53f2
Add missing comment
2019-08-20 14:12:14 -06:00
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
64b682b9f9
library compilation fix for clang with exceptions and -DLAMMPS_BIGBIG
2019-08-01 13:40:50 -04:00
083841ab2a
another compilation fix
2019-08-01 13:34:05 -04:00
73d2b824bd
fix compilation issue of library.cpp with exceptions enabled
2019-08-01 13:31:13 -04:00
256531a29a
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -04:00
96744c4933
more include file cleanup
2019-06-30 15:53:17 -04:00
646d833027
USER-PAFI
2019-05-22 10:29:29 +02:00
3eab343821
give access to LAMMPS object and wrap in macros for optional exception handling
2019-04-02 11:49:08 -04:00
fd7c680654
the lammps_gather_atom*() and lammps_scatter_atom() library functions are not compatible with -DLAMMPS_BIGBIG. divert to dummy functions resulting in error exists.
2019-04-02 11:39:46 -04:00
b38033bc59
Fixed bug in lammps_scatter_atoms_subset...
...
- ids was ignored for the single-value integer arrays (e.g. type, id, ...)
2019-02-21 01:07:46 +01:00
4ec05a3389
remove some more trailing whitespace
2018-12-01 08:14:02 -05:00
054abe280e
squash some more compiler warnings
2018-08-29 14:55:36 -04:00
71bc72ec13
formatting: add additional space to avoid bad syntax highlights
2018-08-27 22:13:43 -04:00
38a998c03c
Fix misc. warnings ( #1076 )
2018-08-24 14:58:28 -06:00
e9bc939098
Fix more unused parameter warnings ( #1076 )
2018-08-23 12:22:44 -06:00
19f81e0802
Add library functions for accessing LAMMPS configuration
2018-06-25 23:56:18 -04:00
b7210e931c
more cosmetic changes to silence pedantic warnings
2018-05-04 22:34:20 -04:00
749f1ff407
Merge pull request #875 from akohlmey/collected-small-fixes
...
Collected small changes and bug fixes for the next patch release
2018-05-03 11:28:00 -06:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -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
b571f5423a
Merge pull request #850 from lammps/addlib
...
a few new lib interface methods
2018-03-27 14:39:16 -06:00
d14c16a47c
a few new lib interface methods
2018-03-23 13:34:22 -06:00
8e5d3802ad
avoid possible memory leak
2018-03-16 19:11:30 -04:00
59dbb49cf9
remove trailing whitespace
2018-03-16 12:37:27 -04:00
ee862d8bf5
replace leading tabs
2018-03-16 12:34:33 -04:00
eadac15466
avoid multiple calls to delete [] on the same pointer.
...
thanks to @ExHP for pointing out this issue
2018-02-28 14:02:16 +01:00
0003bb6766
merge capture regions, so the library interface code can compiled with exceptions
2018-02-23 14:20:39 +01:00
378c5071bf
protect library interface from issuing lammps commands during run and minimize
2018-02-12 14:26:05 -05:00
6b2d321d18
Add missing globals in library interface
2017-09-04 19:57:02 -04:00
092806ad4f
no need for special whitespace handling in library interface
2017-05-30 07:55:48 -04:00
4ae314731d
must not use strtok() in library function as it is not re-entrant and may be used inside LAMMPS commands
2017-05-30 07:42:10 -04:00
443ea13eff
add image flag packing/unpacking to library/python interface
2017-03-28 02:05:05 -04:00
44841f6891
fix ave/chunk fixes, 2d disc option, fix_modify dynamic/dof
2017-03-23 15:31:27 -06:00
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
