2802db4493
correct application of the BEGIN_CAPTURE macro
2020-09-01 09:41:26 -04:00
0541996919
Merge branch 'master' into master
2020-09-01 10:59:03 +02:00
7b6924329f
make doxygen docs and code consistent
2020-08-28 20:25:38 -04:00
a216d3f5f5
Fix typo
2020-08-27 17:47:49 -04:00
096cef40a8
remove redundant use of \brief
2020-08-26 19:44:23 -04:00
2f1086dfe4
Merge branch 'python-refactor' into library-refactor
2020-08-26 19:07:44 -04:00
1ad82d7cdb
add separator comment lines
2020-08-26 19:07:08 -04:00
ed63edc9da
lammps_has_error() and lammps_get_last_error_message() are always available but dummies without exceptions enabled
2020-08-26 09:10:59 -04:00
f965786e74
refactor C library interface and add doxygen decorations
2020-08-25 11:45:07 -04:00
9bdb7b5b98
gatherscatter
2020-08-24 17:09:16 +02:00
e8fb7c7ece
big update
2020-08-24 16:54:16 +02:00
079cc123e5
Remove unused function
2020-08-10 12:27:08 -04:00
8108063f47
small bug fix for gather()
2020-07-15 12:21:03 +02:00
6c5d928358
small bug fix for gather()
2020-07-15 11:45:23 +02:00
de815ed6ba
must not pass NULL pointer now that we use const std::string references
2020-07-04 04:48:16 -04:00
2f5587da53
use std::string.empty() instead of comparing to ""
2020-06-14 17:25:20 -04:00
9ca0d01a5b
silence compiler warnings
2020-06-11 19:05:06 -04:00
04d7eacc2f
remove .c_str() in several places because it is no longer neede
2020-06-05 16:40:48 -04:00
62ee8d41f3
get rid of local buffers and snprinf()
2020-06-04 16:41:24 -04:00
9f3f53cc6b
convert Error class to accept 'const std::string &' instead of 'const char *'
2020-06-03 15:43:05 -04:00
b96058eac3
gather/scatter custom
2020-05-01 16:53:07 +02:00
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
