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
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
