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
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
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
65964f3b31
Add error check to lammps_gather_atoms/lammps_scatter_atoms in library.cpp
2017-03-09 16:49:07 -05:00
3a054d1a82
Fix more typos in src files
2017-03-07 00:55:01 -05:00
3d40b51708
remove unused variable
2017-01-25 15:24:52 -07:00
