19a8313578
switch proc_grid to procgrid with backward compatibility for PyLammps
2024-06-18 21:13:14 -04:00
1ce94e47d8
also make "comm->ghost_velocity" accessible
2024-06-14 20:20:53 -04:00
77b610a2bd
also make comm->style, comm->layout, and comm->mode accessible through the library interface
2024-06-14 20:04:21 -04:00
514039ed62
library: add comm->procgrid to extract_global
2024-06-14 08:10:24 -06:00
e53cc86622
support extracting few more global properties and add interface to Atom::map()
2024-05-24 19:54:26 -04:00
4bd983ce6a
make warnings in scatter/gather into errors
2024-04-12 23:11:56 -04:00
2dd9560439
add notes to python versions of lammps_extract_fix() that for global data one can only retrieve scalars
2024-03-19 22:39:05 -04:00
d0e2a846b2
cosmetic
2024-03-19 12:04:06 -04:00
f8da51828a
fix memory leaks in lammps_gather*concat() functions of the library interface
2024-03-19 12:03:56 -04:00
1eeb7ab19e
update version tags for feature release
2024-02-07 05:03:20 -05:00
4082ca077e
Merge branch 'develop' into consolidate-sphere-omega-flag
...
# Conflicts:
# src/compute_temp_sphere.cpp
2024-01-25 17:57:53 -05:00
4134c82117
say more explicitly what the added function calls do
2024-01-25 12:47:06 -05:00
c7a3571974
add library interface to Variable::internal_set()
2024-01-24 03:59:29 -05:00
0d8f549e33
remove sphere_flag and replace with radius_flag and omega_flag as needed
2024-01-19 12:50:31 -05:00
dedbd8f6db
improvements from clang-tidy
2023-12-21 14:25:31 -05:00
1d25862146
update documentation for the fact that exceptions in LAMMPS are always used
2023-11-26 13:11:18 -05:00
11305107d9
update release date to 21 November 2023
2023-11-19 05:40:05 -05:00
2c670e8d44
update version strings to 17 Nov 2023
2023-11-17 08:25:44 -05:00
e431a972ad
Stop processing commands when "quit" is found instead of crashing.
...
When using the library interface for processing commands, the "quit"
command will terminate the application. Instead we intercept and just
stop processing the command buffer and print a suitable message.
Long-term, we perhaps may want to add a "QuitException" and throw that.
2023-10-27 11:06:59 -04:00
5302e39f69
avoid segfaults when accessing lammps_last_thermo()
2023-10-03 14:35:48 -04:00
2c0ff19528
allow calling lammps_last_error_message() with a NULL buffer to clear the error
2023-09-06 00:27:46 -04:00
4ca5d7eec5
fix logic error
2023-08-30 03:58:56 -04:00
ceadb04cf3
store the actual file name *after* it is written
2023-08-29 23:31:24 -04:00
c71c4d0fcd
must have a verbatim block to include .. versionadded::
2023-08-28 21:19:04 -04:00
d864b4789f
refactor variable info in Info class, make info accessible from library interface
2023-08-25 23:55:42 -04:00
401133acec
count lines during scanning for triple quotes
2023-08-25 21:17:41 -04:00
0461fe8a13
delete carriage returns instead of turning them into blanks, add final newline
2023-08-25 18:55:14 -04:00
74d76f988d
update docs
2023-08-25 17:48:28 -04:00
8f41ac1272
support loops in lammps_commands_string()
2023-08-25 17:34:32 -04:00
c7a0e5f0e1
use line splitting method that keeps empty lines and set line numbers
2023-08-24 21:23:35 -04:00
48de679a58
add support for accessing line number from cached thermo data
2023-08-24 21:22:51 -04:00
c1b5fe4e84
reimplement lammps_commands_string() library function with C++ and support for heredocs
2023-08-19 17:48:03 -04:00
8bfa0b2b04
add option to query Update::setupflag to see if thermo data is valid
2023-08-15 01:03:25 -04:00
e3fa10ee88
add deprecation note to lammps_config_has_exceptions() function
2023-08-03 17:35:05 -04:00
4ed98083e0
Merge branch 'develop' into always-exceptions
...
# Conflicts:
# src/library.cpp
2023-08-03 16:50:50 -04:00
ea5a20afc5
add missing versionchanged tags
2023-08-01 18:39:20 -04:00
f7881f4de5
add global error message buffer for exceptions creating a LAMMPS instance
2023-07-25 13:08:26 -04:00
564a8e88c1
use blanks on both sides of comparison operators not only one, remove blanks next to parenthesis
2023-07-11 10:31:16 -04:00
fc365d3d5f
Merge branch 'develop' into always-exceptions
2023-06-22 10:53:36 -04:00
4d02c6f26f
update version strings for upcoming release
2023-06-14 21:50:27 -04:00
bc87c69d60
Merge branch 'python_and_library_fixes' of github.com:rbberger/lammps into python_and_library_fixes
2023-06-11 17:48:26 -06:00
68a73f1c33
library: return atom and force styles via extract_global
2023-06-11 17:46:58 -06:00
62b388b48f
consolidate LAMMPS data type constants and enums and use the same names
2023-06-10 19:23:11 -04:00
ecf7c24e87
Avoid static int in lammps_last_thermo
2023-06-09 17:40:06 -06:00
81854cd03e
change type keyword to return a pointer to static location for better portability
2023-06-08 14:55:45 -04:00
b093f1aac1
move versionadded tags to the top, replace some missed TBD with version info
2023-06-08 13:11:19 -04:00
3f6032e80d
add python module interface to lammps_last_thermo, small consistency fixes
2023-06-08 13:05:37 -04:00
a2c968386e
include versionadded tag
2023-06-08 12:46:00 -04:00
2272d8dd20
add new library interface function to documentation
2023-06-08 09:45:12 -04:00
dd0bba6ac7
whitespace
2023-06-07 20:37:53 -04:00
