c50a8d83d1
New release date 19 November 2024
2024-11-19 02:13:54 -05:00
2ac0d065a7
step version strings for next release
2024-11-19 02:05:49 -05:00
e68851edae
fix cut-n-modify issue
2024-09-23 14:54:54 -04:00
5e15eb6949
add lammps_expand() method and make available in python
2024-09-20 00:17:06 -04:00
9d9e591b54
first try at implementing lammps_extract_atom_size()
2024-08-30 22:50:42 -04:00
a2138b79d6
Merge branch 'develop' into next_release
2024-08-28 22:12:31 -04:00
fa373eb685
update pending version tags with planned release date
2024-08-25 16:39:13 -04:00
6c13e8d053
tweak docs for better formatting
2024-08-25 00:41:26 -04:00
3c2fba1112
add support for extracting the current lattice spacing to library interface
2024-08-25 00:17:17 -04:00
661e2e74fb
make table widths explicit and tweak them to improve readability in PDF
2024-08-16 00:25:25 -04:00
298fb4eb3f
Merge branch 'doc-pdf-GClavier' of https://github.com/Bibobu/lammps into collected-small-fixes
2024-08-14 22:30:19 -04:00
a796554096
use explicit column widths and tweak them for good display in PDF. HTML is unaffected
2024-08-14 22:29:19 -04:00
bc492afe1c
tweak size of tables
2024-08-14 21:34:17 -04:00
9ab9212612
Changed docstring of lammps_create_atoms to avoid weird formatting in
...
Manual.pdf
2024-08-14 21:57:56 +02:00
c47a32206b
add versionadded tags
2024-08-07 10:47:58 -04:00
f197ce3165
expose new introspection to library interfaces for consistency
2024-08-07 10:37:20 -04:00
92b33b3c07
export git and LAMMPS version strings through library interface
2024-08-03 13:33:21 -04:00
84edc5ac81
correct documentation
2024-07-29 00:04:31 -04:00
91931f0ea2
Merge remote-tracking branch 'github/develop' into collected-small-fixes
...
# Conflicts:
# doc/src/Tools.rst
2024-07-23 17:04:36 -04:00
9fd21fa065
Remove lammps-shell tool as it has been superseded by LAMMPS-GUI
2024-07-22 06:43:10 -04:00
dc84078156
spelling
2024-07-16 19:15:31 -04:00
3b853adaac
add lammps_extract_pair_dimension and lammps_extract_pair to library interface
2024-07-16 01:38:21 -04:00
f8a7fc787c
correct documentation and simplify extracting vector length
2024-06-29 21:32:37 -04:00
b84c09d30e
update version tags for next feature release
2024-06-25 13:30:38 -04:00
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
