|
|
030ad0d5af
|
set version string to 4Feb2025
|
2025-01-30 17:22:28 -05:00 |
|
|
|
a242511ce7
|
avoid segfaults
|
2025-01-27 11:16:27 -05:00 |
|
|
|
3a986fb50d
|
Merge remote-tracking branch 'github/develop' into python_computes
|
2025-01-27 11:15:42 -05:00 |
|
|
|
e4dbfee498
|
replace fmt::print() with utils::print()
|
2025-01-23 00:11:31 -05:00 |
|
|
|
2c82ce8142
|
library: update new function signatures to use void* instead of bigint
|
2025-01-19 16:06:33 -07:00 |
|
|
|
e682f3d3e5
|
work on docs
|
2025-01-14 01:19:25 -05:00 |
|
|
|
783d21c19b
|
these functions do not create errors or throw exceptions
|
2025-01-14 00:55:48 -05:00 |
|
|
|
a50343077d
|
Merge remote-tracking branch 'github/develop' into python_computes
|
2025-01-14 00:53:19 -05:00 |
|
|
|
663f812799
|
fix inconsistent backquotes
|
2025-01-13 19:05:04 -05:00 |
|
|
|
1d1320f648
|
Merge remote-tracking branch 'origin/develop' into python_computes
|
2025-01-13 10:51:33 -07:00 |
|
|
|
83a73ba0b9
|
library: add API for compute clearstep and addstep
|
2025-01-13 10:51:19 -07:00 |
|
|
|
0aadc4cf46
|
use mutex to avoid race condition when accessing thermo data during run
|
2025-01-12 23:27:17 -05:00 |
|
|
|
85dec585a6
|
add tests for lammps_eval() and its python counterpart
|
2025-01-12 14:49:07 -05:00 |
|
|
|
dce1231052
|
add a lammps_eval() function to the C library interface and all derived wrappers
|
2025-01-12 00:39:18 -05:00 |
|
|
|
fb33541961
|
use command-line consistently where applicable and drop "line" where not
|
2024-12-27 04:03:41 -05:00 |
|
|
|
861b1fb16f
|
small doxygen updates
|
2024-12-14 21:40:47 -05:00 |
|
|
|
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 |
|
