fa373eb685
update pending version tags with planned release date
2024-08-25 16:39:13 -04:00
3321477c7f
misc doc fixes to python section
2024-08-13 16:30:33 -06:00
f197ce3165
expose new introspection to library interfaces for consistency
2024-08-07 10:37:20 -04:00
252c8483c3
make LAMMPS python module compatible with mpi4py 4.x.x
2024-08-01 03:45:45 -04:00
732786d178
use preferred comparison method
2024-07-24 08:57:47 -04:00
8d4a80729a
don't overwrite string type argument variables with their encoded version
2024-07-16 19:01:06 -04:00
3b853adaac
add lammps_extract_pair_dimension and lammps_extract_pair to library interface
2024-07-16 01:38:21 -04:00
19a8313578
switch proc_grid to procgrid with backward compatibility for PyLammps
2024-06-18 21:13:14 -04:00
514039ed62
library: add comm->procgrid to extract_global
2024-06-14 08:10:24 -06:00
fdbaf6feff
spelling fix and update false positives
2024-05-25 00:22:38 -04:00
9f0816c3ba
add support for lammps_map_atom() in python module
2024-05-24 23:50:11 -04:00
0ec86181f2
add support for 'sametag' array
2024-05-24 23:49:25 -04:00
30704d095d
support that cmdargs is used multiple times and may be bytearrays directly
2024-05-20 16:00:19 -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
1eeb7ab19e
update version tags for feature release
2024-02-07 05:03:20 -05:00
c7a3571974
add library interface to Variable::internal_set()
2024-01-24 03:59:29 -05:00
eff65ad3f3
bugfix: correctly build argv when using Python interface
2023-11-09 20:29:14 -07:00
0e7d91b611
add missing documentation
2023-06-10 07:45:52 -06:00
fe45b766c3
pylammps: make use of lammps_last_thermo
...
this now avoids parsing LAMMPS output to extract thermo data, but instead uses
the new lammps_last_thermo library function
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
fa9062a87e
make Force::special_lj and Force::special_coul accessible through the library interface
2023-03-15 18:39:32 -04:00
370c701f89
whitespace
2023-01-29 13:42:36 -05:00
14e9bb0033
Replacing arbitrary LAMMPS version with TBD in core.py
2023-01-26 16:48:49 +02:00
fae750391d
Update core.py
2023-01-25 19:53:41 +02:00
27da716852
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
248b7383c7
Merge remote-tracking branch 'github/develop' into collected-small-changes
...
# Conflicts:
# src/DIPOLE/pair_lj_cut_dipole_long.h
# src/OPENMP/fix_nvt_sllod_omp.h
# src/PHONON/fix_phonon.h
# src/SPIN/pair_spin_dipole_cut.h
# src/SPIN/pair_spin_dipole_long.h
# src/STUBS/mpi.h
# src/UEF/fix_nh_uef.h
# src/fix_nvt_sllod.h
# tools/coding_standard/homepage.py
2022-10-24 15:50:50 -04:00
3c4b0a0c04
expand homepage checker tool to check a few more folders and apply updates
2022-10-24 10:58:39 -04:00
24379d009c
flag lammps.has_package() python method as new
2022-10-14 04:48:08 -04:00
0a8dfb73da
make lammps_config_has_package() accessible in Python module
2022-10-14 04:46:32 -04:00
da2f7f6fad
Forgot to put LMP_VAR_VECTOR in the documentation
2022-09-30 20:14:40 -05:00
9183c0e1c8
Removed commented-out line now that I know it works
2022-09-30 20:02:23 -05:00
756d24ff9e
Implemented vector-style variables in C, Python, and Fortran APIs; unit test and more for Fortran/extract_variable
2022-09-30 16:02:26 -05:00
a7071fea78
Wrote docs for extract_fix,extract_variable; fixed python so it knows about string variables; doc typo fixes; part of extract_variable unit test
2022-09-29 19:28:15 -05:00
86d1aacf7e
add function to dispatch LAMMPS errors to library interfaces
2022-09-23 16:28:15 -04:00
ac615059a7
update some linewraps for 100 col limit
2022-06-20 18:15:02 -04:00
4eedfeb774
detect if LAMMPS library initialization failed and raise an exception
2022-02-12 22:43:18 -05:00
0ff3ee0227
Add and use lammps_flush_buffers() in Python interface
2022-02-04 10:42:22 -05:00
923b0cfc46
allow to override the LAMMPS dll location on windows
...
this is to work around the situation that windows
has no equivalent to LD_LIBRARY_PATH (short of augmenting %PATH%,
which is tricky for CMake before 3.20)
2022-01-30 05:13:17 -05:00
c85cdb2732
always fall back to using the .so extension if available in the LAMMPS module folder
2022-01-19 10:11:16 -05:00
008013ddfb
Explicitly check for None
2021-10-26 15:19:46 -04:00
fe9dfc6095
follow Python style guidelines
2021-10-26 14:17:31 -04:00
3044923cbf
less ambiguous tests for arguments being not None
2021-10-26 12:12:21 -04:00
f3a03d6a84
Catch ValueError instead of base exception
2021-08-06 10:21:40 -04:00
3ff096e517
Merge pull request #2848 from akohlmey/collected-small-changes
...
Collected small changes for the next patch release
2021-07-27 14:24:12 -04:00
a4ffffad33
update some version strings for library and python APIs
2021-07-26 23:10:24 -04:00
458253b452
add python interface with optional numpy support for lammps_gather_bonds()
...
unit tests are included
2021-07-26 22:40:21 -04:00
fd3be6176d
remove dead code
2021-07-23 08:36:23 -04:00
a078d1ba53
check energy and virial per atom arrays for correct size
2021-07-22 22:49:16 -04:00
