2b718d3b86
add interface to lammps_set_show_error()
2025-03-23 22:20:34 -04:00
aabfef6d0b
update packaging to conform with suggested packaging changes
2025-03-23 22:20:02 -04:00
ee78e3e201
add -f option to install.py to install into externally-managed environments
2025-03-19 03:14:34 -04:00
89abf65751
python: remove unused import in core.py
2025-02-15 00:36:06 -07:00
314d0a0e61
only support Python version 3.6 or later. Update and correct docs and README
2025-02-08 05:54:26 -05:00
c10219da9e
Merge pull request #4451 from akohlmey/next_release
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Step version strings for next feature release
2025-02-04 13:31:31 -05:00
a01ac8c907
use byref() instead of pointer() to pass pointers to ctypes objects to C
2025-02-03 22:18:17 -05:00
995d6ab41f
Merge branch 'develop' into next_release
2025-02-03 17:55:37 -05:00
72542c1619
python: numpy wrapper returns None in error cases
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lammps.numpy wrapper functions will now return None in error cases instead of
throwing exception with NULL pointer access errors. If nelem or dimension is zero
it will return an empty numpy array with the correct shape.
2025-01-30 16:00:01 -07:00
030ad0d5af
set version string to 4Feb2025
2025-01-30 17:22:28 -05:00
48893236ec
Merge pull request #4380 from rbberger/python_computes
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Python and library API changes for computes
2025-01-30 14:21:25 -05:00
0fde98cfbc
use POINTER() captitalization consistently
2025-01-27 11:17:04 -05:00
21bbd69b3c
remove dead code
2025-01-21 22:41:12 -05:00
2c82ce8142
library: update new function signatures to use void* instead of bigint
2025-01-19 16:06:33 -07:00
a50343077d
Merge remote-tracking branch 'github/develop' into python_computes
2025-01-14 00:53:19 -05:00
be048fc636
cosmetic changes
2025-01-13 16:01:18 -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
686326a999
Merge remote-tracking branch 'github/develop' into collected-small-changes
2025-01-13 01:05:48 -05:00
d692a99e4d
print PyLammps deprecation warning only once and only from MPI rank 0
2025-01-13 00:04:14 -05:00
dd6fea3fcd
Merge branch 'develop' into cmake-cpp-std-deprecation
2025-01-12 23:54:50 -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
994a631150
add "post no" for single-shot runs
2025-01-11 17:43:05 -05:00
754aa1c73f
python: doc and example updates
2024-12-12 23:27:07 -07:00
24a4ff78b6
python: update examples and docs
2024-12-12 23:27:07 -07:00
9da58b3ffc
python: deprecated pylammps interface
2024-12-10 20:47:22 -07:00
74e449605a
add warning to PyLammps that it will be removed soon
2024-10-15 14:48:30 -04:00
3905cfd0a6
avoid memory leak
2024-09-20 00:58:40 -04:00
5e15eb6949
add lammps_expand() method and make available in python
2024-09-20 00:17:06 -04:00
6214182fd0
remove unused imports, reformat
2024-09-06 21:06:01 -04:00
04ff7b4736
add missing import
2024-09-05 04:18:23 -04:00
79dc5ee130
Merge branch 'python-lint' into collected-small-changes
2024-09-05 04:04:52 -04:00
274f86b142
Merge branch 'develop' into python-lint
2024-09-05 04:03:06 -04:00
29cd430da6
no longer need the warnings module since the deprecated functions were removed
2024-09-04 23:09:10 -04:00
0cdf8f2658
swap rows/cols for less confusion
2024-08-30 23:16:37 -04:00
9d9e591b54
first try at implementing lammps_extract_atom_size()
2024-08-30 22:50:42 -04:00
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
75b09ed143
discuss in more detail MPI support in PyLammps. Some small improvements in MPI support
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MPI related changes are:
- Raise exception in PyLammps.eval() if called from MPI rank
- Print (some) informational and warning messages only from MPI rank 0
2024-07-30 11:27:31 -04:00
870306dd04
use preferred comparison method
2024-07-25 08:49:03 -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
ee0dd80cbe
fix another typo
2024-06-15 06:17:13 -04:00
9b52f66a5a
fix typos
2024-06-15 05:55:45 -04:00
cb3aa07287
update PyLammps to use added properties directly instead of parsing them.
2024-06-14 20:21:19 -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
