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
...
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
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
38874c5aaa
make more consistent
2024-04-18 00:27:38 -04:00
d16d3ee02b
replace wildcard imports with explicit ones
2024-04-18 00:21:53 -04:00
6683976ce0
use explicit imports instead of wildcards
2024-04-17 04:45:16 -04:00
d45a00031b
update a couple more pending version strings
2024-04-17 00:41:45 -04:00
1924a06466
Merge branch 'develop' into collected-small-changes
...
# Conflicts:
# python/lammps/pylammps.py
2024-04-15 17:21:38 -04:00
e4a7b193aa
whitespace
2024-04-14 21:11:03 -04:00
f6992c0d34
doc: 3 py:meth:PyLammps.append_cmd_history()
...
Co-authored-by: Axel Kohlmeyer <akohlmey@gmail.com >
2024-04-15 09:00:24 +08:00
bad5fcc9c4
doc: 2 py:meth:PyLammps.append_cmd_history()
...
Co-authored-by: Axel Kohlmeyer <akohlmey@gmail.com >
2024-04-15 09:00:05 +08:00
90c8c3c551
doc: py:meth:PyLammps.append_cmd_history()
...
Co-authored-by: Axel Kohlmeyer <akohlmey@gmail.com >
2024-04-15 08:59:02 +08:00
962219a446
make PyLammps mass property compatible with per-atom masses.
2024-04-14 18:27:17 -04:00
18d45d1ff0
pylammps: fix get atom.mass by atom.type
2024-04-14 18:17:36 -04:00
cc721816df
pylammps: append_cmd_history
2024-04-14 17:17:36 +08:00
db1598fb08
pylammps: fix get atom.mass by atom.type
2024-04-14 17:02:23 +08:00
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
beea2a6ee1
Merge branch 'develop' into collected-small-fixes
2023-11-10 10:57:08 -05:00
eff65ad3f3
bugfix: correctly build argv when using Python interface
2023-11-09 20:29:14 -07:00
5f2f120b4b
improve help and error messages
2023-10-24 10:39:49 -04:00
88644306cd
add sanity check on path to LAMMPS python package folder
2023-10-24 10:39:30 -04:00
949f93b588
clarify the documentation for the extract_atom numpy wrapper
2023-08-23 20:02:23 -04:00
9999f775cc
address CodeQL issue
2023-08-23 03:03:19 -04:00
2af8842877
whitespace
2023-08-18 06:40:51 -04:00
