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
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
cdbbe33933
Made check incase PyTorch didn't define the device
2023-08-14 09:36:56 +02:00
d23cebf9f1
must copy wheel to olddir when -w flag is not given
2023-07-03 09:53:59 -04:00
70823cac50
remove dead code
2023-06-17 23:30:36 -04:00
64508e08aa
pylammps: use library API to return available groups
2023-06-12 22:49:40 -06:00
d7ecf41ff6
pylammps: use library API for variable access
2023-06-12 22:49:40 -06:00
2f7c3bf959
pylammps: reduce dependency to info command output
2023-06-12 22:49:34 -06:00
bc87c69d60
Merge branch 'python_and_library_fixes' of github.com:rbberger/lammps into python_and_library_fixes
2023-06-11 17:48:26 -06:00
62b388b48f
consolidate LAMMPS data type constants and enums and use the same names
2023-06-10 19:23:11 -04:00
acaa2b7f9b
pylammps: update email
2023-06-10 11:35:36 -06:00
0e7d91b611
add missing documentation
2023-06-10 07:45:52 -06:00
235e98ee6a
pylammps: only capture all thermo if PYTHON package is enabled
2023-06-09 17:40:06 -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
