4a58be05fa
simplify
2025-06-26 14:42:13 -04:00
af9a3d933b
make consistent for both branches
2025-06-24 22:15:04 -04:00
249c6d6de9
add emacs local variable tweaks and add some missing docstrings
2025-06-23 16:51:33 -04:00
8dff25296b
restore pylammps.py
2025-06-20 14:42:52 -04:00
3f6dfa27bd
apply pylint and refactor accordingly
2025-06-18 06:51:17 -04:00
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
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
274f86b142
Merge branch 'develop' into python-lint
2024-09-05 04:03:06 -04:00
3321477c7f
misc doc fixes to python section
2024-08-13 16:30:33 -06:00
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
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
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
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
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
acaa2b7f9b
pylammps: update email
2023-06-10 11:35:36 -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
3c4b0a0c04
expand homepage checker tool to check a few more folders and apply updates
2022-10-24 10:58:39 -04:00
1aaa9ca4ae
Added documentation for verbose option
2022-05-24 12:02:34 +02:00
b66702c285
Added verbose class option + removed empty output lines
2022-05-24 11:37:44 +02:00
0ff3ee0227
Add and use lammps_flush_buffers() in Python interface
2022-02-04 10:42:22 -05:00
22efbaf977
Output Capture has to replace FD 1 to work properly in Jupyter
2022-02-03 16:24:43 -05:00
050ce421e9
PyLammps: alternative OutputCapture using tempfiles
2022-02-03 16:24:43 -05:00
36c1db820f
Add command styles to PyLammps auto-completion
2022-02-03 15:44:55 -05:00
41da32d7de
Use modernized LAMMPS Python interface instead of output parsing for Atom properties
2022-02-03 15:44:55 -05:00
008013ddfb
Explicitly check for None
2021-10-26 15:19:46 -04:00
d09851e695
Improve MPI support in PyLammps
2021-09-09 21:47:08 -04:00
4eeb90d135
fix PyLammps parser issue with parsing info command output
2021-09-09 21:12:28 -04:00
6d292b1bf2
small tweaks
2021-07-16 14:51:27 -04:00
2e6a0112d3
update URLs in some more files
2021-05-24 16:19:37 -04:00
ecc9658cca
Add context manager code to PyLammps
2021-05-10 19:19:26 -04:00
