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
69a92a3e00
apply some codeql recommendations
...
- remove unused imports
- avoid overlaps of variable names with keywords
- make some exception processing more explicit
2021-05-09 19:52:31 -04:00
644b61cd1f
Add __dir__() to Atom class
2021-03-16 14:21:19 -04:00
a8597de4be
Add __dir__() to variable_set
2021-03-16 14:04:24 -04:00
f467832e0f
Make PyLammps command history feature optional
...
PyLammps so far has been saving a history for every executed command. This was
originally added to allow writing out the commands of interactive PyLammps
sessions as regular input scripts.
This commit disables this history by default, which avoids the small, but
rising memory consumption over time. It can be enabled and disabled with the
enable_cmd_history property. There is also now a method to clear the history
at any time.
2021-02-22 01:29:50 -05:00
6e43ccf32b
Fixed bug in get_thermo_data where columns is set to None instead of an empty list
2021-01-27 19:41:24 -05:00
