9a60dbbf31
apply version tag
2024-07-24 09:35:12 -04:00
e699ced7bd
make PyLammps mass property compatible with per-atom masses.
2024-04-14 18:27:55 -04:00
6baa2f432c
pylammps: fix get atom.mass by atom.type
2024-04-14 18:27:42 -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
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
9e188a3818
Clean up imports
2020-12-15 16:19:23 -05:00
b390c1e3d3
Split lammps.py into core.py and pylammps.py
2020-12-15 16:15:16 -05:00
