pylammpsmpi
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pyiron
Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook
I started a couple of pull requests to achieve this: * https://github.com/pyiron/pylammpsmpi/pull/197 * https://github.com/pyiron/pylammpsmpi/pull/195 So far I was able to increase the coverage from 53% to 79%. @srmnitc Do you...
With the latest version, 0.2.13, the interactive lammps sessions work, but don't properly clean up. Running the snippet below never finishes (on the cmti cluster) ```python from pylammpsmpi import LammpsLibrary...
@srmnitc I updated the documentation on https://pylammpsmpi.readthedocs.io/ feel free to take a look and modify it as you see fit.
There are three things we learned so far: * using `zmq` simplifies the communication between the primary process and the subprocess. * with `__getattribute__()` we can overwrite the functions of...
@jan-janssen If lammps throws an error due to a wrong command or so, it is not communicated back to the main process. Is there a good way to do this?
Bumps [pympipool](https://github.com/pyiron/pympipool) from 0.8.1 to 0.8.2. Release notes Sourced from pympipool's releases. pympipool 0.8.2 What's Changed Test checks separately by @jan-janssen in pyiron/pympipool#318 Create CODEOWNERS by @jan-janssen in pyiron/pympipool#319 docs:...
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As implemented in https://github.com/lammps/lammps/pull/3984
## Summary by CodeRabbit - **New Features** - Introduced an optional parameter `use_srun` to enhance control over task execution in simulation environments. This allows users to optionally utilize `srun` for...
Bumps [scipy](https://github.com/scipy/scipy) from 1.13.0 to 1.13.1. Commits See full diff in compare view [](https://docs.github.com/en/github/managing-security-vulnerabilities/about-dependabot-security-updates#about-compatibility-scores) Dependabot will resolve any conflicts with this PR as long as you don't alter...