A suite of tools for machine learned interatomic potentials.
Project description
IPS - The Inter Atomic Potential Suite
IPS provides you with tools to generate Machine Learned Interatomic Potentials. You can find the documentation at https://ipsuite.readthedocs.io
Install the package to get started or check out an interactive notebook
pip install ipsuite
Examples can be found at:
- https://dagshub.com/PythonFZ/IPS-Examples/src/intro/main.ipynb
- https://dagshub.com/PythonFZ/IPS-Examples/src/graph/main.ipynb
- https://dagshub.com/PythonFZ/IPS-Examples/src/modify_graph/main.ipynb
Docker Image
We provide an IPSuite docker image for Linux that includes the apax
, mace
and gap
MLPs. You can use IPSuite directly from within the image by calling:
docker run -it -v "$(pwd):/app" --gpus all pythonf/ipsuite dvc repro
docker run -it -v "$(pwd):/app" --gpus all pythonf/ipsuite python
docker run -it -v "$(pwd):/app" --gpus all pythonf/ipsuite zntrack list
docker run -it -v "$(pwd):/app" --gpus all --rm -p 8888:8888 pythonf/ipsuite jupyter lab --ip=0.0.0.0 --port=8888 --allow-root
Fix Permission Issues
Running dvc repro
via the docker container will create files owned by
root:root
. If you solely use docker this will not cause any issues. If you
switch between docker and a dvc
version on your host system, you might
encounter permission errors. You can resolve them, by changing the ownership of
the files. You can do this via the host chown "$(id -u):$(id -g)" -R .
or from
inside the docker container:
echo $(id -u):$(id -g)
docker run -it -v "$(pwd):/app" pythonf/ipsuite /bin/bash
addgroup --gid $GROUP_ID user
adduser --disabled-password --gecos '' --uid $USER_ID --gid $GROUP_ID user
chown user:user -R .
References
If you use IPSuite in your research and find it helpful please consider citing us.
@article{zillsCollaborationMachineLearnedPotentials2024,
title = {Collaboration on {{Machine-Learned Potentials}} with {{IPSuite}}: {{A Modular Framework}} for {{Learning-on-the-Fly}}},
shorttitle = {Collaboration on {{Machine-Learned Potentials}} with {{IPSuite}}},
author = {Zills, Fabian and Schäfer, Moritz René and Segreto, Nico and Kästner, Johannes and Holm, Christian and Tovey, Samuel},
date = {2024-04-03},
journaltitle = {The Journal of Physical Chemistry B},
shortjournal = {J. Phys. Chem. B},
publisher = {American Chemical Society},
issn = {1520-6106},
doi = {10.1021/acs.jpcb.3c07187},
}
@misc{zillsZnTrackDataCode2024,
title = {{{ZnTrack}} -- {{Data}} as {{Code}}},
author = {Zills, Fabian and Sch{\"a}fer, Moritz and Tovey, Samuel and K{\"a}stner, Johannes and Holm, Christian},
year = {2024},
eprint={2401.10603},
archivePrefix={arXiv},
}
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