[](https://zntrack.readthedocs.io/en/latest/)
[](https://github.com/zincware)
[](https://ipsuite.readthedocs.io/en/latest/?badge=latest)
[](https://pubs.acs.org/doi/10.1021/acs.jpcb.3c07187)
[](https://badge.fury.io/py/ipsuite)
# 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
[](https://mybinder.org/v2/gh/zincware/IPSuite/HEAD)
```python
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:
```sh
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:
```sh
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.
```bibtex
@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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"description": "\n[](https://zntrack.readthedocs.io/en/latest/)\n[](https://github.com/zincware)\n[](https://ipsuite.readthedocs.io/en/latest/?badge=latest)\n[](https://pubs.acs.org/doi/10.1021/acs.jpcb.3c07187)\n[](https://badge.fury.io/py/ipsuite)\n\n# IPS - The Inter Atomic Potential Suite\n\n\n\nIPS provides you with tools to generate Machine Learned Interatomic Potentials.\nYou can find the documentation at https://ipsuite.readthedocs.io\n\nInstall the package to get started or check out an interactive notebook\n[](https://mybinder.org/v2/gh/zincware/IPSuite/HEAD)\n\n```python\npip install ipsuite\n```\n\nExamples can be found at:\n\n- https://dagshub.com/PythonFZ/IPS-Examples/src/intro/main.ipynb\n- https://dagshub.com/PythonFZ/IPS-Examples/src/graph/main.ipynb\n- https://dagshub.com/PythonFZ/IPS-Examples/src/modify_graph/main.ipynb\n\n# Docker Image\n\nWe provide an IPSuite docker image for Linux that includes the `apax`, `mace`\nand `gap` MLPs. You can use IPSuite directly from within the image by calling:\n\n```sh\ndocker run -it -v \"$(pwd):/app\" --gpus all pythonf/ipsuite dvc repro\ndocker run -it -v \"$(pwd):/app\" --gpus all pythonf/ipsuite python\ndocker run -it -v \"$(pwd):/app\" --gpus all pythonf/ipsuite zntrack list\ndocker run -it -v \"$(pwd):/app\" --gpus all --rm -p 8888:8888 pythonf/ipsuite jupyter lab --ip=0.0.0.0 --port=8888 --allow-root\n```\n\n## Fix Permission Issues\n\nRunning `dvc repro` via the docker container will create files owned by\n`root:root`. If you solely use docker this will not cause any issues. If you\nswitch between docker and a `dvc` version on your host system, you might\nencounter permission errors. You can resolve them, by changing the ownership of\nthe files. You can do this via the host `chown \"$(id -u):$(id -g)\" -R .` or from\ninside the docker container:\n\n```sh\necho $(id -u):$(id -g)\ndocker run -it -v \"$(pwd):/app\" pythonf/ipsuite /bin/bash\naddgroup --gid $GROUP_ID user\nadduser --disabled-password --gecos '' --uid $USER_ID --gid $GROUP_ID user\nchown user:user -R .\n```\n\n# References\n\nIf you use IPSuite in your research and find it helpful please consider citing\nus.\n\n```bibtex\n@article{zillsCollaborationMachineLearnedPotentials2024,\n title = {Collaboration on {{Machine-Learned Potentials}} with {{IPSuite}}: {{A Modular Framework}} for {{Learning-on-the-Fly}}},\n shorttitle = {Collaboration on {{Machine-Learned Potentials}} with {{IPSuite}}},\n author = {Zills, Fabian and Sch\u00e4fer, Moritz Ren\u00e9 and Segreto, Nico and K\u00e4stner, Johannes and Holm, Christian and Tovey, Samuel},\n date = {2024-04-03},\n journaltitle = {The Journal of Physical Chemistry B},\n shortjournal = {J. Phys. Chem. B},\n publisher = {American Chemical Society},\n issn = {1520-6106},\n doi = {10.1021/acs.jpcb.3c07187},\n}\n\n@misc{zillsZnTrackDataCode2024,\n title = {{{ZnTrack}} -- {{Data}} as {{Code}}},\n author = {Zills, Fabian and Sch{\\\"a}fer, Moritz and Tovey, Samuel and K{\\\"a}stner, Johannes and Holm, Christian},\n year = {2024},\n eprint={2401.10603},\n archivePrefix={arXiv},\n}\n```\n",
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