[](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
```
IPSuite relies on third-party ML packages. As these often come with different,
sometimes incompatible requirements, an `ipsuite` installation is barebones. If
you want to run your favorite ML code but are encountered with an import error,
please install the package manually. You can look at the `pyproject.toml` to
find the packages `ipsuite` is tested against.
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},
}
```
Raw data
{
"_id": null,
"home_page": null,
"name": "ipsuite",
"maintainer": null,
"docs_url": null,
"requires_python": "<3.12,>=3.10",
"maintainer_email": null,
"keywords": "data-version-control, machine-learning, reproducibility, interatomic potentials",
"author": "zincwarecode",
"author_email": "zincwarecode@gmail.com",
"download_url": "https://files.pythonhosted.org/packages/9d/ea/cb1bafc98404f912dc07c9fa10fbe7b486e7e08c49d3d54506807898ed7f/ipsuite-0.1.3.tar.gz",
"platform": null,
"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\nIPSuite relies on third-party ML packages. As these often come with different,\nsometimes incompatible requirements, an `ipsuite` installation is barebones. If\nyou want to run your favorite ML code but are encountered with an import error,\nplease install the package manually. You can look at the `pyproject.toml` to\nfind the packages `ipsuite` is tested against.\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",
"bugtrack_url": null,
"license": "License :: OSI Approved :: Eclipse Public License 2.0 (EPL-2.0)",
"summary": "A suite of tools for machine learned interatomic potentials.",
"version": "0.1.3",
"project_urls": {
"documentation": "https://ipsuite.readthedocs.io",
"repository": "https://github.com/zincware/ipsuite"
},
"split_keywords": [
"data-version-control",
" machine-learning",
" reproducibility",
" interatomic potentials"
],
"urls": [
{
"comment_text": "",
"digests": {
"blake2b_256": "270b4f231639dc7079c81bf03291b3ddf740c6f7a51351d60201f854f0829bd2",
"md5": "265701526d2ca7a898879c10f2c7904b",
"sha256": "01624a98afdbac716500e355437d88438a93cf53596997e0251f7c133efb26ee"
},
"downloads": -1,
"filename": "ipsuite-0.1.3-py3-none-any.whl",
"has_sig": false,
"md5_digest": "265701526d2ca7a898879c10f2c7904b",
"packagetype": "bdist_wheel",
"python_version": "py3",
"requires_python": "<3.12,>=3.10",
"size": 107966,
"upload_time": "2024-08-08T20:37:48",
"upload_time_iso_8601": "2024-08-08T20:37:48.613552Z",
"url": "https://files.pythonhosted.org/packages/27/0b/4f231639dc7079c81bf03291b3ddf740c6f7a51351d60201f854f0829bd2/ipsuite-0.1.3-py3-none-any.whl",
"yanked": false,
"yanked_reason": null
},
{
"comment_text": "",
"digests": {
"blake2b_256": "9deacb1bafc98404f912dc07c9fa10fbe7b486e7e08c49d3d54506807898ed7f",
"md5": "b922ccca02e9fedf76fcbc635a93a29c",
"sha256": "a496b82987d6e3bdfe01d9d36c5124e4ac292761c2ab0fce4eafb261629975ba"
},
"downloads": -1,
"filename": "ipsuite-0.1.3.tar.gz",
"has_sig": false,
"md5_digest": "b922ccca02e9fedf76fcbc635a93a29c",
"packagetype": "sdist",
"python_version": "source",
"requires_python": "<3.12,>=3.10",
"size": 81138,
"upload_time": "2024-08-08T20:37:50",
"upload_time_iso_8601": "2024-08-08T20:37:50.142149Z",
"url": "https://files.pythonhosted.org/packages/9d/ea/cb1bafc98404f912dc07c9fa10fbe7b486e7e08c49d3d54506807898ed7f/ipsuite-0.1.3.tar.gz",
"yanked": false,
"yanked_reason": null
}
],
"upload_time": "2024-08-08 20:37:50",
"github": true,
"gitlab": false,
"bitbucket": false,
"codeberg": false,
"github_user": "zincware",
"github_project": "ipsuite",
"travis_ci": false,
"coveralls": false,
"github_actions": true,
"lcname": "ipsuite"
}
JSON
