======================
SEAMM TorchANI Plug-in
======================
.. image:: https://img.shields.io/github/issues-pr-raw/molssi-seamm/torchani_step
:target: https://github.com/molssi-seamm/torchani_step/pulls
:alt: GitHub pull requests
.. image:: https://github.com/molssi-seamm/torchani_step/workflows/CI/badge.svg
:target: https://github.com/molssi-seamm/torchani_step/actions
:alt: Build Status
.. image:: https://codecov.io/gh/molssi-seamm/torchani_step/branch/master/graph/badge.svg
:target: https://codecov.io/gh/molssi-seamm/torchani_step
:alt: Code Coverage
.. image:: https://github.com/molssi-seamm/torchani_step/workflows/CodeQL/badge.svg
:target: https://github.com/molssi-seamm/torchani_step/security/code-scanning
:alt: Code Quality
.. image:: https://github.com/molssi-seamm/torchani_step/workflows/Release/badge.svg
:target: https://molssi-seamm.github.io/torchani_step/index.html
:alt: Documentation Status
.. image:: https://img.shields.io/pypi/v/torchani_step.svg
:target: https://pypi.python.org/pypi/torchani_step
:alt: PyPi VERSION
A SEAMM plug-in for TorchANI
* Free software: BSD-3-Clause
* Documentation: https://molssi-seamm.github.io/torchani_step/index.html
* Code: https://github.com/molssi-seamm/torchani_step
Features
--------
* Please edit this section!
Acknowledgements
----------------
This package was created with the `molssi-seamm/cookiecutter-seamm-plugin`_ tool, which
is based on the excellent Cookiecutter_.
.. _Cookiecutter: https://github.com/audreyr/cookiecutter
.. _`molssi-seamm/cookiecutter-seamm-plugin`: https://github.com/molssi-seamm/cookiecutter-seamm-plugin
Developed by the Molecular Sciences Software Institute (MolSSI_),
which receives funding from the `National Science Foundation`_ under
award CHE-2136142.
.. _MolSSI: https://molssi.org
.. _`National Science Foundation`: https://www.nsf.gov
=======
History
=======
2024.3.10 -- Added RMSD for optimization and timing information
* Added the RMSD between the initial and final structure for optimization.
* Generally improved the output.
* Added more properti4es to results that can be saved.
* Updated installation to work with latest SEAMM installer.
2024.2.7 -- Bugfix: handling of configurations and gradients
* The code handled configurations incorrectly.This has been fixed.
* The gradients were not output correctly, causing problems in e.g the Structure
and Thermochemistry steps.
* Changed logging at the INFO level to DEBUG to clean up the output of geomeTRIC.
2024.10.15 -- Bugfix: error if used in a loop and previous directories deleted.
* The code crashed if called with a loop in the flowchart, and the last directory of
a previous loop iteration was deleted before running the next iteration.
2024.5.12.1 -- Fixed problem with commandline in Docker
* There was a problem in the commandline for running TorchANI in a Docker container.
2024.5.12 -- Added support for Docker and for Energy Scan
* Creating images for Docker automatically on release
* Added the energy and gradients for output to JSON for e.g. Energy Scan
2023.2.28 -- Initial version!
* Handles energy and optimization.
* ANI-1x, ANI-1ccx, and ANI-2x models
2023.1.17 (2023-01-17)
* Plug-in created using the SEAMM plug-in cookiecutter.
Raw data
{
"_id": null,
"home_page": "https://github.com/molssi-seamm/torchani_step",
"name": "torchani-step",
"maintainer": null,
"docs_url": null,
"requires_python": null,
"maintainer_email": null,
"keywords": "SEAMM, SEAMMplugin, flowchart",
"author": "Paul Saxe",
"author_email": "psaxe@molssi.org",
"download_url": "https://files.pythonhosted.org/packages/46/36/d5a4dd833d5053e643955723d3a4f151618c1989d219a18190bb0d562d8c/torchani_step-2025.3.10.tar.gz",
"platform": "Linux",
"description": "======================\nSEAMM TorchANI Plug-in\n======================\n\n.. image:: https://img.shields.io/github/issues-pr-raw/molssi-seamm/torchani_step\n :target: https://github.com/molssi-seamm/torchani_step/pulls\n :alt: GitHub pull requests\n\n.. image:: https://github.com/molssi-seamm/torchani_step/workflows/CI/badge.svg\n :target: https://github.com/molssi-seamm/torchani_step/actions\n :alt: Build Status\n\n.. image:: https://codecov.io/gh/molssi-seamm/torchani_step/branch/master/graph/badge.svg\n :target: https://codecov.io/gh/molssi-seamm/torchani_step\n :alt: Code Coverage\n\n.. image:: https://github.com/molssi-seamm/torchani_step/workflows/CodeQL/badge.svg\n :target: https://github.com/molssi-seamm/torchani_step/security/code-scanning\n :alt: Code Quality\n\n.. image:: https://github.com/molssi-seamm/torchani_step/workflows/Release/badge.svg\n :target: https://molssi-seamm.github.io/torchani_step/index.html\n :alt: Documentation Status\n\n.. image:: https://img.shields.io/pypi/v/torchani_step.svg\n :target: https://pypi.python.org/pypi/torchani_step\n :alt: PyPi VERSION\n\nA SEAMM plug-in for TorchANI\n\n* Free software: BSD-3-Clause\n* Documentation: https://molssi-seamm.github.io/torchani_step/index.html\n* Code: https://github.com/molssi-seamm/torchani_step\n\nFeatures\n--------\n\n* Please edit this section!\n\nAcknowledgements\n----------------\n\nThis package was created with the `molssi-seamm/cookiecutter-seamm-plugin`_ tool, which\nis based on the excellent Cookiecutter_.\n\n.. _Cookiecutter: https://github.com/audreyr/cookiecutter\n.. _`molssi-seamm/cookiecutter-seamm-plugin`: https://github.com/molssi-seamm/cookiecutter-seamm-plugin\n\nDeveloped by the Molecular Sciences Software Institute (MolSSI_),\nwhich receives funding from the `National Science Foundation`_ under\naward CHE-2136142.\n\n.. _MolSSI: https://molssi.org\n.. _`National Science Foundation`: https://www.nsf.gov\n\n\n=======\nHistory\n=======\n2024.3.10 -- Added RMSD for optimization and timing information\n * Added the RMSD between the initial and final structure for optimization.\n * Generally improved the output.\n * Added more properti4es to results that can be saved.\n * Updated installation to work with latest SEAMM installer.\n \n2024.2.7 -- Bugfix: handling of configurations and gradients\n * The code handled configurations incorrectly.This has been fixed.\n * The gradients were not output correctly, causing problems in e.g the Structure\n and Thermochemistry steps.\n * Changed logging at the INFO level to DEBUG to clean up the output of geomeTRIC.\n\t\n2024.10.15 -- Bugfix: error if used in a loop and previous directories deleted.\n * The code crashed if called with a loop in the flowchart, and the last directory of\n a previous loop iteration was deleted before running the next iteration.\n\n2024.5.12.1 -- Fixed problem with commandline in Docker\n * There was a problem in the commandline for running TorchANI in a Docker container.\n \n2024.5.12 -- Added support for Docker and for Energy Scan\n * Creating images for Docker automatically on release\n * Added the energy and gradients for output to JSON for e.g. Energy Scan\n \n2023.2.28 -- Initial version!\n * Handles energy and optimization.\n * ANI-1x, ANI-1ccx, and ANI-2x models\n \n2023.1.17 (2023-01-17)\n * Plug-in created using the SEAMM plug-in cookiecutter.\n",
"bugtrack_url": null,
"license": "BSD-3-Clause",
"summary": "A SEAMM plug-in for TorchANI",
"version": "2025.3.10",
"project_urls": {
"Homepage": "https://github.com/molssi-seamm/torchani_step"
},
"split_keywords": [
"seamm",
" seammplugin",
" flowchart"
],
"urls": [
{
"comment_text": null,
"digests": {
"blake2b_256": "846e478caae0026cb23a0bb208350357e0a0b76687df0d7ab60f2711532b2e4c",
"md5": "c91bbd5da53189ad377799eb161f66e7",
"sha256": "abb3659518ea0d1090d8169d6eb7d85356f2a9ada5d9ce0b2dc986a9d65b9e88"
},
"downloads": -1,
"filename": "torchani_step-2025.3.10-py2.py3-none-any.whl",
"has_sig": false,
"md5_digest": "c91bbd5da53189ad377799eb161f66e7",
"packagetype": "bdist_wheel",
"python_version": "py2.py3",
"requires_python": null,
"size": 44571,
"upload_time": "2025-03-10T21:36:18",
"upload_time_iso_8601": "2025-03-10T21:36:18.085417Z",
"url": "https://files.pythonhosted.org/packages/84/6e/478caae0026cb23a0bb208350357e0a0b76687df0d7ab60f2711532b2e4c/torchani_step-2025.3.10-py2.py3-none-any.whl",
"yanked": false,
"yanked_reason": null
},
{
"comment_text": null,
"digests": {
"blake2b_256": "4636d5a4dd833d5053e643955723d3a4f151618c1989d219a18190bb0d562d8c",
"md5": "8c64fa49a5088f3066c22d0aced561fb",
"sha256": "434b08f18423721b5b41faf78ac6e50b2aa1247a7298c5debb70c7ecca2dda59"
},
"downloads": -1,
"filename": "torchani_step-2025.3.10.tar.gz",
"has_sig": false,
"md5_digest": "8c64fa49a5088f3066c22d0aced561fb",
"packagetype": "sdist",
"python_version": "source",
"requires_python": null,
"size": 344718,
"upload_time": "2025-03-10T21:36:19",
"upload_time_iso_8601": "2025-03-10T21:36:19.431138Z",
"url": "https://files.pythonhosted.org/packages/46/36/d5a4dd833d5053e643955723d3a4f151618c1989d219a18190bb0d562d8c/torchani_step-2025.3.10.tar.gz",
"yanked": false,
"yanked_reason": null
}
],
"upload_time": "2025-03-10 21:36:19",
"github": true,
"gitlab": false,
"bitbucket": false,
"codeberg": false,
"github_user": "molssi-seamm",
"github_project": "torchani_step",
"travis_ci": false,
"coveralls": false,
"github_actions": true,
"requirements": [
{
"name": "py-cpuinfo",
"specs": []
},
{
"name": "seamm",
"specs": []
},
{
"name": "seamm-util",
"specs": []
},
{
"name": "seamm-widgets",
"specs": []
},
{
"name": "tabulate",
"specs": []
}
],
"lcname": "torchani-step"
}