=======================
SEAMM Structure Plug-in
=======================
.. image:: https://img.shields.io/github/issues-pr-raw/molssi-seamm/structure_step
:target: https://github.com/molssi-seamm/structure_step/pulls
:alt: GitHub pull requests
.. image:: https://github.com/molssi-seamm/structure_step/workflows/CI/badge.svg
:target: https://github.com/molssi-seamm/structure_step/actions
:alt: Build Status
.. image:: https://codecov.io/gh/molssi-seamm/structure_step/branch/master/graph/badge.svg
:target: https://codecov.io/gh/molssi-seamm/structure_step
:alt: Code Coverage
.. image:: https://github.com/molssi-seamm/structure_step/workflows/CodeQL/badge.svg
:target: https://github.com/molssi-seamm/structure_step/security/code-scanning
:alt: Code Quality
.. image:: https://github.com/molssi-seamm/structure_step/workflows/Release/badge.svg
:target: https://molssi-seamm.github.io/structure_step/index.html
:alt: Documentation Status
.. image:: https://img.shields.io/pypi/v/structure_step.svg
:target: https://pypi.python.org/pypi/structure_step
:alt: PyPi VERSION
A SEAMM plug-in for energy optimized structures
* Free software: BSD-3-Clause
* Documentation: https://molssi-seamm.github.io/structure_step/index.html
* Code: https://github.com/molssi-seamm/structure_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
=======
2024.10.20 -- Bugfixes & internal changes
* Reorganized the code, moving the ASE specific parts to seamm-ase.
* Fixed formatting of output
* Fixed typos in the references
2024.10.15 -- Enhancement: improved output and aded to results
* Added energy, etc. to results
* Added more detail to printed output
* Fixed bugs with the GUI and with labeling substeps.
2024.10.13 -- Added geomeTRIC minimizer
* Added transition states as a target
* Added the geomeTRIC minimizer
* Rationalized the convergence criteria, allowing them to be used across minimizers.
2024.7.31 -- Plug-in created using the SEAMM plug-in cookiecutter.
Raw data
{
"_id": null,
"home_page": "https://github.com/molssi-seamm/structure_step",
"name": "structure-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/93/63/648ec56cb7344cfa47fe2171726203e427a636bbef043e90ba5e440d891a/structure_step-2024.10.24.tar.gz",
"platform": "Linux",
"description": "=======================\nSEAMM Structure Plug-in\n=======================\n\n.. image:: https://img.shields.io/github/issues-pr-raw/molssi-seamm/structure_step\n :target: https://github.com/molssi-seamm/structure_step/pulls\n :alt: GitHub pull requests\n\n.. image:: https://github.com/molssi-seamm/structure_step/workflows/CI/badge.svg\n :target: https://github.com/molssi-seamm/structure_step/actions\n :alt: Build Status\n\n.. image:: https://codecov.io/gh/molssi-seamm/structure_step/branch/master/graph/badge.svg\n :target: https://codecov.io/gh/molssi-seamm/structure_step\n :alt: Code Coverage\n\n.. image:: https://github.com/molssi-seamm/structure_step/workflows/CodeQL/badge.svg\n :target: https://github.com/molssi-seamm/structure_step/security/code-scanning\n :alt: Code Quality\n\n.. image:: https://github.com/molssi-seamm/structure_step/workflows/Release/badge.svg\n :target: https://molssi-seamm.github.io/structure_step/index.html\n :alt: Documentation Status\n\n.. image:: https://img.shields.io/pypi/v/structure_step.svg\n :target: https://pypi.python.org/pypi/structure_step\n :alt: PyPi VERSION\n\nA SEAMM plug-in for energy optimized structures\n\n* Free software: BSD-3-Clause\n* Documentation: https://molssi-seamm.github.io/structure_step/index.html\n* Code: https://github.com/molssi-seamm/structure_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=======\n2024.10.20 -- Bugfixes & internal changes\n * Reorganized the code, moving the ASE specific parts to seamm-ase.\n * Fixed formatting of output\n * Fixed typos in the references\n\n2024.10.15 -- Enhancement: improved output and aded to results\n * Added energy, etc. to results\n * Added more detail to printed output\n * Fixed bugs with the GUI and with labeling substeps.\n\n2024.10.13 -- Added geomeTRIC minimizer\n * Added transition states as a target\n * Added the geomeTRIC minimizer\n * Rationalized the convergence criteria, allowing them to be used across minimizers.\n \n2024.7.31 -- Plug-in created using the SEAMM plug-in cookiecutter.\n\n",
"bugtrack_url": null,
"license": "BSD-3-Clause",
"summary": "A SEAMM plug-in for energy optimized structures",
"version": "2024.10.24",
"project_urls": {
"Homepage": "https://github.com/molssi-seamm/structure_step"
},
"split_keywords": [
"seamm",
" seammplugin",
" flowchart"
],
"urls": [
{
"comment_text": "",
"digests": {
"blake2b_256": "16c5ad35a952acb6017c11443971c37086cd96416c0c091b868965ea19d763e7",
"md5": "f95d7d0efbf5a05ed1baebb888a8f9d0",
"sha256": "c9f49f15966977392225c8cc658a74aa37f5e6e4d9e7b183dbacd6624e740125"
},
"downloads": -1,
"filename": "structure_step-2024.10.24-py2.py3-none-any.whl",
"has_sig": false,
"md5_digest": "f95d7d0efbf5a05ed1baebb888a8f9d0",
"packagetype": "bdist_wheel",
"python_version": "py2.py3",
"requires_python": null,
"size": 20380,
"upload_time": "2024-10-20T16:11:08",
"upload_time_iso_8601": "2024-10-20T16:11:08.866782Z",
"url": "https://files.pythonhosted.org/packages/16/c5/ad35a952acb6017c11443971c37086cd96416c0c091b868965ea19d763e7/structure_step-2024.10.24-py2.py3-none-any.whl",
"yanked": false,
"yanked_reason": null
},
{
"comment_text": "",
"digests": {
"blake2b_256": "9363648ec56cb7344cfa47fe2171726203e427a636bbef043e90ba5e440d891a",
"md5": "17a2d627fb3ac6a71a0440dd9458e564",
"sha256": "b631a243bd9b5f965e4bcc6ed6e8c54bb4d2033ed5f8ea44bec41f0c54191607"
},
"downloads": -1,
"filename": "structure_step-2024.10.24.tar.gz",
"has_sig": false,
"md5_digest": "17a2d627fb3ac6a71a0440dd9458e564",
"packagetype": "sdist",
"python_version": "source",
"requires_python": null,
"size": 308690,
"upload_time": "2024-10-20T16:11:10",
"upload_time_iso_8601": "2024-10-20T16:11:10.898594Z",
"url": "https://files.pythonhosted.org/packages/93/63/648ec56cb7344cfa47fe2171726203e427a636bbef043e90ba5e440d891a/structure_step-2024.10.24.tar.gz",
"yanked": false,
"yanked_reason": null
}
],
"upload_time": "2024-10-20 16:11:10",
"github": true,
"gitlab": false,
"bitbucket": false,
"codeberg": false,
"github_user": "molssi-seamm",
"github_project": "structure_step",
"travis_ci": false,
"coveralls": false,
"github_actions": true,
"requirements": [],
"lcname": "structure-step"
}
JSON
