=======================
Control Parameters Step
=======================
.. image:: https://img.shields.io/github/issues-pr-raw/molssi-seamm/control_parameters_step
:target: https://github.com/molssi-seamm/control_parameters_step/pulls
:alt: GitHub pull requests
.. image:: https://github.com/molssi-seamm/control_parameters_step/workflows/CI/badge.svg
:target: https://github.com/molssi-seamm/control_parameters_step/actions
:alt: Build Status
.. image:: https://codecov.io/gh/molssi-seamm/control_parameters_step/branch/master/graph/badge.svg
:target: https://codecov.io/gh/molssi-seamm/control_parameters_step
:alt: Code Coverage
.. image:: https://github.com/molssi-seamm/control_parameters_step/workflows/CodeQL/badge.svg
:target: https://github.com/molssi-seamm/control_parameters_step/security/code-scanning
:alt: Code Quality
.. image:: https://github.com/molssi-seamm/control_parameters_step/workflows/Release/badge.svg
:target: https://molssi-seamm.github.io/control_parameters_step/index.html
:alt: Documentation Status
.. image:: https://pyup.io/repos/github/molssi-seamm/control_parameters_step/shield.svg
:target: https://pyup.io/repos/github/molssi-seamm/control_parameters_step/
:alt: Updates for Dependencies
.. image:: https://img.shields.io/pypi/v/control_parameters_step.svg
:target: https://pypi.python.org/pypi/control_parameters_step
:alt: PyPi VERSION
Description
-----------
A SEAMM plug-in for defining command-line parameters for a
flowchart. This plug-in provides a step in a SEAMM flowchart where a
user can define required and optional arguments for the flowchart as a
whole. When the flowchart is run, the command-line is parsed and the
arguments placed in variables that can then be used by other steps.
This can be used to pass file names or SMILES strings for the
molecules to run; or give the temperature and pressure; or any
appropriate parameters that the flowchart author feels are relevant.
When run from the command-line, giving the option `--help` provides
help on these control parameters as well as other options for the run::
bash-3.2$ ../flowcharts/psi4.flow --help
usage: ../flowcharts/psi4.flow [options] plug-in [options] plug-in [options] ...
positional arguments:
SMILES The SMILES string for the input molecule
optional arguments:
-h, --help show this help message and exit
--method {b3lyp-d3mbj,mp2,ccsd}
The type of calculation
...
- Free software: BSD-3-Clause
- Documentation: https://molssi-seamm.github.io/control_parameters_step/index.html
Features
--------
- Graphical user interface (GUI) to define the parameters.
- Mandatory and optional arguments, as well as flags for boolean
options.
- Default values for optional arguments.
- Follows standard, familiar Unix conventions for command-line
arguments.
- Help provided by `-h` or `--help` options.
Credits
---------
This package was created with Cookiecutter_ and the `molssi-seamm/cookiecutter-seamm-plugin`_ project template.
.. _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 OAC-1547580 and CHE-2136142.
.. _MolSSI: https://www.molssi.org
.. _`National Science Foundation`: https://www.nsf.gov
=======
History
=======
2023.10.21: Improved handling of choices
* When editing the choices for a parameter, the entryfield now accepts the choices
separated by spaces. If a choice has spaces or other special characters they can be
protected with quotes or backslash in the normal fashion for shell arguments.
2023.7.10: Bugfix handling parameters with 0+ values
* The default was not correctly handled for control parameters with 0+ arguments,
where they need to be a list.
2023.1.23: Fixed issue with parameters with '_'
------------------------------------------------
* Fixed issue with '-' and '_' in parameter/variable names
* Revamped documentation to the new MolSSI style and diátaxis layout.
* (internal) Moved from LGTM to GitHub CodeQL for code quality analysis
2022-6-6: Fixed bugs when editing parameters
--------------------------------------------
* Also added button to remove a parameter.
2022.2.9: Added 'files' to parameter types
------------------------------------------
* Added 'files' to parameter types. Needed for job submission
2021.10.13: Cleaned up the GUI
------------------------------
* Made the dialog larger
* Show all parameters
* Made appropriate comboboxes read only
2021.6.3: Update for internal change in argument parsing
--------------------------------------------------------
* Updated for the SEAMM argument parser moving to seamm_util
2021.2.9: Improved description for the installer
------------------------------------------------
* Added to the README text, and made it conform to the standard style
2020.12.4: First working release
--------------------------------
Adds functionality to SEAMM for specifying key control parameters, items such as the
structure, temperature, and pressure, and use them as command-line parameters. In the
future, we will also provide the ability to set them when submitting a flowchart from
the Python or web interfaces.
0.1 (2020-10-06)
------------------
* First release on PyPI.
Raw data
{
"_id": null,
"home_page": "https://github.com/molssi-seamm/control_parameters_step",
"name": "control-parameters-step",
"maintainer": "",
"docs_url": null,
"requires_python": "",
"maintainer_email": "",
"keywords": "SEAMM,plug-in,flowchart",
"author": "Paul Saxe",
"author_email": "psaxe@molssi.org",
"download_url": "https://files.pythonhosted.org/packages/01/37/a918772f190a5dfc89858238b03cb71efed8b2969b8fc793c0905ca202be/control_parameters_step-2023.10.21.tar.gz",
"platform": "Linux",
"description": "=======================\nControl Parameters Step\n=======================\n\n.. image:: https://img.shields.io/github/issues-pr-raw/molssi-seamm/control_parameters_step\n :target: https://github.com/molssi-seamm/control_parameters_step/pulls\n :alt: GitHub pull requests\n\n.. image:: https://github.com/molssi-seamm/control_parameters_step/workflows/CI/badge.svg\n :target: https://github.com/molssi-seamm/control_parameters_step/actions\n :alt: Build Status\n\n.. image:: https://codecov.io/gh/molssi-seamm/control_parameters_step/branch/master/graph/badge.svg\n :target: https://codecov.io/gh/molssi-seamm/control_parameters_step\n :alt: Code Coverage\n\n.. image:: https://github.com/molssi-seamm/control_parameters_step/workflows/CodeQL/badge.svg\n :target: https://github.com/molssi-seamm/control_parameters_step/security/code-scanning\n :alt: Code Quality\n\n.. image:: https://github.com/molssi-seamm/control_parameters_step/workflows/Release/badge.svg\n :target: https://molssi-seamm.github.io/control_parameters_step/index.html\n :alt: Documentation Status\n\n.. image:: https://pyup.io/repos/github/molssi-seamm/control_parameters_step/shield.svg\n :target: https://pyup.io/repos/github/molssi-seamm/control_parameters_step/\n :alt: Updates for Dependencies\n\n.. image:: https://img.shields.io/pypi/v/control_parameters_step.svg\n :target: https://pypi.python.org/pypi/control_parameters_step\n :alt: PyPi VERSION\n\nDescription\n-----------\n\nA SEAMM plug-in for defining command-line parameters for a\nflowchart. This plug-in provides a step in a SEAMM flowchart where a\nuser can define required and optional arguments for the flowchart as a\nwhole. When the flowchart is run, the command-line is parsed and the\narguments placed in variables that can then be used by other steps.\n\nThis can be used to pass file names or SMILES strings for the\nmolecules to run; or give the temperature and pressure; or any\nappropriate parameters that the flowchart author feels are relevant.\n\nWhen run from the command-line, giving the option `--help` provides\nhelp on these control parameters as well as other options for the run::\n\n bash-3.2$ ../flowcharts/psi4.flow --help\n usage: ../flowcharts/psi4.flow [options] plug-in [options] plug-in [options] ...\n \n positional arguments:\n SMILES The SMILES string for the input molecule\n \n optional arguments:\n -h, --help show this help message and exit\n --method {b3lyp-d3mbj,mp2,ccsd}\n The type of calculation\n ... \n\n- Free software: BSD-3-Clause\n- Documentation: https://molssi-seamm.github.io/control_parameters_step/index.html\n\n\nFeatures\n--------\n\n- Graphical user interface (GUI) to define the parameters.\n- Mandatory and optional arguments, as well as flags for boolean\n options.\n- Default values for optional arguments.\n- Follows standard, familiar Unix conventions for command-line\n arguments.\n- Help provided by `-h` or `--help` options.\n\nCredits\n---------\n\nThis package was created with Cookiecutter_ and the `molssi-seamm/cookiecutter-seamm-plugin`_ project template.\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 OAC-1547580 and CHE-2136142.\n\n.. _MolSSI: https://www.molssi.org\n.. _`National Science Foundation`: https://www.nsf.gov\n\n\n\n=======\nHistory\n=======\n\n2023.10.21: Improved handling of choices\n * When editing the choices for a parameter, the entryfield now accepts the choices\n separated by spaces. If a choice has spaces or other special characters they can be\n protected with quotes or backslash in the normal fashion for shell arguments.\n\n2023.7.10: Bugfix handling parameters with 0+ values\n\n * The default was not correctly handled for control parameters with 0+ arguments,\n where they need to be a list.\n \n2023.1.23: Fixed issue with parameters with '_'\n------------------------------------------------\n\n* Fixed issue with '-' and '_' in parameter/variable names\n\n* Revamped documentation to the new MolSSI style and di\u00e1taxis layout.\n\n* (internal) Moved from LGTM to GitHub CodeQL for code quality analysis\n\n2022-6-6: Fixed bugs when editing parameters\n--------------------------------------------\n\n* Also added button to remove a parameter.\n\n2022.2.9: Added 'files' to parameter types\n------------------------------------------\n\n* Added 'files' to parameter types. Needed for job submission\n\n2021.10.13: Cleaned up the GUI\n------------------------------\n\n* Made the dialog larger\n\n* Show all parameters\n\n* Made appropriate comboboxes read only\n\n2021.6.3: Update for internal change in argument parsing\n--------------------------------------------------------\n\n* Updated for the SEAMM argument parser moving to seamm_util\n\n2021.2.9: Improved description for the installer\n------------------------------------------------\n\n* Added to the README text, and made it conform to the standard style\n\n2020.12.4: First working release\n--------------------------------\n\nAdds functionality to SEAMM for specifying key control parameters, items such as the\nstructure, temperature, and pressure, and use them as command-line parameters. In the\nfuture, we will also provide the ability to set them when submitting a flowchart from\nthe Python or web interfaces.\n\n0.1 (2020-10-06)\n------------------\n\n* First release on PyPI.\n",
"bugtrack_url": null,
"license": "BSD-3-Clause",
"summary": "A SEAMM plug-in for defining command-line parameters for a flowchart.",
"version": "2023.10.21",
"project_urls": {
"Homepage": "https://github.com/molssi-seamm/control_parameters_step"
},
"split_keywords": [
"seamm",
"plug-in",
"flowchart"
],
"urls": [
{
"comment_text": "",
"digests": {
"blake2b_256": "2c545d5db1eeb823a5945823f6523f3f8151f4b74661afcbb7ccae14739ca471",
"md5": "e056c03f2ec09cef56e640e9807fb817",
"sha256": "3e2a9b4a4458b0142dcb9206de49aacc1dd6ee08d5b5671835fb11b3ed2fb588"
},
"downloads": -1,
"filename": "control_parameters_step-2023.10.21-py2.py3-none-any.whl",
"has_sig": false,
"md5_digest": "e056c03f2ec09cef56e640e9807fb817",
"packagetype": "bdist_wheel",
"python_version": "py2.py3",
"requires_python": null,
"size": 19071,
"upload_time": "2023-10-21T16:52:33",
"upload_time_iso_8601": "2023-10-21T16:52:33.241119Z",
"url": "https://files.pythonhosted.org/packages/2c/54/5d5db1eeb823a5945823f6523f3f8151f4b74661afcbb7ccae14739ca471/control_parameters_step-2023.10.21-py2.py3-none-any.whl",
"yanked": false,
"yanked_reason": null
},
{
"comment_text": "",
"digests": {
"blake2b_256": "0137a918772f190a5dfc89858238b03cb71efed8b2969b8fc793c0905ca202be",
"md5": "5af37e5e1dcb19023c937c01e2894149",
"sha256": "491af547ff7b916172a5f726479619fe7e9f31a460995dd55cd79bda513289e4"
},
"downloads": -1,
"filename": "control_parameters_step-2023.10.21.tar.gz",
"has_sig": false,
"md5_digest": "5af37e5e1dcb19023c937c01e2894149",
"packagetype": "sdist",
"python_version": "source",
"requires_python": null,
"size": 1678009,
"upload_time": "2023-10-21T16:52:34",
"upload_time_iso_8601": "2023-10-21T16:52:34.968189Z",
"url": "https://files.pythonhosted.org/packages/01/37/a918772f190a5dfc89858238b03cb71efed8b2969b8fc793c0905ca202be/control_parameters_step-2023.10.21.tar.gz",
"yanked": false,
"yanked_reason": null
}
],
"upload_time": "2023-10-21 16:52:34",
"github": true,
"gitlab": false,
"bitbucket": false,
"codeberg": false,
"github_user": "molssi-seamm",
"github_project": "control_parameters_step",
"travis_ci": false,
"coveralls": false,
"github_actions": true,
"requirements": [],
"tox": true,
"lcname": "control-parameters-step"
}
JSON
