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control-parameters-step-2023.1.23
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مشاهده بیشترتوضیحات
A SEAMM plug-in for defining command-line parameters for a flowchart.
| ویژگی | مقدار |
|---|---|
| سیستم عامل | - |
| نام فایل | control-parameters-step-2023.1.23 |
| نام | control-parameters-step |
| نسخه کتابخانه | 2023.1.23 |
| نگهدارنده | [] |
| ایمیل نگهدارنده | [] |
| نویسنده | Paul Saxe |
| ایمیل نویسنده | psaxe@molssi.org |
| آدرس صفحه اصلی | https://github.com/molssi-seamm/control_parameters_step |
| آدرس اینترنتی | https://pypi.org/project/control-parameters-step/ |
| مجوز | BSD-3-Clause |
=======================
Control Parameters Step
=======================
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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
=======
2023.1.23: 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.
نیازمندی
| مقدار | نام |
|---|---|
| - | seamm |
| - | seamm-util |
| - | seamm-widgets |
| - | tabulate |
نحوه نصب
نصب پکیج whl control-parameters-step-2023.1.23:
pip install control-parameters-step-2023.1.23.whl
نصب پکیج tar.gz control-parameters-step-2023.1.23:
pip install control-parameters-step-2023.1.23.tar.gz