Metadata-Version: 2.1
Name: ePSproc
Version: 1.1.0
Summary: Post-processing suite for ePolyScat calculations (Matlab & Python).
Home-page: https://github.com/phockett/ePSproc
Author: Paul Hockett
Author-email: paul@femtolab.ca
Maintainer: Paul Hockett
Maintainer-email: paul@femtolab.ca
License: GNU3
Description: .. Readme originally converted from readme.md, via Pandoc
           pandoc -s -o readme.rst README.md
        
        ePSproc Readme
        ==============
        
        Post-processing suite for ePolyScat calculations.
        
        ePSproc scripts are designed for photoionization studies. The scripts were originally written for Matlab (2009 - 2016); a Python version is currently under (heavy) development (Aug. 2019), and will be the main version in future.
        
        Source code is `available on Github <https://github.com/phockett/ePSproc>`_.
        
        Ongoing documentation is on `Read the Docs <https://epsproc.readthedocs.io>`_.
        
        For more background, and details on the Matlab version, see the software metapaper for ePSproc (Aug. 2016), *ePSproc: Post-processing suite for ePolyScat electron-molecule scattering calculations*, on `Authorea <https://www.authorea.com/users/71114/articles/122402/_show_article>`_ or `arXiv 1611.04043 <https://arxiv.org/abs/1611.04043>`_.
        
        .. image:: https://epsproc.readthedocs.io/en/latest/_images/output_12_2.png
        
        Installation
        ------------
        
        From source: simply download `from Github <https://github.com/phockett/ePSproc>`_. See specific version notes below for more details on the source code.
        
        Python:
        
        .. code-block:: bash
        
            $ pip install ePSproc
        
        Main requirements are `Xarray <http://xarray.pydata.org/en/stable/index.html>`_ (>= 0.12.2), and `Moble's spherical functions (quaternion based) <https://github.com/moble/spherical_functions>`_ (tested with v2019.7.12.23.25.11). See the individual package docs for full instructions - one option is via conda-forge:
        
        .. code-block:: bash
        
            $ conda install -c conda-forge xarray=0.12.3
            $ conda install -c conda-forge spherical_functions
        
        
        The usual SciPy stack is also used (numpy, matplotlib etc.) - see requirements.txt for full list - plus some optional packages for additional functionality.
        
        
        Python
        ------
        
        Functionality:
        
        * Read raw photoionization matrix elements from ePS output files with “dumpIdy” segments
        * Calculate MF-PADs from the matrix elements (ePSproc_MFPAD.m, see also ePSproc_NO2_MFPADs_demo.m)
        * Plot MF-PADs
        * Under development: additional functionality and distribution via PyPi.
        
        .. This doesn't work for PyPi: See the demo :doc:`Jupyter notebook <ePSproc_demo_Aug2019/ePSproc_demo_Aug2019>` for example usage.
        
        See the demo `Jupyter notebook <https://epsproc.readthedocs.io/en/latest/ePSproc_demo_Aug2019/ePSproc_demo_Aug2019.html>`_ for example usage.
        
        Source:
        
        * ./epsproc: basic python version, code still under development.
        
        * ./docs: documentation tree, `HTML version on Read the Docs <https://epsproc.readthedocs.io>`__.
        
        .. This doesn't work for PyPi :doc:`Full function documentation <modules/epsproc>`.
        
        `Full function documentation <https://epsproc.readthedocs.io/en/latest/modules/epsproc.html>`_.
        
        
        Matlab
        ------
        
        Functionality:
        
        * Read raw photoionization matrix elements from ePS output files with “dumpIdy” segments
        * Calculate MF-PADs from the matrix elements (ePSproc_MFPAD.m, see also ePSproc_NO2_MFPADs_demo.m)
        * Plot MF-PADs
        * Plot X-sects
        * (Beta testing): Calculate MF-BLMs from matrix elements, see ePSproc_MFBLM.m
        * (Under development): Calculate AF-BLMs from matrix elements.
        
        
        Source:
        
        * /matlab: stable matlab code (as per `release v1.0.1 <https://github.com/phockett/ePSproc/releases>`__).
        
          * a set of functions for processing (ePSproc*.m files)
          * a script showing demo calculations, ePSproc_NO2_MFPADs_demo.m
        
        
        * /docs/additional contains:
        
          * the benchmark results from these calculations, ePSproc_NO2_testing_summary_250915.pdf
          * additional notes on ePS photoionization matrix elements, ePSproc_scattering_theory_ePS_notes_011015.pdf.
        
        See `ePSproc: Post-processing suite for ePolyScat electron-molecule scattering calculations <https://www.authorea.com/users/71114/articles/122402/_show_article>`_ for more details.
        
        
        Resources
        ---------
        
        An ongoing repository of `ePS results can be found on OSF <https://osf.io/psjxt/>`_.
        
        
        ePolyScat
        ---------
        
        For details about ePolyScat (ePS), a tool for computation of
        electron-molecule scattering, see:
        
        * `ePS website & manual <http://www.chem.tamu.edu/rgroup/lucchese/ePolyScat.E3.manual/manual.html>`_, maintained by R.R. Lucchese.
        
        * Calculation of low-energy elastic cross sections for electron-CF4 scattering, F. A. Gianturco, R. R. Lucchese, and N. Sanna, J. Chem. Phys. 100, 6464 (1994), http://dx.doi.org/10.1063/1.467237
        
        * Cross section and asymmetry parameter calculation for sulfur 1s photoionization of SF6, A. P. P. Natalense and R. R. Lucchese, J. Chem. Phys. 111, 5344 (1999), http://dx.doi.org/10.1063/1.479794
        
        
        Future aims
        -----------
        
        -  Add capabilities, including more general processing, and for other phenomena (e.g. recombination matrix elements for high-harmonic generation, aligned-frame calculations)
        -  Tidy and streamline code (yep)
        -  Extend & update notes and benchmark calculations
        -  Port to non-commercial run-time engines, e.g. python
        
Platform: UNKNOWN
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Developers
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: GNU General Public License v3 or later (GPLv3+)
Classifier: Natural Language :: English
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3.5
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: Implementation :: CPython
Classifier: Programming Language :: Python :: Implementation :: PyPy
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Description-Content-Type: text/x-rst
