{ "info": { "author": "Paul Hockett", "author_email": "paul@femtolab.ca", "bugtrack_url": null, "classifiers": [ "Development Status :: 4 - Beta", "Intended Audience :: Developers", "Intended Audience :: Science/Research", "License :: OSI Approved :: GNU General Public License v3 or later (GPLv3+)", "Natural Language :: English", "Operating System :: OS Independent", "Programming Language :: Python :: 3.5", "Programming Language :: Python :: 3.6", "Programming Language :: Python :: Implementation :: CPython", "Programming Language :: Python :: Implementation :: PyPy", "Topic :: Scientific/Engineering :: Chemistry", "Topic :: Scientific/Engineering :: Physics" ], "description": ".. Readme originally converted from readme.md, via Pandoc\n pandoc -s -o readme.rst README.md\n\nePSproc Readme\n==============\n\nPost-processing suite for ePolyScat calculations.\n\nePSproc 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.\n\nSource code is `available on Github `_.\n\nOngoing documentation is on `Read the Docs `_.\n\nFor 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 `_ or `arXiv 1611.04043 `_.\n\n.. image:: https://epsproc.readthedocs.io/en/latest/_images/output_12_2.png\n\nInstallation\n------------\n\nFrom source: simply download `from Github `_. See specific version notes below for more details on the source code.\n\nPython:\n\n.. code-block:: bash\n\n $ pip install ePSproc\n\nMain requirements are `Xarray `_ (>= 0.12.2), and `Moble's spherical functions (quaternion based) `_ (tested with v2019.7.12.23.25.11). See the individual package docs for full instructions - one option is via conda-forge:\n\n.. code-block:: bash\n\n $ conda install -c conda-forge xarray=0.12.3\n $ conda install -c conda-forge spherical_functions\n\n\nThe usual SciPy stack is also used (numpy, matplotlib etc.) - see requirements.txt for full list - plus some optional packages for additional functionality.\n\n\nPython\n------\n\nFunctionality:\n\n* Read raw photoionization matrix elements from ePS output files with \u201cdumpIdy\u201d segments\n* Calculate MF-PADs from the matrix elements (ePSproc_MFPAD.m, see also ePSproc_NO2_MFPADs_demo.m)\n* Plot MF-PADs\n* Under development: additional functionality and distribution via PyPi.\n\n.. This doesn't work for PyPi: See the demo :doc:`Jupyter notebook ` for example usage.\n\nSee the demo `Jupyter notebook `_ for example usage.\n\nSource:\n\n* ./epsproc: basic python version, code still under development.\n\n* ./docs: documentation tree, `HTML version on Read the Docs `__.\n\n.. This doesn't work for PyPi :doc:`Full function documentation `.\n\n`Full function documentation `_.\n\n\nMatlab\n------\n\nFunctionality:\n\n* Read raw photoionization matrix elements from ePS output files with \u201cdumpIdy\u201d segments\n* Calculate MF-PADs from the matrix elements (ePSproc_MFPAD.m, see also ePSproc_NO2_MFPADs_demo.m)\n* Plot MF-PADs\n* Plot X-sects\n* (Beta testing): Calculate MF-BLMs from matrix elements, see ePSproc_MFBLM.m\n* (Under development): Calculate AF-BLMs from matrix elements.\n\n\nSource:\n\n* /matlab: stable matlab code (as per `release v1.0.1 `__).\n\n * a set of functions for processing (ePSproc*.m files)\n * a script showing demo calculations, ePSproc_NO2_MFPADs_demo.m\n\n\n* /docs/additional contains:\n\n * the benchmark results from these calculations, ePSproc_NO2_testing_summary_250915.pdf\n * additional notes on ePS photoionization matrix elements, ePSproc_scattering_theory_ePS_notes_011015.pdf.\n\nSee `ePSproc: Post-processing suite for ePolyScat electron-molecule scattering calculations `_ for more details.\n\n\nResources\n---------\n\nAn ongoing repository of `ePS results can be found on OSF `_.\n\n\nePolyScat\n---------\n\nFor details about ePolyScat (ePS), a tool for computation of\nelectron-molecule scattering, see:\n\n* `ePS website & manual `_, maintained by R.R. Lucchese.\n\n* 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\n\n* 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\n\n\nFuture aims\n-----------\n\n- Add capabilities, including more general processing, and for other phenomena (e.g.\u00a0recombination matrix elements for high-harmonic generation, aligned-frame calculations)\n- Tidy and streamline code (yep)\n- Extend & update notes and benchmark calculations\n- Port to non-commercial run-time engines, e.g.\u00a0python\n\n\n", "description_content_type": "text/x-rst", "docs_url": null, "download_url": "", "downloads": { "last_day": -1, "last_month": -1, "last_week": -1 }, "home_page": "https://github.com/phockett/ePSproc", "keywords": "", "license": "GNU3", "maintainer": "Paul Hockett", "maintainer_email": "paul@femtolab.ca", "name": "ePSproc", "package_url": "https://pypi.org/project/ePSproc/", "platform": "", "project_url": "https://pypi.org/project/ePSproc/", "project_urls": { "Homepage": "https://github.com/phockett/ePSproc" }, "release_url": "https://pypi.org/project/ePSproc/1.1.0/", "requires_dist": null, "requires_python": "", "summary": "Post-processing suite for ePolyScat calculations (Matlab & Python).", "version": "1.1.0" }, "last_serial": 5762223, "releases": { "1.1.0": [ { "comment_text": "", "digests": { "md5": "b32dc6898b4f08ca7b4f5263f0f61883", "sha256": "39117756ce0356afc1f647c78075eff652ec0eb817a631c94585cb317cb43420" }, "downloads": -1, "filename": "ePSproc-1.1.0-py3-none-any.whl", "has_sig": false, "md5_digest": "b32dc6898b4f08ca7b4f5263f0f61883", "packagetype": "bdist_wheel", "python_version": "py3", "requires_python": null, "size": 36657, "upload_time": "2019-08-30T20:45:25", "url": "https://files.pythonhosted.org/packages/bc/f1/84e582d90d08a2a6e423cd62d3afe2e9a31c354af254b68605c7a8e0bd71/ePSproc-1.1.0-py3-none-any.whl" }, { "comment_text": "", "digests": { "md5": "2a58a2d2118f39e760575c8b06a06877", "sha256": "92e991cd42bb5fe37bbd0efb68d835316a5085f440f17b2b0cd1e2ae86c940c6" }, "downloads": -1, "filename": "ePSproc-1.1.0.tar.gz", "has_sig": false, "md5_digest": "2a58a2d2118f39e760575c8b06a06877", "packagetype": "sdist", "python_version": "source", "requires_python": null, "size": 34401, "upload_time": "2019-08-30T20:45:28", "url": "https://files.pythonhosted.org/packages/c1/13/3b10e842f31c3b919bf6d75b7acfaae4b1c5aa0a64e670318584108b2cf8/ePSproc-1.1.0.tar.gz" } ] }, "urls": [ { "comment_text": "", "digests": { "md5": "b32dc6898b4f08ca7b4f5263f0f61883", "sha256": "39117756ce0356afc1f647c78075eff652ec0eb817a631c94585cb317cb43420" }, "downloads": -1, "filename": "ePSproc-1.1.0-py3-none-any.whl", "has_sig": false, "md5_digest": "b32dc6898b4f08ca7b4f5263f0f61883", "packagetype": "bdist_wheel", "python_version": "py3", "requires_python": null, "size": 36657, "upload_time": "2019-08-30T20:45:25", "url": "https://files.pythonhosted.org/packages/bc/f1/84e582d90d08a2a6e423cd62d3afe2e9a31c354af254b68605c7a8e0bd71/ePSproc-1.1.0-py3-none-any.whl" }, { "comment_text": "", "digests": { "md5": "2a58a2d2118f39e760575c8b06a06877", "sha256": "92e991cd42bb5fe37bbd0efb68d835316a5085f440f17b2b0cd1e2ae86c940c6" }, "downloads": -1, "filename": "ePSproc-1.1.0.tar.gz", "has_sig": false, "md5_digest": "2a58a2d2118f39e760575c8b06a06877", "packagetype": "sdist", "python_version": "source", "requires_python": null, "size": 34401, "upload_time": "2019-08-30T20:45:28", "url": "https://files.pythonhosted.org/packages/c1/13/3b10e842f31c3b919bf6d75b7acfaae4b1c5aa0a64e670318584108b2cf8/ePSproc-1.1.0.tar.gz" } ] }