Post-processing suite for ePolyScat calculations (Matlab & Python).
Project description
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.
Ongoing documentation is on Read the Docs.
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 or arXiv 1611.04043.
Installation
From source: simply download from Github. See specific version notes below for more details on the source code.
Python:
$ pip install ePSproc
Main 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:
$ 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.
See the demo Jupyter notebook for example usage.
Source:
./epsproc: basic python version, code still under development.
./docs: documentation tree, HTML version on Read the Docs.
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).
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 for more details.
Resources
An ongoing repository of ePS results can be found on OSF.
ePolyScat
For details about ePolyScat (ePS), a tool for computation of electron-molecule scattering, see:
ePS website & manual, 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
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