matthias muntwiler
acea809e4e
based on internal repository c9a2ac8 2019-01-03 16:04:57 +0100 tagged rev-master-2.0.0
71 lines
2.7 KiB
Markdown
71 lines
2.7 KiB
Markdown
Introduction
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============
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PMSCO stands for PEARL multiple-scattering cluster calculations and structural optimization.
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It is a collection of computer programs to calculate photoelectron diffraction patterns,
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and to optimize structural models based on measured data.
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The actual scattering calculation is done by code developed by other parties.
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PMSCO wraps around that program and facilitates parameter handling, cluster building, structural optimization and parallel processing.
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In the current version, the [EDAC](http://garciadeabajos-group.icfo.es/widgets/edac/) code
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developed by F. J. García de Abajo, M. A. Van Hove, and C. S. Fadley (1999) is used for scattering calculations.
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Other code can be integrated as well.
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Highlights
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----------
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- angle or energy scanned XPD.
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- various scanning modes including energy, polar angle, azimuthal angle, analyser angle.
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- averaging over multiple symmetries (domains or emitters).
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- global optimization of multiple scans.
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- structural optimization algorithms: particle swarm optimization, grid search, gradient search.
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- calculation of the modulation function.
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- calculation of the weighted R-factor.
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- automatic parallel processing using OpenMPI.
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Installation
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============
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PMSCO is written in Python 3.6 and compatible with Python 2.7.
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The code will run in any recent Linux environment on a workstation or in a virtual machine.
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Scientific Linux, CentOS7, [Ubuntu](https://www.ubuntu.com/)
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and [Lubuntu](http://lubuntu.net/) (recommended for virtual machine) have been tested.
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For optimization jobs, a cluster with 20-50 available processor cores is recommended.
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The code requires about 2 GB of RAM per process.
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Detailed installation instructions and dependencies can be found in the documentation
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(docs/src/installation.dox).
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A [Doxygen](http://www.stack.nl/~dimitri/doxygen/index.html) compiler with Doxypy is required to generate the documentation in HTML or LaTeX format.
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The public distribution of PMSCO does not contain the [EDAC](http://garciadeabajos-group.icfo.es/widgets/edac/) code.
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Please obtain the EDAC source code from the original author, copy it to the pmsco/edac directory, and apply the edac_all.patch patch.
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License
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=======
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The source code of PMSCO is licensed under the [Apache License, Version 2.0](http://www.apache.org/licenses/LICENSE-2.0).
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Please read and respect the license agreement.
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Please share your extensions of the code with the original author.
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The gitlab facility can be used to create forks and to submit pull requests.
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Attribution notices for your contributions shall be added to the NOTICE.md file.
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Author
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------
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Matthias Muntwiler, <mailto:matthias.muntwiler@psi.ch>
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Copyright
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---------
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Copyright 2015-2018 by [Paul Scherrer Institut](http://www.psi.ch)
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Release Notes
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=============
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