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based on internal repository 0a462b6 2017-11-22 14:41:39 +0100

README.md

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+Introduction
+============
+
+PMSCO stands for PEARL multiple-scattering cluster calculations and structural optimization.
+It is a collection of computer programs to calculate photoelectron diffraction patterns,
+and to optimize structural models based on measured data.
+
+The actual scattering calculation is done by code developed by other parties.
+PMSCO wraps around that program and facilitates parameter handling, cluster building, structural optimization and parallel processing.
+In the current version, the [EDAC](http://garciadeabajos-group.icfo.es/widgets/edac/) code
+developed by F. J. García de Abajo, M. A. Van Hove, and C. S. Fadley (1999) is used for scattering calculations.
+Other code can be integrated as well.
+
+Highlights
+----------
+
+- angle or energy scanned XPD.
+- various scanning modes including energy, polar angle, azimuthal angle, analyser angle.
+- averaging over multiple symmetries (domains or emitters).
+- global optimization of multiple scans.
+- structural optimization algorithms: particle swarm optimization, grid search, gradient search.
+- calculation of the modulation function.
+- calculation of the weighted R-factor.
+- automatic parallel processing using OpenMPI.
+
+
+Installation
+============
+
+PMSCO is written in Python 2.7.
+The code will run in any recent Linux environment on a workstation or in a virtual machine.
+Scientific Linux, CentOS7, [Ubuntu](https://www.ubuntu.com/)
+and [Lubuntu](http://lubuntu.net/) (recommended for virtual machine) have been tested.
+For optimization jobs, a cluster with 20-50 available processor cores is recommended.
+The code requires about 2 GB of RAM per process.
+
+Detailed installation instructions and dependencies can be found in the documentation
+(docs/src/installation.dox).
+A [Doxygen](http://www.stack.nl/~dimitri/doxygen/index.html) compiler with Doxypy is required to generate the documentation in HTML or LaTeX format.
+
+The public distribution of PMSCO does not contain the [EDAC](http://garciadeabajos-group.icfo.es/widgets/edac/) code.
+Please obtain the EDAC source code from the original author, copy it to the pmsco/edac directory, and apply the edac_all.patch patch.
+
+
+License
+=======
+
+The source code of PMSCO is licensed under the [Apache License, Version 2.0](http://www.apache.org/licenses/LICENSE-2.0).
+Please read and respect the license agreement.
+
+Please share your extensions of the code with the original author.
+The gitlab facility can be used to create forks and to submit pull requests.
+Attribution notices for your contributions shall be added to the NOTICE.md file.
+
+
+Author
+------
+
+Matthias Muntwiler, <mailto:matthias.muntwiler@psi.ch>
+
+Copyright
+---------
+
+Copyright 2015-2017 by [Paul Scherrer Institut](http://www.psi.ch)
+
+
+Release Notes
+=============
+
+