Apps by atenderholt

PySpline 1.1

FREE
PySpline is a graphical, cross-platform program for processing X-ray absorption spectroscopy (XAS) and Extended X-ray absorption fine structure (EXAFS) data. It allows processing parameters to be adjusted and observe the effect on R-space data.

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PyMOlyze 2.0

FREE
PyMOlyze is a graphical program to analyze the results of quantum chemistry (HF/DFT) calculations. Features include various population analyses, fragment analysis, monitoring structures during an optimization, and a simple, but powerful, XYZ editor.

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PyDespike 1.0.0

FREE
PyDespike is a cross platform (Windows, Mac, Linux) program written in Python using the PyQt and PyQwt libraries used to graphically process (despike) raman or other spectroscopic data in an efficient manner.

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cclib 1.3

FREE
IMPORTANT! As of version 1.2, cclib development has moved to github. Please use the flowing pages for up-to-date information about cclib:Repository (source code, tracker) - Online documentation - cclib is an open source library, written in Python,...

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QMForge 2.2

FREE
QMForge reads output from various quantum mechanical calculations and provides tools for analyzing these results. Specifically, population (Mulliken and C-squared), fragment, and charge decomposition analyses are available.See for more info....

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