Miscellaneous utilities for Computational Chemistry/Quantum Chemistry/Molecular Dynamics codes and calculations.
Installation: For all these utilities, download the relevant subdirectory tree, then use 'python setup.py install', or use 'python setup.py sdist' to make a pip-installable .tar.gz file in a 'dist' subdirectory.
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gaussian09/opthelp - Find the current best structure in a Gaussian 09 geometry optimization run .log file, then create a new input file starting from that geometry. Useful if you run out of optimization steps and/or patience during a geometry optimization run. 'Best' in this case is defined by the current lowest value of a figure of merit score, calculated as the product of the ratios of the usual 4 numerical optimization parameters to their set target values, with upward rounding to avoid zero values of the figure of merit score. NOTE: this code will currently not copy any custom specified basis sets or 'Output' keyword filenames into the new input file: you must take care of this manually.
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xyz/xyz_to_xyz - general purpose converter between .xyz format files. Currently, only the 'split' operation is active - this splits an input multi-step .xyz geometry file into multiple individually numbered .xyz output files, one per 'frame'.
All software in this repository is Citeware (see LICENCE.txt for details).