eLxr packages [ bianca ]
[ ソース: gausssum ]
パッケージ: gausssum (3.0.2-2)
parse and display Gaussian, GAMESS, and etc's output
GaussSum parses the output files of ADF, GAMESS, GAMESS-UK, Gaussian, Jaguar and PC GAMESS calculations to extract useful information.
GaussSum uses GNUPlot to display the progress of geometry optimisations, density of states spectrum, UV-VIS spectra, IR spectra, Raman spectra, and electron density difference maps. It can also display all lines containing an arbitrary phrase and more.
その他の gausssum 関連パッケージ
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- dep: gnuplot
- Command-line driven interactive plotting program.
以下のパッケージによって提供される仮想パッケージでもあります: gnuplot-nox, gnuplot-qt, gnuplot-x11
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- dep: python3
- interactive high-level object-oriented language (default python3 version)
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- dep: python3-cclib
- Parsers and algorithms for computational chemistry (Python3 module)
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- dep: python3-matplotlib
- Python based plotting system in a style similar to Matlab
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- dep: python3-numpy
- Python library for numerical computations (Python 3)
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- dep: python3-tk
- Tkinter - Writing Tk applications with Python 3.x