Paket: gausssum (3.0.2-2)

[ Källkod: gausssum  ]

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.

Märken: Field: Chemistry, Implemented in: Python, Role: Program

Andra paket besläktade med gausssum

• dep: gnuplot

  Command-line driven interactive plotting program.
  också ett virtuellt paket som tillhandahålls av gnuplot-nox, gnuplot-qt, gnuplot-x11

• dep: python3

  interactive high-level object-oriented language (default python3 version)

• dep: python3-cclib

  Parsers and algorithms for computational chemistry (Python3 module)

• dep: python3-matplotlib

  Python based plotting system in a style similar to Matlab (Python 3)

• dep: python3-numpy

  Fast array facility to the Python 3 language

• dep: python3-tk

  Tkinter - Writing Tk applications with Python 3.x

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Arkitektur	Paketstorlek	Installerad storlek	Filer
all	95,7 kbyte	349,0 kbyte	[filförteckning]