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Project description
matmalib
About
This is a Python package designed by the Marianski Lab to easily create and design figures for publication, do data analysis from reading the output files of several commonly used QChem software such as Gaussian 16, ORCA, CP2k FHI-AIMS, and GROMMACS, create input files for these pieces of ssoftware and help automate several different computational chemistry workflows.
Documentation for the colors can be found here
Dependencies
You need the following python packages to use this package:
Python >= 3.12
Numpy
Matplotlib
Colormap
Networkx
py3Dmol
In your conda environment, run:
conda install numpy matplotlib colormap networkx py3Dmol
Install Instructions
To install the package you can run
pip install matmalib
To update the package:
pip install matmalib --upgrade
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python-publish.yml on marianski-lab/matmalib
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