Installation

The easiest way to install chemparseplot is via pip:

pip install chemparseplot
# For plotting
pip install matplotlib

Local clones of the GitHub repo are best served setting up the maximally reproducible development environment:

# Probably in $HOME/Git/Github
git clone git@github.com:HaoZeke/chemparseplot
cd chemparseplot
# For a reproducible python version
pixi shell
pdm install -dG:all

Auxiliary Software

Since chemparseplot is meant to facilitate working with the results of computational chemistry / atomic physics codes, some links to commonly used tools are enumerated below. Note that technically it is the outputs of these codes which is required, not the codes themselves.

• ORCA can be obtained (freely) after registering on their forum

• ASE, the atomic simulation environment, is also on PyPI and can be installed via pip

• eON is freely available and earlier development versions are on svn.[1]

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[1]

However, many of the workflows used with eON are in private development on GitHub, reach out to the group of Hannes Jónsson or Graeme Henkelman for access