BerkeleyGW Tools Copyright (C) 2011 Felipe Homrich da Jornada
This python package provides a set of abstraction classes and tools to convert, analyze and hack BerkeleyGW-related data.
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Extract this repository to a directory DIR. If you wish to clone the repository (recommended), do something like:
$ cd ~/ $ git clone https://[email protected]/jornada/berkeleygw-tools.git bgw-tools
where user is your bitbucket username. In this example, DIR=$HOME/bgw-tools
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Add the following line to your ~/.bashrc or ~/.zshrc: export PYTHONPATH=${PYTHONPATH}:DIR
To test the installation, follow these steps:
- Open a new terminal (or type ". ~/.bashrc" or ". ~/.zshrc")
- Go to a directory with a BGW-compatible WFN
- Lunch python
- Type from bgwtools.IO.wfn import wfnIO wfn = wfnIO('WFN') print wfn
- If you don't see some neat stuff, see step (2) of the INSTALL part.
- Happy BerkeleyGW hacking :-)