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postg-parser

postg-parser is a python parser for the XDM calculation code, postg.

Development

post-parser depends on openbabel and pybel (Python bindings for openbabel). Before installing the dependencies, you need to install openbabel individually. As there are a few problems with pybel and the stable versions of openbabel, clone the master branch and compile it:

git clone https://github.com/openbabel/openbabel.git
mkdir build
cd build
cmake ../openbabel -DPYTHON_BINDINGS=ON
make
make install

Clone the postg-parser and cd in to it:

git clone https://github.com/RowleyGroup/postg-parser.git
cd postg-parser

Then you can use pip to install the dependencies needed for developing the package.

pip install -r requirements-dev.txt

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A python parser for the XDM calculation code, postg

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