chemPackage

Python package created to manipulate NWChem and ADF input and output files along with plain XYZ files

installation of the package is done from the master directory through pip by running

pip install .

Dependencies

As of now, the only dependency outside the normal realm of packages like numpy is natsort. This package can be found and installed through pip or conda.

Fortran interface

Fortran are interfaced with f2py from numpy. Source code is located under src/chemPackage/f2py and src/mfunc. Both are built with make during pip install.

Additional Notes

This package is still experimental. There are files and routines that still do not have unit tests and have not been verified. If you use any functions that do not have a corresponding unit test, there is a high chance that the results may not be correct. If any issues are found, please open an issue and it will be addressed.

example

The main use of the chemPackage all centers around the collect function

In [1]: from chemPackage import collect

In [2]: f = collect('unitTests/sampleCoords.xyz')

In [3]: f.coordinates
Out[3]:
array([[ 0.  ,  0.  ,  0.  ],
       [ 0.75,  0.75,  0.  ],
       [-0.75,  0.75,  0.  ],
       [ 0.  ,  0.  , -5.  ],
       [ 0.  ,  0.  ,  5.  ],
       [ 0.  , 10.  ,  0.  ],
       [ 0.  ,  0.  ,  7.  ]])