winak is a package that contains efficient routines to construct and employ curvilinear coordinates.
Additionally it contains routines to utilize such coordinates for different applications.
Currently this only amounts to their use in global structure optimization in chemistry.
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Python 2.7.x
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NumPy >=1.6
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Scipy >=0.12
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Cython>=0.20
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scikits.sparse >=0.1 Scikits.Sparse (depends itself on CHOLMOD/SuiteSparse , available via pip install scikits.sparse )
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Atomic Simulation Environment ASE
- After installing all dependencies, just issue make and include build/ into PYTHONPATH
winak is licensed under the GNU General Public License, version 3 (gnu.org/licenses/gpl.html) winak uses certain parts of the package thctk by Christoph Scheurer and from other sources, all listed under LICENSES