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qmpy

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A toolkit for storing crystal structure data, automating density-functional calculations, handling computational resources and performing thermodynamic analysis. qmpy is used to run and maintain the Open Quantum Materials Database (oqmd.org).

Install qmpy with pip:

pip install qmpy

For more complete documentation, see: http://oqmd.org/static/docs/index.html

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A suite of computational materials science tools.

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