This project includes OpenBlas, OpenMP, and MPI implementations of MP2 energies.
OpenBLAS/0.3.7, openmpi/4.1.3, python/3.9.12, and gcc/12.1.0 are required to run this code
The project is divided into six folders.
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Helper files contains python files required to parse inputs into a readable format.
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Implementation and its subfolders hold all the implementation files.
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Milestone contains milestone reports.
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References contains reference papers for our project.
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Summary contains miscellaneous images, pipelines, and workflow.
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Test contains the test data used to run our calculations.
Inputs are obtained from the Q-Chem software package and must be parsed using helper files. The suggested location to put them is in test and edit the path within the implementation files (see README in implementation folder)
Contributions are welcome and encouraged. Please test code locally before committing any changes.