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ChemCache

Nightly Workflow

Documentation

This repo contains chemical reference data, e.g., atomic basis sets, physical constants, molecular geometries, etc..

Repo structure

ChemCache has two release branches: master and generated_data. master only version controls the scripts for obtaining the reference data and the scripts for generating the source files. generated_data additionally contains the reference data and generated source files. Users of the repo can use whichever branch of the repo is more convenient for them, as the branches are automatically synchronized (i.e, changes to master will automatically cause generated_data to be updated).

Installation

As with the majority of the NWChemEx stack, ChemCache uses CMake and the CMaize library for configuration and building. This means that installation is usually achieved via a variation on:

git clone https://github.com/NWChemEx/ChemCache
cd ChemCache
cmake -H. -Bbuild -D...
cmake --build build --target install

More detailed install instructions can be found here.

Contributing

Acknowledgments

This research was supported by the Exascale Computing Project (17-SC-20-SC), a collaborative effort of the U.S. Department of Energy Office of Science and the National Nuclear Security Administration.