This repo contains chemical reference data, e.g., atomic basis sets, physical constants, molecular geometries, etc..
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).
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 installMore detailed install instructions can be found here.
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.