D1.6 release of BioExcel QM/MM Benchmark Suite

An update to the previous D1.4 release of the BioExcel QM/MM benchmark suite (see https://doi.org/10.5281/zenodo.3885124), provided as part of deliverable D1.6.

This is a snapshot of the repository available at  https://github.com/bioexcel/qmmm_benchmark_suite

Compared to the previous (D1.4) release, a number of additional benchmarks were included in order to facilitate systematic performance profiling, namely: 

Versions of the MQAE (solute-solvent), ClC (ion channel), and CBD_PHY (phytochrome) benchmarks that use the hybrid DFT functionals PBE0 and B3LYP to incorporate Hartree-Fock exchange energy (the initial release of the benchmark suite included only the GGA functionals PBE and BLYP).

Versions of the MQAE and ClC benchmarks that make use of the Auxiliary Density Matrix Method (ADMM) to markedly reduce the high computational cost of the molecular environment optimized MOLOPT basis set when used in combination with hybrid functionals such as B3LYP and PBE0.

Versions of the MQAE and ClC benchmarks that use the EMSL basis set in combination with the B3LYP hybrid functional. 

A version of the ClC-19 benchmark that uses the HFX basis set in combination with the B3LYP hybrid functional.

A version of the MQAE benchmark in which the linear size of the cell defining the quantum region is increased by a factor 2, i.e. where the volume of the quantum region is enlarged by a factor 8