pygcmc

Minimal Build

From the repository root, build the standalone C++ runner:

cmake -S . -B build -DCMAKE_BUILD_TYPE=Release
cmake --build build --target gcmc_cpu -j4

Run One Example

Run one paper example from the repository examples/ directory:

./examples/t4_lysozyme_pgp_pme/run.sh
cat examples/t4_lysozyme_pgp_pme/runs/paper_summary.log

The script uses gcmc_cpu and writes inputs, logs, timing data, summary.json, and paper_summary.log under the example's runs/ directory.