A high-performance quantum chemistry package designed for parallel OSV-MP2 and MBE(3)-OSV-MP2 calculations on CPU and GPU architectures.

• Hartree Fock
• OSV-MP2, MBE(3)-OSV-MP2, and MBE(3)-OSV-MP2 with global corrections
• Density fitting: incore, outcore and direct
• Without density fitting (for HF on GPU only): direct
• Energy

• Gradients for HF and MP2

• numpy
• scipy
• psutil
• pyscf
• mpi4py
• h5py (mpi-io)

• cuda-toolkit
• cupy
• gpu4pyscf

• openMM
• ParmEd

Verify that all required dependencies are installed by running:

python check_dependency.py

From your project root (where the ./src directory is located), execute the following:

mkdir build && cd build
cmake ../src
cmake --build . -j8

• Manual BLAS Path: Use this if auto-detection fails.

  cmake ../src -DBLAS_ROOT=/PATH_TO_BLAS/include

• Multiple CUDA Architectures:

  cmake ../src -DCUDA_ARCHITECTURES="75;80;86"

Add the following to your shell configuration (e.g., .bashrc) or run them in your current session:

# Replace PATH_TO_OSVMP2 with your actual installation path
export OSVPATH=PATH_TO_OSVMP2
export PYTHONPATH=$OSVPATH:$PYTHONPATH
export osvmp2=$OSVPATH/osvmp2/opt_df.py

For detailed configuration examples, please refer to the examples/ directory.

To run a calculation using ncore CPU cores:

mpirun -np ncore python $osvmp2 xxx.inp

1. Set the ngpu parameter within your .inp file.
2. The number of MPI processes (ncore) must be equal to the number of GPUs (ngpu).

mpirun -np ngpu python $osvmp2 xxx.inp

If OSVMP2 contributes to your research, please cite the following papers:

• CPU platform: Liang, Q.; Yang, J. Third-Order Many-Body Expansion of OSV-MP2 Wave Function for Low-Order Scaling Analytical Gradient Computation. J. Chem. Theory Comput. 2021, 17, 6841–6860. doi:10.1021/acs.jctc.1c00561

• GPU platform: Liang, Q.; Yang, J. Multi-GPU MBE(3)-OSV-MP2 for performant large-scale ab initio calculations. arXiv: 2603.16575, 2026. https://arxiv.org/abs/2603.16575

This project is licensed under the Creative Commons Attribution-NonCommercial 4.0 International License.