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README.md

Python-based Simulations of Chemistry Framework

Build Status codecov

2020-8-2

Installation

  • Prerequisites

    • Cmake 2.8 or higher
    • Python 2.6, 2.7, 3.4 or higher
    • Numpy 1.8.0 or higher
    • Scipy 0.10 or higher (0.12.0 or higher for python 3.4 - 3.8)
    • h5py 2.3.0 or higher (requires HDF5 1.8.4 or higher)
  • Compile core module

      cd pyscf/lib
      mkdir build; cd build
      cmake ..
      make
    

    Note during the compilation, external libraries (libcint, libxc, xcfun) will be downloaded and installed. If you want to disable the automatic downloading, this document shows how to manually build these packages and PySCF C libraries.

  • To export PySCF to Python, you need to set environment variable PYTHONPATH. E.g. if PySCF is installed in /opt, your PYTHONPATH should be

      export PYTHONPATH=/opt/pyscf:$PYTHONPATH
    
  • Using Intel MKL as BLAS library. Enabling the cmake options -DBLA_VENDOR=Intel10_64lp_seq when executing cmake

      cmake -DBLA_VENDOR=Intel10_64lp_seq ..
    
  • Using DMRG as the FCI solver for CASSCF. There are two DMRG solver interfaces available in pyscf. Block (https://sanshar.github.io/Block) CheMPS2 (https://github.com/SebWouters/CheMPS2) After installing the DMRG solver, create a file dmrgscf/settings.py to store the path where the DMRG solver was installed.

  • Using FCIQMC as the FCI solver for CASSCF. NECI (https://github.com/ghb24/NECI_STABLE) After installing the NECI, create a file future/fciqmc/settings.py to store the path where the NECI was installed.

  • Using optimized integral library on X86 platform. Qcint is a branch of libcint library. It is heavily optimized against X86_64 platforms. To replace the default libcint library with qcint library, edit the URL of the integral library in lib/CMakeLists.txt file

      ExternalProject_Add(libcint
        GIT_REPOSITORY https://github.com/sunqm/qcint.git
        ...
    

Tutorials

Citing PySCF

The following paper should be cited in publications utilizing the PySCF program package:

PySCF: the Python-based Simulations of Chemistry Framework, Q. Sun, T. C. Berkelbach, N. S. Blunt, G. H. Booth, S. Guo, Z. Li, J. Liu, J. McClain, E. R. Sayfutyarova, S. Sharma, S. Wouters, G. K.-L. Chan (2018), PySCF: the Python‐based simulations of chemistry framework. WIREs Comput. Mol. Sci., 8: e1340. doi:10.1002/wcms.1340

Bug reports and feature requests

Please submit tickets on the issues page

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