Python-based Simulations of Chemistry Framework

2021-03-28

• Stable release 1.7.6
• Changelog
• Documentation
• Installation
• Features

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

• A user-guide written in Ipython notebook can be found in https://github.com/pyscf/PySCF_Tutorial. This repository documents the basic structure of PySCF input script and the use of regular methods which were routinely executed in most quantum chemistry packages. It also provides an implementation to drive PySCF program in a simple manner.
• Developer's tutorial can be found in the online documentation http://pyscf.org/pyscf/tutorial.html#tutorial and the repository above https://github.com/pyscf/PySCF_Tutorial/blob/master/dev_guide.ipynb

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), WIREs Comput. Mol. Sci., 8: e1340. doi:10.1002/wcms.1340

Recent developments in the PySCF program package, Qiming Sun, Xing Zhang, Samragni Banerjee, Peng Bao, Marc Barbry, Nick S. Blunt, Nikolay A. Bogdanov, George H. Booth, Jia Chen, Zhi-Hao Cui, Janus J. Eriksen, Yang Gao, Sheng Guo, Jan Hermann, Matthew R. Hermes, Kevin Koh, Peter Koval, Susi Lehtola, Zhendong Li, Junzi Liu, Narbe Mardirossian, James D. McClain, Mario Motta, Bastien Mussard, Hung Q. Pham, Artem Pulkin, Wirawan Purwanto, Paul J. Robinson, Enrico Ronca, Elvira R. Sayfutyarova, Maximilian Scheurer, Henry F. Schurkus, James E. T. Smith, Chong Sun, Shi-Ning Sun, Shiv Upadhyay, Lucas K. Wagner, Xiao Wang, Alec White, James Daniel Whitfield, Mark J. Williamson, Sebastian Wouters, Jun Yang, Jason M. Yu, Tianyu Zhu, Timothy C. Berkelbach, Sandeep Sharma, Alexander Yu. Sokolov, and Garnet Kin-Lic Chan, J. Chem. Phys., 153, 024109 (2020). doi:10.1063/5.0006074

Bug reports and feature requests

Please submit tickets on the issues page.