Python-based Simulations of Chemistry Framework
- 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
Using Intel MKL as BLAS library. Enabling the cmake options
-DBLA_VENDOR=Intel10_64lp_seqwhen 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 ...
- A user-guide written in Ipython notebook can be found in https://github.com/nmardirossian/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://sunqm.github.io/pyscf/tutorial.html#tutorial and the repository above https://github.com/nmardirossian/PySCF_Tutorial/blob/master/dev_guide.ipynb
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