.M"""bgd                                               
                     ,MI    "Y                                               
`7MMpdMAo.`7M'   `MF'`MMb.   `7MMpdMAo.  ,6"Yb.`7M'    ,A    `MF'`7MMpMMMb.  
  MM   `Wb  VA   ,V    `YMMNq. MM   `Wb 8)   MM  VA   ,VAA   ,V    MM    MM  
  MM    M8   VA ,V   .     `MM MM    M8  ,pm9MM   VA ,V  VA ,V     MM    MM  
  MM   ,AP    VVV    Mb     dM MM   ,AP 8M   MM    VVV    VVV      MM    MM  
  MMbmmd'     ,V     P"Ybmmd"  MMbmmd'  `Moo9^Yo.   W      W     .JMML  JMML.
  MM         ,V                MM                                            
.JMML.    OOb"               .JMML.

pySpawn17

version 1.0

created by Benjamin G. Levine Stony Brook University

A trim but extensible full multiple spawning software package, written in python and distributed under the MIT License.

Citation

If you use pySpawn, we ask that you cite the paper at the following DOI:

https://doi.org/10.1021/acs.jctc.0c00575

If you use the OpenMolcas interface, please cite both the paper above and the paper at the following DOI:

https://doi.org/10.1021/acs.jctc.4c00855

License

See LICENSE file

Features

This is an ab initio multiple spawning code written in python. It is designed to be rather minimalistic, but easily extensible. Right now, it has the following features:

• Runs in the adiabatic representation with derivative couplings computed via NPI.
• Interface to (a development version of) TeraChem via the tcpb interface.
• Interface to OpenMolcas
• An analysis module for processing of simulation data.

This code is currently under development. Example jobs are provided. Documentation is present, but a work in progress.

Interfaces

At present only two interfaces are provided: one for (a development version of) TeraChem and one for OpenMolcas.

Contact

pySpawn is developed and maintained primarily by Benjamin G. Levine, ben.levine@stonybrook.edu.