Open Photoionization Docker Stacks

Docker stacks for a range of open-source tools for simulation and analysis for photoionization problems.

03/04/22 - in progress.

Tools

• Stand-alone

  • ePolyScat Computation of electron-molecule scattering and photoionization. (Fortran) (Note this build requires user-supplied source code, see the readme for details.)
  • Limapack Computation of molecular aligment. (C)

• Builds with Jupyter Lab

  • ePSproc Post-processing for ePolyScat matrix elements, including molecular and aligned frame photoelectron angular distributions. Many tools can also be used without ePolyScat. (Python)
  • Luna.jl (from Lupo Lab) Simulation of nonlinear optical dynamics — both in waveguides (such as optical fibres) and free-space geometries. (Julia)
  • PEMtk The photoelectron metrology toolkit. Experimental and theoretical analysis tools. (Python, note development version uses ePSproc on the back-end.)
  • Quantum Metrology with Photoelectrons Vol. 3 can be found in a separate repository, including Dockerfiles, or on DockerHub or Zenodo . This image contains ePSproc & PEMtk, plus the book source code and all required packages.

To follow

Gamess builds (will require user-supplied source code).

Gamess existing Docker options:

• https://github.com/DrSnowbird/docker-hpc-gamess-ubuntu (set to local copy of source code)
• https://github.com/saromleang/docker-gamess (with source download, requires weekly password from https://www.msg.chem.iastate.edu/gamess/License_Agreement.html)
• https://catalog.ngc.nvidia.com/orgs/hpc/containers/gamess (Nvidia CUDA-accelerated version)

See also

• For an online version of ePS and other tools, try the AMOS gateway.