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ALFF: PES calculation

alff_pes is a command-line tool designed to perform the calculation of Potential Energy Surfaces (PES). The following tasks are run automatically without the need for any user intervention:

  • Build atomic structures
  • Generate DFT/MD codes to optimize atomic structures
  • Submit the optimization jobs to the clusters, monitor the job status, and get back the DFT calcualation results
alff_pes PARAM.yml MACHINE.yml
  • PARAM.yml: The parameters of the generator.
  • MACHINE.yml: The settings of the machines running the generator's subprocesses.