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engine

README
__init__.py
atoms.py
barostats.py
beads.py
cell.py
ensembles.py
forces.py
initializer.py
normalmodes.py
outputs.py
properties.py
simulation.py
thermostats.py

README

    • Engine code directory --
  • This is the directory containing all the major class definitions.
  • Files:
    • atoms.py: Deals with classical simulations.
    • barostats.py: Deals with constant pressure simulations.
    • beads.py: Deals with quantum simulations.
    • cell.py: Deals with the simulation box.
    • ensembles.py: Deals with the different ensembles.
    • forces.py: Deals with creating the jobs to send to the driver code.
    • initializer.py: Deals with initialization of the simulation.
    • normalmodes.py: Deals with the normal mode transformations.
    • outputs.py: Deals with the output files.
    • properties.py: Deals with calculating all the output properties.
    • simulation.py: Deals with all the top level information, such as input/output.
    • thermostats.py: Deals with constant temperature simulations.
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