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inputs

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

README

    • Input files directory --
  • This is the directory containing the input classes.
  • Files:
    • atoms.py: Creates objects that deal with classical simulations.
    • barostats.py: Creates objects that deal with constant pressure and stress simulations.
    • beads.py: Creates objects that deal with quantum simulations.
    • cell.py: Creates objects that deal with the simulation box.
    • ensembles.py: Creates objects that deal with the different ensembles.
    • forces.py: Creates objects that deal with the jobs to send to the driver code.
    • initializer.py: Creates the objects that deal with initializing the simulation.
    • interface.py: Creates objects that deal with socket creation.
    • normalmodes.py: Creates the objects that deal with the normal mode transformation.
    • outputs.py: Creates objects that deal with output files.
    • prng.py: Creates the objects that deal with random number generation.
    • simulation.py: Creates objects that deal with all the top level information, such as input/output.
    • thermostats.py: Creates objects that deal with constant temperature simulations.
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