コード例 #1
0
    'phonons': motion.phonons.InputDynMatrix(),
    'geop': motion.geop.InputGeop(),
    'neb': motion.neb.InputNEB(),
    'thermostats': thermostats.InputThermo(),
    'forcefield': forcefields.InputForceField(),
    'ffsocket': forcefields.InputFFSocket(),
    'fflj': forcefields.InputFFLennardJones(),
    'ffdebye': forcefields.InputFFDebye(),
    'ffplumed': forcefields.InputFFPlumed(),
    'ffyaff': forcefields.InputFFYaff(),
    'forcecomponent': forces.InputForceComponent(),
    'forces': forces.InputForces(),
    'atoms': atoms.InputAtoms(),
    'beads': beads.InputBeads(),
    'prng': prng.InputRandom(),
    'normalmodes': normalmodes.InputNormalModes(),
    'nmfrequencies': normalmodes.InputNMFrequencies(),
    'init_file': initializer.InputInitFile(),
    'init_pos': initializer.InputInitPositions(),
    'init_mom': initializer.InputInitMomenta(),
    'init_lab': initializer.InputInitLabels(),
    'init_mass': initializer.InputInitMasses(),
    'init_vel': initializer.InputInitVelocities(),
    'init_cell': initializer.InputInitCell(),
    'init_therm': initializer.InputInitThermo(),
    'initializer': initializer.InputInitializer(),
    'output': outputs.InputOutputs(),
    'properties': outputs.InputProperties(),
    'checkpoint': outputs.InputCheckpoint(),
    'trajectory': outputs.InputTrajectory()
}
コード例 #2
0
    "geop": motion.geop.InputGeop(),
    "neb": motion.neb.InputNEB(),
    "thermostats": thermostats.InputThermo(),
    "forcefield": forcefields.InputForceField(),
    "ffsocket": forcefields.InputFFSocket(),
    "fflj": forcefields.InputFFLennardJones(),
    "ffdebye": forcefields.InputFFDebye(),
    "ffplumed": forcefields.InputFFPlumed(),
    "ffyaff": forcefields.InputFFYaff(),
    "ffsgdml": forcefields.InputFFsGDML(),
    "forcecomponent": forces.InputForceComponent(),
    "forces": forces.InputForces(),
    "atoms": atoms.InputAtoms(),
    "beads": beads.InputBeads(),
    "prng": prng.InputRandom(),
    "normalmodes": normalmodes.InputNormalModes(),
    "nmfrequencies": normalmodes.InputNMFrequencies(),
    "init_file": initializer.InputInitFile(),
    "init_pos": initializer.InputInitPositions(),
    "init_mom": initializer.InputInitMomenta(),
    "init_lab": initializer.InputInitLabels(),
    "init_mass": initializer.InputInitMasses(),
    "init_vel": initializer.InputInitVelocities(),
    "init_cell": initializer.InputInitCell(),
    "init_therm": initializer.InputInitThermo(),
    "initializer": initializer.InputInitializer(),
    "output": outputs.InputOutputs(),
    "properties": outputs.InputProperties(),
    "checkpoint": outputs.InputCheckpoint(),
    "trajectory": outputs.InputTrajectory(),
}