예제 #1
0
 'alchemy': motion.alchemy.InputAlchemy(),
 'instanton': motion.instanton.InputInst(),
 '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(),
예제 #2
0
 "instanton": motion.instanton.InputInst(),
 "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(),
 "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(),