mdsuite.database package¶
Submodules¶
- mdsuite.database.calculator_database module
- mdsuite.database.data_manager module
- mdsuite.database.database_base module
- mdsuite.database.experiment_database module
- License
- Contact Information
- Citation
- Summary
ExperimentDatabase
ExperimentDatabase.active
ExperimentDatabase.box_array
ExperimentDatabase.export_property_data()
ExperimentDatabase.get_db()
ExperimentDatabase.molecules
ExperimentDatabase.number_of_atoms
ExperimentDatabase.number_of_configurations
ExperimentDatabase.property_groups
ExperimentDatabase.read_files
ExperimentDatabase.sample_rate
ExperimentDatabase.set_db()
ExperimentDatabase.simulation_data
ExperimentDatabase.species
ExperimentDatabase.temperature
ExperimentDatabase.time_step
ExperimentDatabase.units
ExperimentDatabase.version
ExperimentDatabase.volume
LazyProperty
- mdsuite.database.mdsuite_properties module
- License
- Contact Information
- Citation
- Summary
MDSuiteProperties
MDSuiteProperties.scaled_positions
MDSuiteProperties.box_length
MDSuiteProperties.time_step
MDSuiteProperties.sample_rate
MDSuiteProperties.angular_velocity_non_spherical
MDSuiteProperties.angular_velocity_spherical
MDSuiteProperties.box_images
MDSuiteProperties.box_length
MDSuiteProperties.charge
MDSuiteProperties.dipole_orientation_magnitude
MDSuiteProperties.energy
MDSuiteProperties.forces
MDSuiteProperties.integrated_heat_current
MDSuiteProperties.ionic_current
MDSuiteProperties.kinaci_heat_current
MDSuiteProperties.kinetic_energy
MDSuiteProperties.momenta
MDSuiteProperties.momentum_flux
MDSuiteProperties.positions
MDSuiteProperties.potential_energy
MDSuiteProperties.sample_rate
MDSuiteProperties.scaled_positions
MDSuiteProperties.scaled_unwrapped_positions
MDSuiteProperties.stress
MDSuiteProperties.stress_viscosity
MDSuiteProperties.temperature
MDSuiteProperties.thermal_flux
MDSuiteProperties.time
MDSuiteProperties.time_step
MDSuiteProperties.torque
MDSuiteProperties.translational_dipole_moment
MDSuiteProperties.unwrapped_positions
MDSuiteProperties.velocities
MDSuiteProperties.velocities_from_positions
- mdsuite.database.project_database module
- mdsuite.database.scheme module
- mdsuite.database.simulation_database module
- License
- Contact Information
- Citation
- Summary
Database
Database.path
Database.add_data()
Database.add_dataset()
Database.change_key_names()
Database.check_existence()
Database.database_exists()
Database.get_data_size()
Database.get_database_summary()
Database.get_load_time()
Database.get_memory_information()
Database.initialize_database()
Database.load_data()
Database.resize_datasets()
MoleculeInfo
PropertyInfo
SpeciesInfo
TrajectoryChunkData
TrajectoryMetadata
TrajectoryMetadata.n_configurations
TrajectoryMetadata.species_list
TrajectoryMetadata.box_l
TrajectoryMetadata.sample_rate
TrajectoryMetadata.sample_step
TrajectoryMetadata.temperature
TrajectoryMetadata.simulation_data
TrajectoryMetadata.box_l
TrajectoryMetadata.n_configurations
TrajectoryMetadata.sample_rate
TrajectoryMetadata.sample_step
TrajectoryMetadata.simulation_data
TrajectoryMetadata.species_list
TrajectoryMetadata.temperature
- mdsuite.database.types module
Module contents¶
MDSuite: A Zincwarecode package.
License¶
This program and the accompanying materials are made available under the terms of the Eclipse Public License v2.0 which accompanies this distribution, and is available at https://www.eclipse.org/legal/epl-v20.html
SPDX-License-Identifier: EPL-2.0
Copyright Contributors to the Zincwarecode Project.
Contact Information¶
email: zincwarecode@gmail.com github: https://github.com/zincware web: https://zincwarecode.com/
Citation¶
If you use this module please cite us with: