Package matsci

Materials Science functionality

Submodules

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schrodinger.application.matsci.amorphous: Builder classes for making amorphous cells
schrodinger.application.matsci.atomicsymbols: The full set of atomic symbols and characters that begin atomic symbols.
schrodinger.application.matsci.atomicsymbolsgui: GUI elements that help with atomic symbols
schrodinger.application.matsci.basiselements
schrodinger.application.matsci.buildcomplex: This module assists in building organometallic complexes.
schrodinger.application.matsci.builderwidgets: Common widgets and code for builders such as the TM Complex Builder and the Oligamer builder
schrodinger.application.matsci.chargegui: Classes to aid in assigning charges to atoms in a GUI
schrodinger.application.matsci.clusterstruct: Functions to aid in pulling dimers or clusters of nearest neighbors from a larger structure.
schrodinger.application.matsci.clusterstructgui: GUI elements to aid in pulling dimers or clusters of nearest neighbors from a larger structure.
schrodinger.application.matsci.coarsegrain
schrodinger.application.matsci.desmondutils: Utilities for working with Desmond.
schrodinger.application.matsci.enumeration: A class and function that help enumerate possibilities - could be enumerating over items of a list or enumerating the element at various atom positions in a structure, for instance.
schrodinger.application.matsci.espresso: Quantum Espresso integration functionality
- schrodinger.application.matsci.espresso.ppdb: Classes and functions to deal with pseudopotentials database.
- schrodinger.application.matsci.espresso.qeinput: Classes and functions to deal with XML input generation for Quantum Espresso.
- schrodinger.application.matsci.espresso.qeoutput: Classes and functions to deal reading XML generated by Quantum Espresso.
- schrodinger.application.matsci.espresso.utils
schrodinger.application.matsci.genetic_optimization: Genetic optimization module.
- schrodinger.application.matsci.genetic_optimization.genetic_optimization: Classes and functions for the genetic optimization module.
schrodinger.application.matsci.guibase: GUI classes/function shared by multiple Materials Science panels.
schrodinger.application.matsci.jaguarworkflows: Workflow and Step classes to aid in running a series of Jaguar jobs.
schrodinger.application.matsci.jobdirdlg: A dialog for obtaining a job directory of a previously submitted job
schrodinger.application.matsci.jobutils
schrodinger.application.matsci.mecp_mod: Classes and functions for finding MECPs.
schrodinger.application.matsci.montecarlo: Classes related to Monte Carlo simulations
schrodinger.application.matsci.msicons
- schrodinger.application.matsci.msicons.controlicons
schrodinger.application.matsci.mswidgets: Contains widgets that are useful in MatSci panels.
schrodinger.application.matsci.nano: Nanostructure module.
- schrodinger.application.matsci.nano.check: Classes and functions for checking nanostructure input.
- schrodinger.application.matsci.nano.constants: Constants for building nanostructures.
- schrodinger.application.matsci.nano.interface_mod: Classes and functions to create interface models.
- schrodinger.application.matsci.nano.particle: Classes and functions to create nanoparticles.
- schrodinger.application.matsci.nano.plane: Classes and functions for crystal planes.
- schrodinger.application.matsci.nano.sheet: Classes and functions for making honeycomb nanosheets.
- schrodinger.application.matsci.nano.slab: Classes and functions to create surface models.
- schrodinger.application.matsci.nano.surfaces_interfaces_mod: Classes and functions to enumerate surfaces and interfaces.
- schrodinger.application.matsci.nano.tube: Classes and functions for building single- and multi-walled nanotubes.
- schrodinger.application.matsci.nano.util: Utility functions for nanostructures.
- schrodinger.application.matsci.nano.xtal: Classes and functions for creating crystals by unit cell.
schrodinger.application.matsci.optoelectronics: Constants and other commonly used optoelectronics objects
schrodinger.application.matsci.property_names: Constants for CT-level Materials Science properties.
schrodinger.application.matsci.qualityslider: A QSlider that allows the user to select Jaguar keywords based on Coarse/Medium/Accurate settings.
schrodinger.application.matsci.reorder: Creates a frame that contains widgets to aid in reordering two structures to have the same atom order, plus functions to estimate atom ordering.
schrodinger.application.matsci.reordergui: This module contains classes to enable use of the reorder module in a GUI.
schrodinger.application.matsci.rxn_channel: Reaction channel module.
- schrodinger.application.matsci.rxn_channel.rxn_channel: Classes and functions for building reaction channels.
schrodinger.application.matsci.rxn_path: Classes and functions for generating reaction paths.
schrodinger.application.matsci.shapes: Classes and functions to handle various shapes.
schrodinger.application.matsci.smartsutils
schrodinger.application.matsci.smartsutilsgui
schrodinger.application.matsci.spectra
schrodinger.application.matsci.textlogger: Class to set up a nicely formatted logger
schrodinger.application.matsci.zmutils: Contains classes for working with Z-Matrices

Variables

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__package__ = None
hash(x)