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Presentation about ASE:
ase-talk.pdf
List of all modules:
The Atoms object
Working with the array methods of Atoms objects
Unit cell and boundary conditions
Special attributes
Adding a calculator
List-methods
Other methods
List of all Methods
The Atom object
Getting an Atom from an Atoms object
Units
The
ase.data
module
File input and output
Examples
ase-gui
ase-gui basics and command line options
Edit
View
Tools
Setup
Calculate
Command line tools in ASE
Help
Bash completion
Creating atomic structures
Molecules
Common bulk crystals
Nanotubes
Graphene nanoribbons
Surfaces
General crystal structures and surfaces
Structure optimization
Local optimization
Global optimization
Parallel calculations
Visualization
Mayavi
VTK
PrimiPlotter
FieldPlotter
ASE-VTK
Representing atoms
Calculators
Supported calculators
Calculator keywords
QMMM
Calculator interface
Electronic structure calculators
Constraints
The FixAtoms class
The FixBondLength class
The FixBondLengths class
The FixedLine class
The FixedPlane class
The FixedMode class
The Hookean class
The FixInternals class
Combining constraints
Making your own constraint class
The Filter class
The UnitCellFilter class
The StrainFilter class
Nudged elastic band
The NEB class
Interpolation
Trajectories
Restarting
Climbing image
Parallelization over images
Analysis of output
Vibration analysis
Phonon calculations
Example
Phase diagrams and Pourbaix diagrams
Pourbaix diagrams
Thermochemistry
Ideal-gas limit
Harmonic limit
Crystals
Background
Infrared intensities
Molecular dynamics
Choosing the time step
File output
Logging
Constant NVE simulations (the microcanonical ensemble)
Constant NVT simulations (the canonical ensemble)
Constant NPT simulations (the isothermal-isobaric ensemble)
Density Functional Theory
Brillouin zone sampling
Maximally localized Wannier functions
Density of states
Band gap
STM images
Bader Analysis
Electron transport
The data module
Atomic data
Molecular data
S22, s26, and s22x5 data
Trajectory files
Trajectory
PickleTrajectory
BundleTrajectory
See also
Utillity functions and classes
Equation of state
Geometry tools
Symmetry analysis
Phonons
Building neighbor-lists
Setting up an OPLS force field calculation
Modified xyz
Defining the force field
A database for atoms
What’s in the database?
ase-db
Integration with other parts of ASE
Browse database with your web-browser
Python Interface
Genetic Algorithm
Optimization with a Genetic Algorithm
GA Search for stable FCC alloys
Dimer method
ASE
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