AiiDA plugin for ASE
- From PyPI
pip install aiida-ase
- From this repository (useful for development):
git clone https://github.com/aiidateam/aiida-ase
pip install -e aiida-ase
The main goal of this plugin is to be a wrap around for ASE.
To make it easy to setup the calculation generate a builder
as follows
AseCalculation = CalculationFactory('ase.ase')
builder = AseCalculation.get_builder()
The main parameters for the builder that need to be specified are:
- Code
from aiida.orm import load_code
code = load_code('your-code-here@your-computer-here')
builder.code = code
NOTE: If using GPAW, there are two possibilities to set up the calculator a. Specify the Python executable with specific module loaded for GPAW b. Specify directly the GPAW executable. In this case a CMDLINE parameter will be needed (see below).
- Structure
builder.structure = structure
- k-points data
kpoints = KpointsData()
kpoints.set_kpoints_mesh([2,2,2]) # choose the right mesh here
builder.kpoints = kpoints
- Parameters
An example parameter set for GPAW is shown here in parts. See the examples
folder for specific examples for other functionality (will be constantly updated).
Define a calculator for a PW
calculation with GPAW. Here the name
of the calculator is set to GPAW, args
is the equivalent of arguments passed into the calculator used in ASE. Note that the @function
functionality enables passing arguments to a function inside the calculators. In this example the equivalent ASE command is PW(300)
. Other arguments such as convergence
and occupations
can be added.
calculator = {
'name': 'gpaw',
'args': {
'mode': {
'@function': 'PW',
'args': {'ecut': 300}
},
'convergence': {
'energy': 1e-9
},
'occupations': {
'name': 'fermi-dirac',
'width':0.05
}
}
Add here tags that will be written as atoms.get_xyz()
, so for example the first item will be atoms.get_temperature()
.
atoms_getters = [
'temperature',
['forces', {'apply_constraint': True}],
['masses', {}],
]
Some addition utility functions are:
pre_lines
: list of lines to added to the start of the python filepost_lines
: list of lines to added to the end of the python fileextra_imports
: list of extra imports as separated strings, for example["numpy", "array"]
will lead tofrom numpy import array
- If using GPAW it is possible to run parallel calculations using
/path/to/execut/gpaw python run_gpaw.py
. Set up the code through AiiDA by adding in thegpaw
executable. The add thepython
tag using the command line option
settings = {'CMDLINE': ['python']}
builder.settings = orm.Dict(settings)
- If the code you are interested in is present in this plugin registry it might make more sense to use that https://aiidateam.github.io/aiida-registry/
The documentation for this package can be found on Read the Docs at http://aiida-ase.readthedocs.io/en/latest/