In this section, we describe how to get the results of a calculation after it has been parsed by AiiDA, or the input and output of a generic Node. When a calculation is done on the remote computer, AiiDA will retrieve the results and try to parse the results with the default parser, if one is available for the given calculation. These results are stored in new nodes, and connected as output of the calculation. Of course, it is possible to directly check the output nodes <db_input_output>
for a given calculation and get their content. However, AiiDA provides a way to directly access the results, using the :pyCalculationResultManager<aiida.orm.implementation.general.calculation.job.CalculationResultManager>
class, described in the next section.
Before getting the calculation results, we need a correctly finished and parsed JobCalculation<aiida.orm.implementation.general.calculation.job.AbstractJobCalculation>
. For example this can be a Quantum ESPRESSO pw.x
calculation. You can load such a calculation -- we'll call it calc
-- with the command
either in verdi shell
, or in a python script (as described here <../working_with_aiida/scripting>
). YOURPK
should be substituted by a valid calculation PK in your database.
Each JobCalculation<aiida.orm.implementation.general.calculation.job.AbstractJobCalculation>
has a res
attribute that is a .CalculationResultManager
instance and gives direct access to parsed data. You can access it as :
calc.res
To get all the possible keys that were parsed, you can convert the instance into a list. For instance, if you type :
print list(calc.res)
you will get something like this:
[u'rho_cutoff', u'energy', u'energy_units', ...]
(the list of keys has been cut for clarity: you will get many more keys).
Once you know which keys have been parsed, you can access the parsed value simply as an attribute of the res
.CalculationResultManager
. For instance, to get the final total energy, you can use :
print calc.res.energy
that will print the total energy in units of eV, as also stated in the energy_units
key :
print calc.res.energy_units
Similarly, you can get any other parsed value, for any code that provides a parser.
Hint
The .CalculationResultManager
is also integrated with the iPython/verdi shell completion mechanism: if calc
is a valid JobCalculation<aiida.orm.implementation.general.calculation.job.AbstractJobCalculation>
, you can type :
calc.res.
and then press the TAB key of the keyboard to get/complete the list of valid parsed properties for the calculation
calc
.
In the following, we will show the methods to access the input and output nodes of a given node.
Again, we start by loading a node from the database. Unlike before, this can be any type of node. For example, we can load the node with PK 17:
from aiida.orm import load_node
node = load_node(17)
Now, we want to find the nodes which have a direct link to this node. The node has several methods to extract this information: get_outputs() <aiida.orm.implementation.general.node.AbstractNode.get_outputs>
, get_outputs_dict() <aiida.orm.implementation.general.node.AbstractNode.get_outputs_dict>
, get_inputs() <aiida.orm.implementation.general.node.AbstractNode.get_inputs>
and get_inputs_dict() <aiida.orm.implementation.general.node.AbstractNode.get_inputs_dict>
. The most practical way to access this information, especially when working on the verdi shell
, is by means of the inp
and out
attributes.
The inp
attribute can be used to list and access the nodes with a direct link to node
in input. The names of the input links can be printed by list(node.inp)
or interactively by node.inp. + TAB
. As an example, suppose that node
has an input KpointsData
object under the linkname kpoints
. The command :
node.inp.kpoints
returns the KpointsData
object.
Similarly the out
attribute can be used to display the names of links in output from node
and access these nodes. Suppose that node
has an output FolderData
with linkname retrieved
, then the command :
node.out.retrieved
returns the FolderData
object.
Note
For the input, there can be only one object for a given linkname. In contrast, there can be more than one output object with the same linkname. For example, a code object can be used by several calculations with the same linkname code
. For this reason, we append the string _pk
indicating the pk of the output code to the linkname. A linkname without _pk
still exists, and refers to the oldest link.
As an example, imagine that node
is a code, which is used by calculation #18 and #19. The linknames shown by node.out
are :
node.out. >>
* code
* code_18
* code_19
The attributes node.out.code_18
and node.out.code_19
will return two different calculation objects, and node.out.code
will return the older one of the two.