Contents

aiida_crystal17.tests package

Submodules

aiida_crystal17.tests.mock_crystal17 module

This is a mock version of runcry17.

It compares an input file to a hash, and writes an appropriate outputfile to stdoout

to create a hashkey:

import hashlib
input_path = 'path/to/input.d12'
with open(input_path, "rb") as f:
    hashkey = hashlib.md5(f.read()).hexdigest()
hashkey
aiida_crystal17.tests.mock_crystal17.main(sys_args=None)[source]

Run mock version of crystal17 binary executable.

aiida_crystal17.tests.mock_properties17 module

This is a mock version of runcry17.

It compares an input file to a hash, and writes an appropriate outputfile to STDOUT

to create a hashkey:

import hashlib
input_path = 'path/to/input.d12'
with open(input_path, "rb") as f:
    hashkey = hashlib.md5(f.read()).hexdigest()
hashkey
aiida_crystal17.tests.mock_properties17.main(sys_args=None)[source]

Run mock version of crystal17 properties binary executable.

aiida_crystal17.tests.resources module

Retrieval of test resources.

aiida_crystal17.tests.resources.get_test_structure(name)[source]

Return an aiida.StructureData for testing.

aiida_crystal17.tests.resources.get_test_structure_and_symm(name, symprec=0.01, primitive=True)[source]

Return an aiida.StructureData and related aiida_crystal17.SymmetryData for testing.

SymmetryData is computed by the crystal17.sym3d WorkChain.

aiida_crystal17.tests.resources.open_resource_binary(*path)[source]

Return a file-like object opened for binary reading of the resource.

If the resource does not already exist on its own on the file system, a temporary file will be created. If the file was created, it will be deleted upon exiting the context manager (no exception is raised if the directory was deleted prior to the context manager exiting).

aiida_crystal17.tests.resources.open_resource_text(*path, **kwargs)[source]

Return a file-like object opened for text reading of the resource.

If the resource does not already exist on its own on the file system, a temporary file will be created. If the file was created, it will be deleted upon exiting the context manager (no exception is raised if the directory was deleted prior to the context manager exiting).

aiida_crystal17.tests.resources.read_resource_binary(*path)[source]

Return the binary contents of the resource.

aiida_crystal17.tests.resources.read_resource_text(*path, **kwargs)[source]

Return the decoded string of the resource.

The decoding-related arguments have the same semantics as those of bytes.decode().

aiida_crystal17.tests.resources.resource_context(*path, **kwargs)[source]

Provide a context manager that yields a pathlib.Path object to a resource file or directory.

If the resource does not already exist on its own on the file system, a temporary directory/file will be created. If the directory/file was created, it will be deleted upon exiting the context manager (no exception is raised if the directory was deleted prior to the context manager exiting).

aiida_crystal17.tests.utils module

class aiida_crystal17.tests.utils.AiidaTestApp(work_directory, executable_map, environment=None)[source]

Bases: object

a class providing methods for testing purposes

Parameters

  • work_directory (str) – path to a local work directory (used when creating computers)

  • executable_map (dict) – mapping of computation entry points to the executable name

  • environment (None or aiida.manage.tests.TestManager) – manager of a temporary AiiDA environment

static check_calculation(calc_node, expected_outgoing_labels, error_include='results', 'errors', 'results', 'parser_errors')[source]

Check a calculation has completed successfully.

property environment

return manager of a temporary AiiDA environment

static generate_calcinfo(entry_point_name, folder, inputs=None)[source]

Generate a CalcInfo instance for testing calculation jobs.

A new CalcJob process instance is instantiated, and prepare_for_submission is called to populate the supplied folder, with raw inputs.

Parameters
generate_calcjob_node(entry_point_name, retrieved=None, computer_name='localhost', options=None, mark_completed=False, remote_path=None, input_nodes=None)[source]

Fixture to generate a mock CalcJobNode for testing parsers.

Parameters

  • entry_point_name (str) – entry point name of the calculation class

  • retrieved (aiida.orm.FolderData) – containing the file(s) to be parsed

  • computer_name (str) – used to get or create a Computer, by default ‘localhost’

  • options (None or dict) – any additional metadata options to set on the node

  • remote_path (str) – path to a folder on the computer

  • mark_completed (bool) – if True, set the process state to finished, and the exit_status = 0

  • input_nodes (dict) – mapping of link label to node

Returns

instance with the retrieved node linked as outgoing

Return type

aiida.orm.CalcJobNode

static generate_context(wkchain_cls, inputs, outline_steps)[source]

instantiate a WorkChain, call a list of methods (that should be part of spec.outline), then return a sanitized version of the workchain context for testing

static get_calc_cls(entry_point_name)[source]

load a data node class

Parameters

entry_point_name (str) – entry point name of the data node class

static get_data_node(entry_point_name, **kwargs)[source]

load a data node instance

Parameters

entry_point_name (str) – entry point name of the data node class

Returns

Return type

aiida.orm.nodes.data.Data

static get_default_metadata(max_num_machines=1, max_wallclock_seconds=1800, with_mpi=False, dry_run=False)[source]
get_or_create_code(entry_point, computer_name='localhost')[source]

Setup code on localhost computer

get_or_create_computer(name='localhost')[source]

Setup localhost computer

static parse_from_node(entry_point_name, node, retrieved_temp=None)[source]

Parse the outputs directly from the CalcJobNode.

Parameters

entry_point_name (str) – entry point name of the parser class

sandbox_folder()[source]

AiiDA folder object context.

Yields

aiida.common.folders.SandboxFolder

property work_directory

return path to the work directory

aiida_crystal17.tests.utils.get_default_metadata(max_num_machines=1, max_wallclock_seconds=1800, with_mpi=False, num_mpiprocs_per_machine=1, dry_run=False)[source]

Return an instance of the metadata dictionary with the minimally required parameters for a CalcJob and set to default values unless overridden

Parameters

  • max_num_machines – set the number of nodes, default=1

  • max_wallclock_seconds – set the maximum number of wallclock seconds, default=1800

  • with_mpi – whether to run the calculation with MPI enabled

  • num_mpiprocs_per_machine – set the number of cpus per node, default=1

Return type

dict

aiida_crystal17.tests.utils.get_or_create_code(entry_point, computer, executable, exec_path=None)[source]

Setup code on localhost computer.

aiida_crystal17.tests.utils.get_or_create_local_computer(work_directory, name='localhost')[source]

Retrieve or setup a local computer.

Parameters

  • work_directory (str) – path to a local directory for running computations in

  • name (str) – name of the computer

Returns

Return type

aiida.orm.computers.Computer

aiida_crystal17.tests.utils.get_path_to_executable(executable)[source]

Get path to local executable.

Parameters

executable (str) – Name of executable in the $PATH variable

Returns

path to executable

Return type

str

aiida_crystal17.tests.utils.parse_from_node(cls, node, store_provenance=True, retrieved_temp=None)[source]

Parse the outputs directly from the CalcJobNode.

If store_provenance is set to False, a CalcFunctionNode will still be generated, but it will not be stored. It’s storing method will also be disabled, making it impossible to store, because storing it afterwards would not have the expected effect, as the outputs it produced will not be stored with it.

This method is useful to test parsing in unit tests where a CalcJobNode can be mocked without actually having to run a CalcJob. It can also be useful to actually re-perform the parsing of a completed CalcJob with a different parser.

Parameters

  • node – a CalcJobNode instance

  • store_provenance – bool, if True will store the parsing as a CalcFunctionNode in the provenance

Returns

a tuple of the parsed results and the CalcFunctionNode representing the process of parsing

aiida_crystal17.tests.utils.sanitize_calc_info(calc_info)[source]

Convert a CalcInfo object to a regular dict, with no run specific data (i.e. uuids or folder paths)

Module contents

Tests for the plugin that does not pollute your profiles/databases.

aiida_crystal17.symmetry package aiida_crystal17.validation package