aiida-export-migration-tests 0.5.0

Export migrations tests for AiiDA

Testing of AiiDA export file migrations

Test modules for migration of AiiDA export files.

Can be installed by adding testing package, when installing AiiDA:

pip install aiida-core[testing]

Note: This only works for AiiDA v1.0.0 and newer.

Historical table of version comparisons between releases of this module and AiiDA, including when tests for the different export versions are first included.

This module	AiiDA	Export versions (when first included)
0.5.0	1.0.0b3	0.4 -> 0.5
0.1.1	1.0.0b2
0.1.0	1.0.0b2	0.1 -> 0.2 ; 0.2 -> 0.3 ; 0.3 -> 0.4

Q&A

Q: Why not include these tests in the core of AiiDA?
A: These tests demand fixed AiiDA export files. In order to not take up unneccesary disk space, when installing AiiDA, these tests have been separated out of aiida-core. Furthermore, the legacy export versions will never change, i.e., the incremental migration functions need only be thoroughly tested once, and will therefore not be affected by changes to the core of the AiiDA code in any way.

Q: What happens when the export version is upped?
A: A new export file will be added to this repo as well as a new test-filled file.

Q: What if the import system changes in AiiDA core?
A: Tests relying on importing exported files into the AiiDA database will still be found in aiida-core. This repo is only for testing the incremental migration functions for different export versions.

Release notes

0.5.0 (June 2019)

AiiDA version: 1.0.0b3

Update version number of this repository to reflect the current EXPORT_VERSION in aiida_core.
The version number is now as follows: <EXPORT_VERSION>.<patch>

Implement initial change related to the update of EXPORT_VERSION from 0.4 to 0.5:

• Migration 0034: Remove fields/columns "nodeversion" and "public" from the DbNode model.
• Migration 0036: Remove field/column "transport_params" from the DbComputer model.

Note: The newly created export_v0.5.aiida under /aiida-export-migration-tests/archives is not actually created from an AiiDA workflow, but instead a migration of export_v0.4.aiida. This is because the changes between the versions are insignificant for the outcome of the workflow, and that only very minor changes have occurred.

0.1.1 (May 2019)

AiiDA version: 1.0.0b2

Minor fixes due to changes in aiida-core.

Folder fixtures changes name to archives to match the same change happening for aiida-core.
The simple AiiDA export archives in aiida-core representing the different export versions have changed names:

• export_v0.1_no_UPF.aiida -> export_v0.1_simple.aiida
• export_v0.2_no_UPF.aiida -> export_v0.2_simple.aiida
• export_v0.3_no_UPF.aiida -> export_v0.3_simple.aiida
• export_v0.4_no_UPF.aiida -> export_v0.4_simple.aiida

A change in the conversion message included in metadata.json files, when a migration has been successfully performed, introduces the version of AiiDA into the message. In order to have the tests be version-agnostic, the conversion_info key has to be handled specially in the relevant tests.
When migrating an archive, it is asserted that the correct conversion message appears in the migrated archive, and the conversion_info item is then popped from both the migrated archive and the archive imported for comparison.

0.1.0 (April 2019)

AiiDA version: 1.0.0b2

First release.

Tests for step-wise export migrations from versions 0.1, 0.2, and 0.3.
Representative export files created in specialized Quantum Mobile virtual machines by @yakutovicha to test currently known migrations from the basis of what could be exported at the time of the different export versions.

Table of version comparisons (similar to the one in aiida-core PR #2478).

Export version	AiiDA version	AiiDA version release date	Found changed in commit
v0.1*	0.6.0.1	01.03.2016	as exported by 0.6.0
v0.2	0.9.1	01.09.2017	189e29fea4c7f4213d0be0914d55cccaa581c364 (v0.7.0)
v0.3	0.12.3	04.03.2019	788d3206e0eaaf062d1a13710aaa64a18a0bbbcd (v0.10.0rc1)
v0.4	1.0.0b2	09.04.2019	1673ec28e8b594693a0ee4cdec82669e72abcc4c (v1.0.0b1)

*Due to the following reasons, we decided not to invest an effort in making the representative archive migration for 0.1:

1. The earliest version released on PyPi is 0.8.0rc1 (22.03.2017).
2. The previous stable version (AiiDA 0.5.0) was not working in a virtual environment.
3. The migration from v0.1 to v0.2 is small and quite simple. If an export file should be found that cannot be properly migrated, due to this step, it can be migrated manually with little effort.

Representative export files creation

To create the representative export files, a simple workflow was developed by @yakutovicha that runs two consequtive QuantumESPRESSO PW calculations. First an SCF calculation, followed by an MD calculation.

The workflows can be found in the repository's folder .qm, and correspond to the following export versions and Quantum Mobile editions:

Export version	Workflow	Run workflow script	Quantum Mobile
v0.1*	-	-	-
v0.2	wf.py	run_wf.py	historical_aiida_0.9.1
v0.3	wf.py	run_wf.py	v19.03.0
v0.4	wf_aiida_1.0.py	run_wf_aiida_1.0.py	in development

*See section Release notes#0.1.0 (April 2019).

They contain the following AiiDA node types (according to AiiDA 1.0.0):

Node type	Parent-type tree, up to Node
Float	NumericType -> BaseType/Data -> Node
Int	NumericType -> BaseType/Data -> Node
Dict	Data -> Node
FolderData	Data -> Node
RemoteData	Data -> Node
StructureData	Data -> Node
UpfData	SinglefileData -> Data -> Node
KpointsData	ArrayData -> Data -> Node
BandsData	KpointsData -> ArrayData -> Data -> Node
TrajectoryData	ArrayData -> Data -> Node
Code	Data -> Node
WorkChainNode	WorkflowNode -> ProcessNode -> Node
CalcJobNode	CalculationNode -> ProcessNode -> Node