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Export migrations tests for AiiDA

Project description

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)
0.1.0 1.0.0 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

0.1.0 (April 2019)

AiiDA version: 1.0.0

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

Project details


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