https://github.com/aiidateam/aiida-hubbard - v0.3.0

What's Changed

Minor release to support aiida-core v2.7 and above. aiida-core v2.6.* are incompatible and won't be supported.

• Docs: update compatibilit matrix by @bastonero in https://github.com/aiidateam/aiida-hubbard/pull/96
• Deps: bump aiida-core version to be 2.7.0 or higher by @bastonero in https://github.com/aiidateam/aiida-hubbard/pull/97
• Update the reference with peer-reviewed article by @bastonero in https://github.com/aiidateam/aiida-hubbard/pull/98
• Docs: fix some old typos by @bastonero in https://github.com/aiidateam/aiida-hubbard/pull/99
• DevOps: stick to PEP 404 for version identification by @bastonero in https://github.com/aiidateam/aiida-hubbard/pull/100
• :rocket: Release v0.3.0 by @bastonero in https://github.com/aiidateam/aiida-hubbard/pull/101

Full Changelog: https://github.com/aiidateam/aiida-hubbard/compare/v0.2.0...v0.3.0

- Python
Published by bastonero 8 months ago

https://github.com/aiidateam/aiida-hubbard - v0.2.0

v0.2.0

This version of the plugin comes mainly with a breaking change with the protocol parameters, to align with a recent work devising improved protocols and better naming:

G. d. M. Nascimento, F. J. d. Santos, M. Bercx, D. Grassano, G. Pizzi, and N. Marzari, "Accurate and efficient protocols for high-throughput first-principles materials simulations", (2025)

This is also to align with aiida-quantumespresso updates.

‼️ Breaking changes

• Dependencies: update protocol names [fe3cca2]

🐛 Bug fixes

• HpCalculation: fix error message for exit code 495 [b8e68a9]

📚 Documentation

• Docs: fix title of main reference paper [006b9e5]
• Docs: update citation of main paper with arxiv reference [d3a2515]
• Docs: replace markdown emoji strings with symbols [ce99678]
• :books: Docs: add precompiled outputs to tutorial notebooks [2a42fe4]

🔧 Maintenance

• DevOps: update github actions version [d7ace7c]

⬆️ Update dependencies

• Dependencies: update protocol names [fe3cca2]

Full Changelog: https://github.com/aiidateam/aiida-hubbard/compare/v0.1.0a0...v0.2.0

- Python
Published by bastonero 10 months ago

https://github.com/aiidateam/aiida-hubbard - v0.1.0

First official release of aiida-hubbard, the official plugin for the HP code of Quantum ESPRESSO to the AiiDA platform. The following calculations, parsers, and workflows are provided:

Calculations

• HpCalculation: calculation plugin for hp.x

Parsers

• HpParser: parser for the hp.x calculation

Workflows

• HpBaseWorkChain: workflow to run a HpCalculation to completion
• HpParallelizeAtomsWorkChain: workflow to parallelize an hp.x calculation as independent atoms child subprocesses
• HpParallelizeQpointsWorkChain: workflow to parallelize an HpParallelizeAtomsWorkChain calculation as independent q-points child subprocesses
• HpWorkChain: workflow to run a manage parallel capabilities of hp.x, by proprerly calling the correct workchains
• SelfConsistentHubbardWorkChain: worfklow to calculate self-consistently the Hubbard parameters with on-the-fly nearest neighbours detection

- Python
Published by bastonero about 1 year ago

https://github.com/aiidateam/aiida-hubbard - v0.1.0a0

v0.1.0a0

Alpha release candidate to test the continous deployment workflow.

- Python
Published by bastonero about 1 year ago