Alpha test release of the package

aiidateam · Feb 17, 2025 · 40c25ab · 40c25ab
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diff --git a/CHANGELOG.md b/CHANGELOG.md
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+## 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
diff --git a/src/aiida_hubbard/__init__.py b/src/aiida_hubbard/__init__.py
@@ -1,3 +1,3 @@
 # -*- coding: utf-8 -*-
-"""AiiDA plugin for the HP module of Quantum ESPRESSO."""
-__version__ = '0.1.0'
+"""AiiDA plugin for the first-principles calculation of Hubbard parameters."""
+__version__ = '0.1.0a0'