Release v0.3.0

microsoft · Apr 3, 2023 · 31582fb · 31582fb
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diff --git a/CHANGELOG.md b/CHANGELOG.md
@@ -1,5 +1,22 @@
 # Change log
 
+## `v0.3.0` - 2023-04-03
+
+### Features
+- `PyscfCalculation`: Add support for writing FCIDUMP files [[#17]](https://github.com/microsoft/aiida-pyscf/pull/17)
+- `PyscfCalculation`: Add support for computing orbital cube files [[#20]](https://github.com/microsoft/aiida-pyscf/pull/20)
+- `PyscfCalculation`: Ensure strings are rendered with quotes in templates [[#19]](https://github.com/microsoft/aiida-pyscf/pull/19)
+- `PyscfCalculation`: Add validation for `optimizer` parameters [[#16]](https://github.com/microsoft/aiida-pyscf/pull/16)
+- `PyscfCalculation`: Refactor to simplify subclassing [[#22]](https://github.com/microsoft/aiida-pyscf/pull/22)
+
+### Documentation
+- Docs: Add setup and run instructions to `README.md` [[#18]](https://github.com/microsoft/aiida-pyscf/pull/18)
+- Docs: Add badges and table of contents to `README.md` [[#23]](https://github.com/microsoft/aiida-pyscf/pull/23)
+
+### Devops
+- CI: Update `pip` and install `wheel` [[#21]](https://github.com/microsoft/aiida-pyscf/pull/21)
+
+
 ## `v0.2.0` - 2023-03-28
 
 ### Improvements

diff --git a/src/aiida_pyscf/__init__.py b/src/aiida_pyscf/__init__.py
@@ -1,3 +1,3 @@
 # -*- coding: utf-8 -*-
 """AiiDA plugin for the Python-based Simulations of Chemistry Framework (PySCF)."""
-__version__ = '0.2.0'
+__version__ = '0.3.0'