From 31582fb148f2ba49fc3566f2da739195b2641b7d Mon Sep 17 00:00:00 2001 From: Sebastiaan Huber Date: Mon, 3 Apr 2023 10:10:17 +0200 Subject: [PATCH] Release `v0.3.0` --- CHANGELOG.md | 17 +++++++++++++++++ src/aiida_pyscf/__init__.py | 2 +- 2 files changed, 18 insertions(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 53511e2..4643ba3 100644 --- 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 index fc056ff..8de14f8 100644 --- 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'