Bump version number. (#92)

Updating the Changelog. Removing the documentation under development banner. Co-authored-by: Jonathan Chico <jonathan.chico@sandvik.com>
aiidaplugins · Nov 28, 2023 · 2e3bfce · 2e3bfce
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diff --git a/CHANGELOG.md b/CHANGELOG.md
@@ -1,5 +1,36 @@
 # Changelog
 
+## v1.0.0 2023-11-28
+
+✨ Support for aiida-core >= 2.0.0
+
+- drop support for python<3.8
+- fix deprecation watnings
+
+♻️ Refactoring of the plugin
+- Removed the old Calculation interfaces and replaced them by a more flexible instances, either by passing a set of parameters that describe a single stage `LAMMPS` run (`LammpsBaseCalculation`) or by passing the input script directly (`LammpsRawCalculation`).
+- Removed the old potential dataclasses, changed them by the `LammpsPotential` class where a potential file can be passed and tagged with a set of attributes to improve qurying.
+- Improved the parsing to better handle errors, custom global and site dependent computes.
+- Documentation style chaned to MysT
+- Coding style changed to black.
+
+
+✨ Added `LammpsRawCalculation`
+This is a `CalcJob` that can handle calculations in which the `LAMMPS` input script and necessary files are explicitly given.
+
+✨ Added `LammpsBaseCalculation`
+This is a `CalcJob` that takes a set of parameters and constructs the `LAMMPS` input file for a single stage calculation.
+
+✨ Added `LammpsBaseWorkChain`
+A `WorkChain` wrapper for the `LammpsBaseCalculation` to harness the `BaseRestartWorkchain` from `aiida-core` and allow error correction and automatic restarting of the calculation.
+
+✨ Added `LammpsMDWorkChain`
+A `WorkChain` that deals specifically with MD runs in `LAMMPS`.
+
+✨ Added `LammpsRelaxWorkChain`
+A `WOrkChain` that deals with structural optimization via the `minimize` method in `LAMMPS`.
+
+
 ## v0.8.0  2020-09-29
 
 ✨ Support for aiida-core >= 1.4.0

diff --git a/aiida_lammps/__init__.py b/aiida_lammps/__init__.py
@@ -1,2 +1,2 @@
 """AiiDA plugin for the LAMMPS code"""
-__version__ = "0.8.0"
+__version__ = "1.0.0"
diff --git a/docs/source/conf.py b/docs/source/conf.py
@@ -90,7 +90,6 @@
 html_theme = "sphinx_book_theme"  # pylint: disable=invalid-name
 html_title = f"v{__version__}"  # pylint: disable=invalid-name
 html_theme_options = {
-    "announcement": "This documentation is in development!",
     "repository_url": "https://github.com/aiidaplugins/aiida-lammps",
     "github_url": "https://github.com/aiidaplugins/aiida-lammps",
     "use_edit_page_button": True,