diff --git a/CHANGELOG.md b/CHANGELOG.md index be49b52..10e7a2f 100644 --- 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 index 2598895..de8d292 100644 --- 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 index 7e9c5a1..1e21a00 100644 --- 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,