diff --git a/CHANGELOG.md b/CHANGELOG.md index fb8e4f4..9705ddb 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,5 +1,12 @@ # Changelog +## v1.0.2 2024-04-26 + +- Fixing an issue in which some LAMMPS vectorial properties were not working properly. +- Changed how the formatting of the dump command is done to prevent issues from vectorial quantities with undetermined size. +- Added the capability to override the dimension and boundary commands in LAMMPS. +- Pinning the version of jsonschema to avoid issues with python>=3.9. + ## v1.0.1 2023-11-28 Minor internal improvements to the code base diff --git a/pyproject.toml b/pyproject.toml index 1b87f46..792b25a 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -62,6 +62,8 @@ docs = [ "furo", ] +pre-commit = ['pre-commit~=2.17'] + [project.entry-points."aiida.calculations"] "lammps.base" = "aiida_lammps.calculations.base:LammpsBaseCalculation" "lammps.raw" = "aiida_lammps.calculations.raw:LammpsRawCalculation" @@ -116,6 +118,13 @@ commands = rm -r {toxworkdir}/.aiida extras = tests +[testenv:pre-commit] +allowlist_externals = bash +commands = bash -ec 'pre-commit run --all-files || ( git diff; git status; exit 1; )' +extras = + pre-commit + tests + [testenv:docs-{clean,update}] extras = docs description =