🚀 RELEASE: v0.8.0 (#16)

CHANGELOG.md

@@ -0,0 +1,23 @@
+# Changelog
+
+## v0.8.0  2020-09-29
+
+✨ Support for aiida-core >= 1.4.0
+
+- drop support for python<3.5
+- remove `six` dependency
+- fix deprecation warnings
+- improve pre-commit code style
+- add Github CI, tox.ini and docker-compose.yml for improved test infrastructure
+
+♻️ Refactor potential plugins:
+Potential plugins are now structured as a class, which inherit from an abstract base class.
+
+✨ Add `MdMultiCalculation`:
+This is a generalisation of MdCalculation, which can sequentially run 1 or more integration 'stages', that may have different integration styles and dump rates
+
+✨ implement `LammpsTrajectory`: Instead of using `aiida.orm.TrajectoryData` use a bespoke data object, that directly stores the trajectory file. The trajectory file is also read/stored in step chunks, so will not over exert the memory buffer, and is stored in a compressed zip file. In testing, this halved the memory footprint.
+
+## v0.4.1b3  2019-06-26
+
+Support for aiida-core v1.0.0b3

README.md

@@ -426,39 +426,54 @@ calc_node.outputs.trajectory_data.attributes
 
 ### Coding Style Requirements
 
-The code style is tested using [flake8](http://flake8.pycqa.org),
-with the configuration set in `.flake8`,
-and code should be formatted with [black](https://github.com/ambv/black).
-
-Installing with `aiida-lammps[code_style]` makes the [pre-commit](https://pre-commit.com/)
-package available, which will ensure these tests are passed by reformatting the code
-and testing for lint errors before submitting a commit.
-It can be setup by:
+The code is formatted and linted using [pre-commit](https://pre-commit.com/), which runs in an isolated, virtual environment:
 
 ```shell
->> cd aiida-lammps
->> pre-commit install
+>> pip install pre-commit
+>> pre-commit run --all
 ```
 
-Optionally you can run `black` and `flake8` separately:
+or to automate runs, triggered before each commit:
 
 ```shell
->> black .
->> flake8 .
+>> pre-commit install
 ```
 
-Editors like VS Code also have automatic code reformat utilities, which can adhere to this standard.
-
 ### Testing
 
-The following will discover and run all unit test:
+the test suite can be run in an isolated, virtual environment using `tox` (see `tox.ini` in the repo):
+
+```shell
+>> pip install tox
+>> tox -e py37
+```
+
+or directly:
 
 ```shell
 >> pip install -e .[testing]
 >> reentry scan -r aiida
 >> pytest -v
 ```
 
+The tests require that both PostgreSQL and RabbitMQ are running.
+If you wish to run an isolated RabbitMQ instance, see the `docker-compose.yml` file in the repo.
+
+Some tests require that a `lammps` executable be present.
+
+The easiest way to achieve this is to use Conda:
+
+```shell
+>> conda install lammps==2019.06.05
+# this will install lmp_serial and lmp_mpi
+```
+
+You can specify a different executable name for LAMMPS with:
+
+```shell
+>> tox -e py37 -- --lammps-exec lmp_exec
+```
+
 To output the results of calcjob executions to a specific directory:
 
 ```shell

aiida_lammps/__init__.py

@@ -1 +1 @@
-__version__ = "0.7.0b5"
+__version__ = "0.8.0"

setup.json

@@ -1,6 +1,6 @@
 {
   "name": "aiida-lammps",
-  "version": "0.7.0b5",
+  "version": "0.8.0",
   "description": "AiiDA plugin for LAMMPS",
   "url": "https://github.com/aiidaplugins/aiida-lammps",
   "author": "Abel Carreras, Chris Sewell",

tox.ini

@@ -10,25 +10,7 @@ deps =
     black
     flake8
 commands_pre = reentry scan
-commands = pytest --lammps-exec lmp_serial {posargs}
-
-[testenv:py{36,37,38}-docs-{clean,update}]
-extras = docs
-commands_pre = reentry scan
-setenv =
-    update: RUN_APIDOC = False
-changedir = docs
-whitelist_externals = make
-commands =
-    clean: make clean
-    make debug
-
-[testenv:py{36,37,38}-{sync,syncrm}]
-description=sync notebooks with jupytext
-skip_install = true
-deps = jupytext >=1.6
-commands = jupytext --sync {posargs:docs/source/notebooks/*.ipynb}
-; run docs/source/notebooks/*.md before docs builds
+commands = pytest {posargs:--lammps-exec lmp_serial}
 
 [pytest]
 addopts = --ignore=setup.py