Add Readme (#2)

* Add Readme

* black

* fix CI

* [pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci

* more fixes

* fix project

---------

Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>

.github/workflows/format_black.yml

@@ -0,0 +1,33 @@
+# This workflow will checkout the branch of the PR, apply black formatting and commit the result to the PR. Does not work for forks.
+
+name: Format black
+
+on:
+  pull_request:
+    types: [labeled]
+
+jobs:
+  build:
+    if: contains(github.event.pull_request.labels.*.name, 'format_black' )
+    runs-on: ubuntu-latest
+    steps:
+    - uses: actions/checkout@v4
+      with:
+        token: ${{ secrets.DEPENDABOT_WORKFLOW_TOKEN }}
+        ref: ${{ github.event.pull_request.head.ref }} # Check out the head of the actual branch, not the PR
+        fetch-depth: 0 # otherwise, you will fail to push refs to dest repo
+    - name: format black
+      uses: psf/black@stable
+      with:
+        options: ""
+        src: "./${{ github.event.repository.name }}"
+    - name: commit
+      run: |
+        git config --local user.email "[email protected]"
+        git config --local user.name "pyiron-runner"
+        git commit -m "Format black" -a
+    - name: push
+      uses: ad-m/github-push-action@master
+      with:
+        github_token: ${{ secrets.DEPENDABOT_WORKFLOW_TOKEN }}
+        branch: ${{ github.event.pull_request.head.ref }}

LICENSE

@@ -1,6 +1,6 @@
 BSD 3-Clause License
 
-Copyright (c) 2018, Max-Planck-Institut für Eisenforschung GmbH - Computational Materials Design (CM) Department
+Copyright (c) 2024, Jan Janssen
 All rights reserved.
 
 Redistribution and use in source and binary forms, with or without

README.md

@@ -0,0 +1,29 @@
+# Dataclasses for pyiron
+The `pyiron_dataclasses` module provides a series of [dataclasses](https://docs.python.org/3/library/dataclasses.html) 
+for the `pyiron` workflow framework. It can load HDF5 files created by `pyiron_atomistics` and read the content stored 
+in those files, without depending on `pyiron_atomistics`. Furthermore, it is not fixed to a single version of 
+`pyiron_atomistics` but rather matches multiple versions of `pyiron_atomistics` to the same API version of 
+`pyiron_dataclasses`. 
+
+## Usage 
+Using the `get_dataclass()` function of the built-in converter:
+```python
+from h5io_browser import read_dict_from_hdf
+from pyiron_dataclasses.v1.converter import get_dataclass
+
+job_classes = get_dataclass(
+    job_dict=read_dict_from_hdf(
+        file_name=job.project_hdf5.file_name,
+        h5_path="/",
+        recursive=True,
+        slash='ignore',
+    )[job.job_name]
+)
+job_classes
+```
+
+## Supported Versions 
+### Version 1 - `v1`
+Supported versions of `pyiron_atomistics`:
+* `0.6.13`
+* `0.6.12`

pyiron_dataclasses/v1/atomistic.py

@@ -1,6 +1,8 @@
 from dataclasses import dataclass
+from typing import List, Optional
+
 import numpy as np
-from typing import Optional, List
+
 from pyiron_dataclasses.v1.dft import OutputGenericDFT