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Added test for iteration 2 #66

Added test for iteration 2

Added test for iteration 2 #66

Workflow file for this run

---
name: test
# -----------------
# Control variables (GitHub Secrets)
# -----------------
#
# (n/a)
#
# -----------
# Environment (GitHub Environments)
# -----------
#
# Environment (n/a)
on:
- push
jobs:
static-analysis:
runs-on: ubuntu-latest
steps:
- name: Checkout
uses: actions/checkout@v3
- name: Set up Python
uses: actions/setup-python@v3
with:
python-version: '3.10'
- name: Pre-commit check
run: |
pip install --upgrade pip
pip install .[dev]
pre-commit run --all-files
command-help:
runs-on: ubuntu-latest
needs:
- static-analysis
steps:
- name: Checkout
uses: actions/checkout@v3
- name: Set up Python
uses: actions/setup-python@v3
with:
python-version: '3.10'
- name: Test command help
run: |
pip install --upgrade pip
pip install .
python -m xchemalign.copier -h
python -m xchemalign.collator -h
python -m xchemalign.aligner -h
test-data:
runs-on: ubuntu-latest
needs:
- command-help
steps:
- name: Checkout
uses: actions/checkout@v3
- name: Set up Python
uses: actions/setup-python@v3
with:
python-version: '3.10'
- name: Test test-data config
run: |
pip install --upgrade pip
pip install .
mkdir -p test-data/outputs/upload_1
python -m xchemalign.collator -c test-data/config.yaml
python -m xchemalign.aligner -d test-data/outputs/upload_1 -x test-data/xtalforms.yaml