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add transition_metals_only=False #98

add transition_metals_only=False

add transition_metals_only=False #98

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# @Date: May 9th 2024
# @Author: Patrick
# @Email: [email protected]
# @Description: This workflow will automatically run pytest
##################################################################################################
# This workflow will install Python dependencies, run tests and lint with a single version of Python
# For more information see: https://docs.github.com/en/actions/automating-builds-and-tests/building-and-testing-python
name: Autosolvate CI
on: [push, pull_request]
permissions:
contents: read
jobs:
build:
runs-on: macos-latest
steps:
- uses: actions/checkout@v3
- name: Set up Miniconda
uses: conda-incubator/setup-miniconda@v2
with:
auto-update-conda: true
miniconda-version: "latest"
channels: anaconda
channel-priority: true
- name: Create conda environment
run: conda env create -f devtools/conda-envs/environment.yml
- name: Activate conda environment
shell: bash -l {0}
run: conda activate autosolvate
- name: Install additional dependencies if needed
run: conda install --yes flake8 pytest
- name: Test with pytest
run: conda run -n autosolvate pytest