merging to v.1.9.8 #626
Workflow file for this run
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
# This workflow will install Python dependencies, run tests and lint with a variety of Python versions | |
# For more information see: https://help.github.com/actions/language-and-framework-guides/using-python-with-github-actions | |
name: Test-Psi4 | |
on: | |
push: | |
branches: [ master, devel ] | |
pull_request: | |
branches: [ master, devel ] | |
jobs: | |
build: | |
runs-on: ubuntu-latest | |
strategy: | |
matrix: | |
python-version: [3.9] | |
steps: | |
- uses: actions/checkout@v2 | |
- name: Set up Python ${{ matrix.python-version }} | |
uses: actions/setup-python@v1 | |
with: | |
python-version: ${{ matrix.python-version }} | |
- name: madness basics | |
run: | | |
python -m pip install --upgrade pip | |
python -m pip install -r requirements.txt | |
python -m pip install -e . | |
cd tests | |
ls | |
pytest test_chemistry_madness.py | |
cd ../ | |
- name: Install and test Psi4 interface | |
run: | | |
ver=$(python -c"import sys; print(sys.version_info.minor)") | |
fullver=$(echo "3.$ver") | |
wget https://repo.continuum.io/miniconda/Miniconda3-latest-Linux-x86_64.sh -O miniconda.sh; | |
export CONDABASE=$HOME/miniconda | |
bash miniconda.sh -b -p $CONDABASE | |
export PATH=$CONDABASE:$PATH | |
export PATH="$CONDABASE/bin:$PATH" | |
conda update -q conda | |
conda create -n test_psi4 python=$fullver | |
conda init bash | |
bash | |
source $HOME/.bashrc | |
source $CONDABASE/bin/activate | |
conda activate test_psi4 | |
conda install psi4 python=3.9 -c conda-forge | |
python -m pip install --upgrade pip | |
python -m pip install -r requirements.txt | |
python -m pip install -e . | |
python -m pip install pyscf | |
python -m pip install 'h5py <= 3.1' | |
cd tests | |
ls | |
pytest test_chemistry.py | |
pytest test_adapt.py | |
cd ../ |