Add initial state support for expectation values #628
Workflow file for this run
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# 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 ../ |