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Merge pull request #372 from tequilahub/pr-1.9.8 #1

Merge pull request #372 from tequilahub/pr-1.9.8

Merge pull request #372 from tequilahub/pr-1.9.8 #1

# 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 ../