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Added a framework to do the DKH scalar relativistic corrections in PySCF #815

Added a framework to do the DKH scalar relativistic corrections in PySCF

Added a framework to do the DKH scalar relativistic corrections in PySCF #815

Workflow file for this run

# This workflow will install Python dependencies, run tests and lint with a variety of Python versions
# For more information see: https://docs.github.com/en/actions/automating-builds-and-tests/building-and-testing-python
name: mrh continuous integration
on:
push:
branches-ignore:
- 'master'
pull_request:
jobs:
build:
runs-on: ubuntu-latest
strategy:
fail-fast: false
matrix:
python-version: ["3.8","3.9","3.10"]
steps:
- uses: actions/checkout@v3
- name: Set up Python ${{ matrix.python-version }}
uses: actions/setup-python@v3
with:
python-version: ${{ matrix.python-version }}
- name: Install dependencies
run: |
sudo apt-get -qq install \
gcc \
libblas-dev \
cmake \
curl
python -m pip install --upgrade pip
python -m pip install flake8 pytest pyscf
# python -m pip install -r pyscf_version.txt
# TODO: figure out how to actually patch a more recent github commit over a pip wheel.
# 'pip install -r pyscf_version.txt' does nothing by itself because the version number
# is generally the same as the pip wheel, but even if it were higher, it would just
# discard the entire previous installation and compile from scratch, and pyscf is too
# big for this to be a viable way to do github actions
python -m pip install -r pyscf-forge_version.txt
if [ -f requirements.txt ]; then pip install -r requirements.txt; fi
- name: Install
run: |
./.github/workflows/cmake_make.sh
- name: Test with pytest
run: |
./.github/workflows/test.sh