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Fix neb spec test

Fix neb spec test #21

Workflow file for this run

name: Core Tests
on:
push:
branches:
- main
- next
paths-ignore:
- 'docs/**'
pull_request:
branches:
- main
- next
paths-ignore:
- 'docs/**'
jobs:
test:
runs-on: ubuntu-latest
strategy:
fail-fast: false
matrix:
python-version: ["3.8", "3.9", "3.10", "3.11"]
encoding: ["application/json", "application/msgpack"]
steps:
- name: Install postgres
run: sudo apt update && sudo apt install postgresql postgresql-contrib
- name: Set up Python ${{ matrix.python-version }}
uses: actions/setup-python@v4
with:
python-version: ${{ matrix.python-version }}
- name: Clone the QCArchive repository
uses: actions/checkout@v4
with:
fetch-depth: 0
- name: Clone MaxMind test db repository
uses: actions/checkout@v4
with:
repository: maxmind/MaxMind-DB
path: qcarchivetesting/qcarchivetesting/MaxMind-DB
- name: Install All QCArchive packages
shell: bash -l {0}
run: |
pip install -e ./qcportal -e ./qcfractalcompute -e ./qcfractal[services,geoip,snowflake] -e ./qcarchivetesting
pip install scipy "geometric @ git+https://github.com/leeping/geomeTRIC"
- name: Run tests
shell: bash -l {0}
run: |
pytest --runslow --client-encoding="${{ matrix.encoding }}" \
--log-level=DEBUG \
qcfractal qcportal qcfractalcompute