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ASE Calculator Updates #13

ASE Calculator Updates

ASE Calculator Updates #13

name: Run interface related PyTests
permissions: {}
env:
COLUMNS: 120
on:
pull_request:
paths:
- 'matsciml/interfaces/**'
workflow_dispatch:
jobs:
interfaces-pytest:
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v4
- name: Create/reuse micromamba env
uses: mamba-org/setup-micromamba@v1
with:
micromamba-version: '1.5.7-0'
environment-file: conda.yml
init-shell: >-
bash
cache-environment: true
post-cleanup: 'all'
generate-run-shell: true
- name: Install current version of matsciml
run: |
pip install .
shell: micromamba-shell {0}
- name: Install PyTest
run: |
pip install pytest pytest-dependency pytest-pretty
shell: micromamba-shell {0}
- name: Print out environment
run: |
micromamba env export && pip freeze
shell: micromamba-shell {0}
- name: Run pytest in data
run: |
pytest -v -m "not lmdb and not slow and not remote_request" ./matsciml/interfaces
shell: micromamba-shell {0}