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pytest.yml
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---
name: pytest
on:
push:
branches: [main]
pull_request:
env:
FORCE_COLOR: 1
jobs:
test:
name: GAP (${{ matrix.python-version }}, ${{ matrix.os }})
runs-on: ${{ matrix.os }}
strategy:
fail-fast: true
matrix:
os: ["ubuntu-22.04"]
python-version: ["3.9"]
defaults:
run:
shell: bash -l {0}
steps:
- uses: actions/checkout@v4
- uses: mamba-org/setup-micromamba@v2
with:
# the create command looks like this:
# `micromamba create -n test-env python=3.9 -f environment.yml`
environment-file: environment.yml
environment-name: gha-test-env
cache-environment: true
create-args: >-
python=${{ matrix.python-version }}
- name: Basic install
run: ./install_gap.sh
- name: Test basic install
run: pytest --cov=mlptrain -k "not test_openmm"
- name: Upload coverage reports to Codecov
uses: codecov/codecov-action@v4
with:
flags: python-${{ matrix.python-version }}
token: ${{ secrets.CODECOV_TOKEN }}
slug: duartegroup/mlp-train
test-ace:
name: ACE (${{ matrix.python-version }}, ${{ matrix.os }})
runs-on: ${{ matrix.os }}
strategy:
fail-fast: true
matrix:
os: ["ubuntu-22.04"]
python-version: ["3.9"]
defaults:
run:
shell: bash -l {0}
steps:
- uses: actions/checkout@v4
- uses: julia-actions/setup-julia@v2
with:
version: '1.6'
- uses: mamba-org/setup-micromamba@v2
with:
environment-file: environment_ace.yml
environment-name: gha-test-env
cache-environment: true
create-args: >-
python=${{ matrix.python-version }}
- name: ACE install
run: ./install_ace.sh
- name: Test ACE
run: pytest --cov=mlptrain -k "not test_openmm"
- name: Upload coverage reports to Codecov
uses: codecov/codecov-action@v4
with:
flags: python-${{ matrix.python-version }}-ace
token: ${{ secrets.CODECOV_TOKEN }}
slug: duartegroup/mlp-train
test-mace:
name: MACE (${{ matrix.python-version }}, ${{ matrix.os }})
runs-on: ${{ matrix.os }}
strategy:
fail-fast: true
matrix:
os: ["ubuntu-22.04"]
python-version: ["3.9"]
defaults:
run:
shell: bash -l {0}
steps:
- uses: actions/checkout@v4
- uses: mamba-org/setup-micromamba@v2
with:
environment-file: environment_mace.yml
environment-name: gha-test-env
cache-environment: true
create-args: >-
python=${{ matrix.python-version }}
- name: MACE install
run: ./install_mace.sh
- name: Test MACE install
run: pytest --cov=mlptrain
- name: Upload coverage reports to Codecov
uses: codecov/codecov-action@v4
with:
flags: python-${{ matrix.python-version }}-mace
token: ${{ secrets.CODECOV_TOKEN }}
slug: duartegroup/mlp-train