add functionality to extract equations from aflow --proto #18
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name: Testing | |
on: [push, pull_request] | |
jobs: | |
test: | |
runs-on: ubuntu-latest | |
steps: | |
- uses: actions/checkout@v4 | |
- name: Set up micromamba | |
uses: mamba-org/setup-micromamba@v1.9.0 | |
with: | |
# the create command looks like this: | |
# `micromamba create -n test-env python=<the corresponding version> kim-api=2.3.0` | |
environment-name: test-env | |
cache-environment: true | |
create-args: >- | |
-f tests/environment.yml | |
- name: Install AFLOW | |
shell: bash -el {0} | |
run: | | |
wget https://materials.duke.edu/AFLOW/aflow.3.2.14.tar.xz | |
tar xf aflow.3.2.14.tar.xz | |
cd aflow.3.2.14 | |
make -j4 | |
- name: Install KIM model | |
shell: bash -el {0} | |
run: | | |
kim-api-collections-management install user LJ_Shifted_Bernardes_1958LowCutoff_Ar__MO_720819638419_004 | |
- name: Install | |
shell: bash -el {0} | |
run: | | |
python -m pip install . | |
- name: Run tests | |
shell: bash -el {0} | |
run: | | |
export PATH=$PATH:$PWD/aflow.3.2.14 | |
cd tests | |
export KIM_PROPERTY_PATH=$PWD/mock-test-drivers-dir/*/local-props:$PWD/mock-test-drivers-dir/*/local_props | |
pytest | |
- name: Run example | |
shell: bash -el {0} | |
run: | | |
git submodule init | |
git submodule update | |
export PATH=$PATH:$PWD/aflow.3.2.14 | |
kim-api-collections-management install user SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 | |
cd examples/CrystalGenomeASEExample__TD_000000654321_000 | |
python run.py | |