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alchem0x2A committed Sep 5, 2024
1 parent 5672bb8 commit 6e53fb3
Showing 1 changed file with 0 additions and 63 deletions.
63 changes: 0 additions & 63 deletions .github/workflows/installation_test.yml
Original file line number Diff line number Diff line change
Expand Up @@ -144,69 +144,6 @@ jobs:
echo "Current coverage is $COVERAGE"
echo "COVPERCENT=$COVERAGE" >> $GITHUB_ENV
<<<<<<< HEAD
- name: Lint with flake8
run: |
echo $CONDA_PREFIX
conda info
flake8 sparc/ --count --select=E9,F63,F7,F82 --show-source --statistics
flake8 sparc/ --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics
# To be deleted once 1.0 release is done
build-linux-ase-3-22:
defaults:
run:
shell: bash -l {0}
runs-on: ubuntu-latest
strategy:
max-parallel: 5

steps:
- uses: actions/checkout@v3
- uses: conda-incubator/setup-miniconda@v2
with:
python-version: "3.10"
mamba-version: "*"
channels: conda-forge,alchem0x2a,defaults
channel-priority: true
activate-environment: sparc-api-test
- name: Install dependencies
run: |
# mamba install -c conda-forge ase>=3.22 pymatgen flake8 pytest
mamba install -c conda-forge make compilers openmpi fftw scalapack openblas
- name: Install package
run: |
pip install -e ".[test]" ase==3.22 numpy==1.24 scipy==1.10
# Manually downgrade
# Download the external psp data
python -m sparc.download_data
- name: Download SPARC output files to SPARC-master
run: |
# TODO: merge to master
wget -O SPARC-socket.zip https://codeload.github.com/alchem0x2A/SPARC/zip/refs/heads/socket
unzip SPARC-socket.zip
- name: Compile SPARC with socket
run: |
cd SPARC-socket/src
make clean
make -j2 USE_SOCKET=1 USE_MKL=0 USE_SCALAPACK=1 DEBUG_MODE=1
ls ../lib
- name: Test with pytest
run: |
ls ./SPARC-socket/lib/sparc
PWD=$(pwd)
export SPARC_TESTS_DIR="${PWD}/SPARC-socket/tests"
export ASE_SPARC_COMMAND="mpirun -n 1 ${PWD}/SPARC-socket/lib/sparc"
export SPARC_DOC_PATH="${PWD}/SPARC-socket/doc/.LaTeX"
coverage run -a -m pytest -svv tests/
coverage json --omit="tests/*.py"
coverage html --omit="tests/*.py"
COVERAGE=`cat coverage.json | jq .totals.percent_covered | xargs printf '%.*f' 0`
echo "Current coverage is $COVERAGE"
echo "COVPERCENT=$COVERAGE" >> $GITHUB_ENV
=======
>>>>>>> b49a1a9 (Add calculator compatibility with ase>=3.23)
- name: Lint with flake8
run: |
echo $CONDA_PREFIX
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