mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-21 06:25:15 -04:00
99 lines
4.1 KiB
Bash
Executable file
99 lines
4.1 KiB
Bash
Executable file
#!/bin/bash -e
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# author: Ole Schuett
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function run_test {
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TEST_COMMAND=("$@")
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echo -en "Running \"${TEST_COMMAND[*]}\"... "
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if "${TEST_COMMAND[@]}" &> test.out; then
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echo "done."
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else
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echo -e "failed.\n\n"
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tail -n 100 test.out
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mkdir -p /workspace/artifacts/
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cp test.out /workspace/artifacts/
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echo -e "\nSummary: Test \"${TEST_COMMAND[*]}\" failed."
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echo -e "Status: FAILED\n"
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exit 0
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fi
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}
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#===============================================================================
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cd /opt/cp2k
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echo "Using $(python3 --version) and the following packages:"
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pip3 freeze
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echo ""
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# prepare inputs for minimax_to_fortran_source.py
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unzip -q -d ./tools/minimax_tools/1_xData 1_xData.zip
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run_test ./tools/precommit/format_fortran_test.py
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run_test ./tools/minimax_tools/minimax_to_fortran_source.py --check
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run_test ./tools/docker/generate_dockerfiles.py --check
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# Test pao-ml training.
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# Passing example.pao twice to have enough samples to split off 20% for validation.
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run_test ./tools/pao-ml/pao-train.py --kind=H --epochs=200 ./tools/pao-ml/example.pao ./tools/pao-ml/example.pao
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run_test ./tools/pao-ml/pao-retrain.py --model="DZVP-MOLOPT-GTH-PAO4-H.pt" --epochs=200 ./tools/pao-ml/example.pao ./tools/pao-ml/example.pao
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run_test ./tools/pao-ml/pao-validate.py --threshold=1e-1 --model="DZVP-MOLOPT-GTH-PAO4-H.pt" ./tools/pao-ml/example.pao
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run_test ./tools/pao-ml/pao-validate.py --threshold=1e-6 --model="tests/QS/regtest-pao-5/DZVP-MOLOPT-GTH-PAO4-H.pt" ./tools/pao-ml/example.pao
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run_test ./tools/pao-ml/pao-validate.py --threshold=1e-5 --model="tests/QS/regtest-pao-5/DZVP-MOLOPT-GTH-PAO4-O.pt" ./tools/pao-ml/example.pao
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# Test vibronic_spec
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run_test ./tools/vibronic_spec/main.py ./tools/vibronic_spec/example/example_config.toml
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run_test mypy --strict ./tools/pao-ml/
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run_test mypy --strict ./tools/mace/create_cp2k_model.py
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run_test mypy --strict ./tools/minimax_tools/minimax_to_fortran_source.py
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run_test mypy --strict ./tools/dashboard/generate_dashboard.py
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run_test mypy --strict ./tools/regtesting/optimize_test_dirs.py
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run_test mypy --strict ./tools/regtesting/compare_wannier90_mmn.py
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run_test mypy --strict ./tools/regtesting/validate_wannier90_export.py
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run_test mypy --strict ./tools/precommit/precommit.py
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run_test mypy --strict ./tools/precommit/check_file_properties.py
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run_test mypy --strict ./tools/precommit/format_makefile.py
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run_test mypy --strict ./tools/precommit/format_input_file.py
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run_test mypy --strict ./tools/docker/generate_dockerfiles.py
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run_test mypy --strict ./tools/docker/scripts/plot_performance.py
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run_test mypy --strict ./tools/conventions/redirect_gfortran_output.py
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run_test mypy --strict ./tools/conventions/analyze_gfortran_ast.py
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run_test mypy --strict ./tests/do_regtest.py
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run_test mypy --strict ./docs/generate_input_reference.py
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run_test mypy --strict ./docs/fix_github_links.py
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run_test mypy --strict ./tools/vibronic_spec/
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# Test Wannier90 .wout parsing without requiring an external wannier90.x binary.
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W90_TEST_DIR=$(mktemp -d)
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cat > "${W90_TEST_DIR}/test.wout" << EOF
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Final State
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WF centre and spread 1 ( 1.000000, 2.000000, 3.000000 ) 1.25000000
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Sum of centres and spreads ( 1.000000, 2.000000, 3.000000 ) 1.25000000
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Spreads (Bohr^2) Omega I = 1.250000000
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================ Omega D = 0.000000000
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Omega OD = 0.000000000
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Final Spread (Bohr^2) Omega Total = 1.250000000
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All done: wannier90 exiting
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EOF
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run_test ./tools/regtesting/validate_wannier90_export.py run test \
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--workdir "${W90_TEST_DIR}" --require-all-done --max-omega-total 2.0
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# TODO: Find a way to test generate_dashboard.py without git repository.
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#
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# # Test generate_dashboard.py. Running it twice to also execute its caching.
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# mkdir -p /workspace/artifacts/dashboard
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# for _ in {1..2}; do
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# run_test ./tools/dashboard/generate_dashboard.py \
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# ./tools/dashboard/dashboard.conf \
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# /workspace/artifacts/dashboard/status.pickle \
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# /workspace/artifacts/dashboard/
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# done
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run_test cmake -S . -B build -DCP2K_ENABLE_CONSISTENCY_CHECKS=ON
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echo ""
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echo "Summary: Miscellaneous tests passed"
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echo "Status: OK"
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#EOF
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