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28 lines
1.6 KiB
Bash
Executable file
28 lines
1.6 KiB
Bash
Executable file
#!/bin/bash
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# echo "The steps context is:"
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# echo "${{ toJson(steps) }}"
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echo "!!!!!!!!!!!!!!!!!!!!!!!!!"
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if [[ -f QA/testoutputs/dft_he2+.out ]]; then \
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grep d= QA/testoutputs/dft_he2+.out || true ; fi
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if [[ -f QA/testoutputs/h2o_opt.out ]]; then \
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grep @ QA/testoutputs/h2o_opt.out || true ; fi
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if [[ -f QA/testoutputs/h2o2-response.out ]]; then \
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tail -490 QA/testoutputs/h2o2-response.out || true; fi
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if [[ -f QA/testoutputs/prop_mep_gcube.out ]]; then \
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tail -30 QA/testoutputs/prop_mep_gcube.out || true; fi
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if [[ -f QA/testoutputs/pspw.out ]]; then \
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tail -490 QA/testoutputs/pspw.out || true; fi
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if [[ -f QA/testoutputs/dft_smear.out ]]; then \
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grep @ QA/testoutputs/dft_smear.out || true; fi
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if [[ -f QA/testoutputs/dft_smear.out ]]; then \
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egrep d= QA/testoutputs/dft_smear.out || true; fi
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if [[ -f QA/testoutputs/dft_smear.out ]]; then \
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tail -2000 QA/testoutputs/dft_smear.out || true; fi
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if [[ -f QA/testoutputs/ritddft_h2o.out ]]; then \
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tail -2000 QA/testoutputs/ritddft_h2o.out || true; fi
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if [[ -f QA/testoutputs/ritddft_co.out ]]; then \
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tail -2000 QA/testoutputs/ritddft_co.out || true; fi
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if [[ -f QA/testoutputs/ritddft_pyridine.out ]]; then \
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tail -2000 QA/testoutputs/ritddft_pyridine.out || true; fi
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if [[ -f QA/testoutputs/pspw_md.out ]]; then \
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grep 'PSPW energy' QA/testoutputs/pspw_md.out || true; fi
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