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Fix openbabel install to ensure q-chem tests run #320

Merged
merged 23 commits into from
Mar 9, 2024
Merged

Fix openbabel install to ensure q-chem tests run #320

merged 23 commits into from
Mar 9, 2024

Commits on Mar 8, 2024

  1. Fix openbabel install to ensure q-chem tests run

    @Andrew-S-Rosen
    Andrew-S-Rosen authored Mar 8, 2024
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  2. Update test.yml

    @Andrew-S-Rosen
    Andrew-S-Rosen authored Mar 8, 2024
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  3. Update test.yml

    @Andrew-S-Rosen
    Andrew-S-Rosen authored Mar 8, 2024
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  4. why u do this to me

    @Andrew-S-Rosen
    Andrew-S-Rosen authored Mar 8, 2024
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  5. pre-commit auto-fixes

    @pre-commit-ci
    pre-commit-ci[bot] committed Mar 8, 2024
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  6. Update test.yml

    @Andrew-S-Rosen
    Andrew-S-Rosen authored Mar 8, 2024
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  7. Update test.yml

    @Andrew-S-Rosen
    Andrew-S-Rosen authored Mar 8, 2024
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  8. Update test_cust.py

    @Andrew-S-Rosen
    Andrew-S-Rosen authored Mar 8, 2024
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  9. Update test_cust.py

    @Andrew-S-Rosen
    Andrew-S-Rosen authored Mar 8, 2024
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  10. fix

    @Andrew-S-Rosen
    Andrew-S-Rosen committed Mar 8, 2024
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Commits on Mar 9, 2024

  1. Delete tests/files/qchem/new_test_files/FF_working/test_cust.py

    @Andrew-S-Rosen
    Andrew-S-Rosen authored Mar 9, 2024
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  2. fix two missing files issues with .gz

    @samblau
    samblau committed Mar 9, 2024
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  3. fixed

    @samblau
    samblau committed Mar 9, 2024
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  4. unzip

    @samblau
    samblau committed Mar 9, 2024
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  5. do we need conda myenv?

    @janosh
    janosh committed Mar 9, 2024
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  6. change QCJob exception type to ValueError and update test_jobs.py

    @janosh
    janosh committed Mar 9, 2024
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  7. also test on windows+mac and oldest supported python 3.9

    @janosh
    janosh committed Mar 9, 2024
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  8. don't test 3.9 due to glob(root_dir=...) unsupported, instead test on… 

    … Python 3.12 and remove max-parallel: 1
    @janosh
    janosh committed Mar 9, 2024
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  9. default shell config to login

    @janosh
    janosh committed Mar 9, 2024
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  10. add pip caching and rename conda env to qchem

    @janosh
    janosh committed Mar 9, 2024
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  11. delete unused compressed Q-Chem test files

    @janosh
    janosh committed Mar 9, 2024
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  12. add comment for why not testing 3.9

    @janosh
    janosh committed Mar 9, 2024
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  13. fix QChemErrorHandler file renaming on Windows: os.rename -> os.replace 

    os.rename(self.input_file, self.input_file + ".last")
E       FileExistsError: [WinError 183] Cannot create a file when that file already exists: 'mol.qin' -> 'mol.qin.last'
    @janosh
    janosh committed Mar 9, 2024
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