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Add scripts to read go database #1

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Add scripts to read go database #1

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Commits on Apr 10, 2023

  1. Add function to get xyz from geometry optimized database

    @vandan-revanur
    vandan-revanur committed Apr 10, 2023
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  2. Add example script to call the get_xyz from go_db.py

    @vandan-revanur
    vandan-revanur committed Apr 10, 2023
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Commits on Apr 11, 2023

  1. Change name of example file

    @ndattani
    ndattani committed Apr 11, 2023
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  2. Simplify get_xyz code & exmaple

    @ndattani
    ndattani committed Apr 11, 2023
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  3. Remove the date modified in the regex for getting xyz info

    @vandan-revanur
    vandan-revanur committed Apr 11, 2023
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  4. Added script for using the XYZ string with psi4

    @vandan-revanur
    vandan-revanur committed Apr 11, 2023
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  5. Rename file

    @vandan-revanur
    vandan-revanur committed Apr 11, 2023
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  6. Deleted the psi4 example script, since it is not relevant for this PR.

    @vandan-revanur
    vandan-revanur committed Apr 11, 2023
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