mirror of
https://github.com/pfloos/quack
synced 2024-09-27 20:11:05 +02:00
43 lines
1.0 KiB
Python
43 lines
1.0 KiB
Python
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import sqlite3
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from molecule import Molecule
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from molecule import save_molecules_to_json, load_molecules_from_json
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from molecule import create_database, add_molecule_to_db
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molecules = [
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Molecule(
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name="H2O",
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multiplicity=1,
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geometry=[
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{"element": "O", "x": 0.000000, "y": 0.000000, "z": 0.117790},
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{"element": "H", "x": 0.000000, "y": 0.755453, "z": -0.471161},
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{"element": "H", "x": 0.000000, "y": -0.755453, "z": -0.471161}
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],
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energies={
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"RHF": {
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"cc-pvdz": -76.0267058009,
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"cc-pvtz": -76.0570239304,
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"cc-pvqz": -76.0646816616
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},
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}
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),
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]
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# Save molecules to JSON
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save_molecules_to_json(molecules, 'molecules.json')
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# Load molecules from JSON
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loaded_molecules = load_molecules_from_json('molecules.json')
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print(loaded_molecules)
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# Create a database and add molecules
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db_name = 'molecules.db'
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create_database(db_name)
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for molecule in molecules:
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add_molecule_to_db(db_name, molecule)
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