mirror of
https://github.com/pfloos/quack
synced 2025-05-06 15:14:55 +02:00
108 lines
3.3 KiB
Python
Executable File
108 lines
3.3 KiB
Python
Executable File
#!/usr/bin/env python3
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"""Installs the default basis set files from the BSE command-line tool in the required format for """
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import basis_set_exchange as bse
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conversion = {
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"3-21g": "3-21G",
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"4-31g": "4-31G",
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"6-311g": "6-311G",
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"6-311++g_2d_2p": "6-311++G(2d,2p)",
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"6-311g_2df_2pd": "6-311G(2df,2pd)",
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"6-311++g_3df_3pd": "6-311++G(3df,3pd)",
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"6-311+g_star": "6-311+G*",
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"6-311G_star": "6-311G*",
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"6-311++g_star_star": "6-311++G**",
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"6-311G_star_star": "6-311G**",
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"6-31g": "6-31G",
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"6-31+g": "6-31+G",
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"6-31++g": "6-31++G",
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"6-31g_3df_3pd": "6-31G(3df,3pd)",
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"6-31++g_star": "6-31++G*",
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"6-31+g_star": "6-31+G*",
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"6-31g_star": "6-31G*",
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"6-31++g_star_star": "6-31++G**",
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"6-31g_star_star": "6-31G**",
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"ano2_ames": "NASA Ames ANO2",
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"ano_ames": "NASA Ames ANO",
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"ano-rcc": "ANO-RCC",
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"apr-cc-pv_q+d_z": "apr-cc-pV(Q+d)Z",
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"aug-cc-pcv5z": "aug-cc-pCV5Z",
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"aug-cc-pcvdz": "aug-cc-pCVDZ",
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"aug-cc-pcvqz": "aug-cc-pCVQZ",
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"aug-cc-pcvtz": "aug-cc-pCVTZ",
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"aug-cc-pv5z": "aug-cc-pV5Z",
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"aug-cc-pv6z": "aug-cc-pV6Z",
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"aug-cc-pvdz": "aug-cc-pVDZ",
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"aug-cc-pvqz": "aug-cc-pVQZ",
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"aug-cc-pvtz": "aug-cc-pVTZ",
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"aug-cc-pwcv5z": "aug-cc-pwCV5Z",
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"aug-cc-pwcvdz": "aug-cc-pwCVDZ",
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"aug-cc-pwcvqz": "aug-cc-pwCVQZ",
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"aug-cc-pwcvtz": "aug-cc-pwCVTZ",
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"cc-pcv5z": "cc-pCV5Z",
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"cc-pcvdz": "cc-pCVDZ",
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"cc-pcvqz": "cc-pCVQZ",
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"cc-pcvtz": "cc-pCVTZ",
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"cc-pv5z": "cc-pV5Z",
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"cc-pv6z": "cc-pV6Z",
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"cc-pv8z": "cc-pV8Z",
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"cc-pv9z": "cc-pV9Z",
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"cc-pvdz": "cc-pVDZ",
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"cc-pvqz": "cc-pVQZ",
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"cc-pvtz": "cc-pVTZ",
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"cc-pwcv5z": "cc-pwCV5Z",
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"cc-pwcvdz": "cc-pwCVDZ",
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"cc-pwcvqz": "cc-pwCVQZ",
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"cc-pwcvtz": "cc-pwCVTZ",
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"d-aug-cc-pv5z": "d-aug-cc-pV5Z",
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"d-aug-cc-pv6z": "d-aug-cc-pV6Z",
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"d-aug-cc-pvdz": "d-aug-cc-pVDZ",
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"d-aug-cc-pvqz": "d-aug-cc-pVQZ",
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"d-aug-cc-pvtz": "d-aug-cc-pVTZ",
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"def2-qzvp": "def2-QZVP",
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"def2-qzvpd": "def2-QZVPD",
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"def2-qzvpp": "def2-QZVPP",
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"def2-qzvppd": "def2-QZVPPD",
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"def2-svp": "def2-SVP",
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"def2-sv_p": "def2-SV(P)",
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"def2-svpd": "def2-SVPD",
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"def2-tzvp": "def2-TZVP",
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"def2-tzvpd": "def2-TZVPD",
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"def2-tzvpp": "def2-TZVPP",
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"def2-tzvppd": "def2-TZVPPD",
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"jul-cc-pv_d+d_z": "jul-cc-pV(D+d)Z",
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"jul-cc-pv_q+d_z": "jul-cc-pV(Q+d)Z",
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"jul-cc-pv_t+d_z": "jul-cc-pV(T+d)Z",
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"jun-cc-pv_d+d_z": "jun-cc-pV(D+d)Z",
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"jun-cc-pv_q+d_z": "jun-cc-pV(Q+d)Z",
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"jun-cc-pv_t+d_z": "jun-cc-pV(T+d)Z",
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"lanl08": "LANL08",
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"lanl08+": "LANL08+",
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"lanl08d": "LANL08(d)",
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"lanl08f": "LANL08(f)",
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"m6-31g": "m6-31G",
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"may-cc-pv_q+d_z": "may-cc-pV(Q+d)Z",
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"may-cc-pv_t+d_z": "may-cc-pV(T+d)Z",
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"midi_bang": "MIDI!",
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"midi_huzinaga": "MIDI",
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"mini": "MINI",
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"pv6z": "pV6Z",
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"pv7z": "pV7Z",
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"pvdz_ahlrichs": "Ahlrichs pVDZ",
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"sto-2g": "STO-2G",
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"sto-3g": "STO-3G",
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"sto-4g": "STO-4G",
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"sto-5g": "STO-5G",
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"sto-6g": "STO-6G",
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"sto-3g_star": "STO-3G*",
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}
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for filename in conversion.keys():
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print(filename)
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data = bse.get_basis(
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conversion[filename], fmt='nwchem', uncontract_general=True, uncontract_spdf=True)
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with open(filename, 'w') as f:
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f.write(data)
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