mirror of https://github.com/pfloos/quack
110 lines
4.4 KiB
Python
Executable File
110 lines
4.4 KiB
Python
Executable File
#!/usr/bin/env python3
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"""Installs the default basis set files from the BSE command-line tool."""
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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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import basis_set_exchange as bse
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for filename in conversion.keys():
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print(filename)
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data = bse.get_basis(conversion[filename], fmt='gamess_us',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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