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https://github.com/LCPQ/EMSL_Basis_Set_Exchange_Local
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Typo
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EMSL_api.py
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EMSL_api.py
@ -4,12 +4,12 @@
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"""EMSL Api.
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Usage:
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EMSL_api.py list_basis [--atom=<atom_name>...]
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[--db_path=<db_path>]
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[--average_mo_number]
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[--basis=<basis_name>...]
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EMSL_api.py list_basis [--basis=<basis_name>...]
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[--atom=<atom_name>...]
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[--db_path=<db_path>]
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[--average_mo_number]
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EMSL_api.py list_atoms --basis=<basis_name>
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[--db_path=<db_path>]
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[--db_path=<db_path>]
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EMSL_api.py get_basis_data --basis=<basis_name>
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[--atom=<atom_name>...]
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[--db_path=<db_path>]
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@ -32,11 +32,12 @@ By default is $EMSL_API_ROOT/db/Gausian_uk.db
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Example of use:
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./EMSL_api.py list_basis --atom Al --atom U
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./EMSL_api.py list_basis --atom S --basis 'cc-pV*' --average_mo_number
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./EMSL_api.py list_atoms --basis ANO-RCC
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./EMSL_api.py get_basis_data --basis 3-21++G*
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"""
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version = "0.2.2"
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version = "0.3.0"
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import sys
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import os
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README.md
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README.md
@ -25,10 +25,12 @@ If you plan to download manually some database -not using the pre existing one-
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EMSL Api.
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Usage:
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EMSL_api.py list_basis [--atom=<atom_name>...]
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[--db_path=<db_path>]
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EMSL_api.py list_basis [--basis=<basis_name>...]
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[--atom=<atom_name>...]
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[--db_path=<db_path>]
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[--average_mo_number]
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EMSL_api.py list_atoms --basis=<basis_name>
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[--db_path=<db_path>]
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[--db_path=<db_path>]
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EMSL_api.py get_basis_data --basis=<basis_name>
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[--atom=<atom_name>...]
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[--db_path=<db_path>]
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@ -48,6 +50,12 @@ Options:
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<db_path> is the path to the SQLite3 file containing the Basis sets.
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By default is $EMSL_API_ROOT/db/Gausian_uk.db
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Example of use:
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./EMSL_api.py list_basis --atom Al --atom U
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./EMSL_api.py list_basis --atom S --basis 'cc-pV*' --average_mo_number
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./EMSL_api.py list_atoms --basis ANO-RCC
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./EMSL_api.py get_basis_data --basis 3-21++G*
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```
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##Demonstration
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