LCPQ/EMSL_Basis_Set_Exchange_Local
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Thomas Applencourt 2015-03-11 10:36:05 +01:00
parent 8a756a465a
commit 532621736c
2 changed files with 18 additions and 9 deletions
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13
EMSL_api.py
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@ -4,12 +4,12 @@
"""EMSL Api. """EMSL Api.
Usage: Usage:
EMSL_api.py list_basis [--atom=<atom_name>...] EMSL_api.py list_basis [--basis=<basis_name>...]
[--db_path=<db_path>] [--atom=<atom_name>...]
[--average_mo_number] [--db_path=<db_path>]
[--basis=<basis_name>...] [--average_mo_number]
EMSL_api.py list_atoms --basis=<basis_name> EMSL_api.py list_atoms --basis=<basis_name>
[--db_path=<db_path>] [--db_path=<db_path>]
EMSL_api.py get_basis_data --basis=<basis_name> EMSL_api.py get_basis_data --basis=<basis_name>
[--atom=<atom_name>...] [--atom=<atom_name>...]
[--db_path=<db_path>] [--db_path=<db_path>]
@ -32,11 +32,12 @@ By default is $EMSL_API_ROOT/db/Gausian_uk.db
Example of use: Example of use:
./EMSL_api.py list_basis --atom Al --atom U ./EMSL_api.py list_basis --atom Al --atom U
./EMSL_api.py list_basis --atom S --basis 'cc-pV*' --average_mo_number
./EMSL_api.py list_atoms --basis ANO-RCC ./EMSL_api.py list_atoms --basis ANO-RCC
./EMSL_api.py get_basis_data --basis 3-21++G* ./EMSL_api.py get_basis_data --basis 3-21++G*
""" """
version = "0.2.2" version = "0.3.0"
import sys import sys
import os import os

14
README.md
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@ -25,10 +25,12 @@ If you plan to download manually some database -not using the pre existing one-
EMSL Api. EMSL Api.
Usage: Usage:
EMSL_api.py list_basis [--atom=<atom_name>...] EMSL_api.py list_basis [--basis=<basis_name>...]
[--db_path=<db_path>] [--atom=<atom_name>...]
[--db_path=<db_path>]
[--average_mo_number]
EMSL_api.py list_atoms --basis=<basis_name> EMSL_api.py list_atoms --basis=<basis_name>
[--db_path=<db_path>] [--db_path=<db_path>]
EMSL_api.py get_basis_data --basis=<basis_name> EMSL_api.py get_basis_data --basis=<basis_name>
[--atom=<atom_name>...] [--atom=<atom_name>...]
[--db_path=<db_path>] [--db_path=<db_path>]
@ -48,6 +50,12 @@ Options:
<db_path> is the path to the SQLite3 file containing the Basis sets. <db_path> is the path to the SQLite3 file containing the Basis sets.
By default is $EMSL_API_ROOT/db/Gausian_uk.db By default is $EMSL_API_ROOT/db/Gausian_uk.db
Example of use:
./EMSL_api.py list_basis --atom Al --atom U
./EMSL_api.py list_basis --atom S --basis 'cc-pV*' --average_mo_number
./EMSL_api.py list_atoms --basis ANO-RCC
./EMSL_api.py get_basis_data --basis 3-21++G*
``` ```
##Demonstration ##Demonstration