From 532621736c9f4453c198398d4ce4f0eef4fe3040 Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Wed, 11 Mar 2015 10:36:05 +0100 Subject: [PATCH] Typo --- EMSL_api.py | 13 +++++++------ README.md | 14 +++++++++++--- 2 files changed, 18 insertions(+), 9 deletions(-) diff --git a/EMSL_api.py b/EMSL_api.py index 3ec3bee..2558c98 100755 --- a/EMSL_api.py +++ b/EMSL_api.py @@ -4,12 +4,12 @@ """EMSL Api. Usage: - EMSL_api.py list_basis [--atom=...] - [--db_path=] - [--average_mo_number] - [--basis=...] + EMSL_api.py list_basis [--basis=...] + [--atom=...] + [--db_path=] + [--average_mo_number] EMSL_api.py list_atoms --basis= - [--db_path=] + [--db_path=] EMSL_api.py get_basis_data --basis= [--atom=...] [--db_path=] @@ -32,11 +32,12 @@ 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* """ -version = "0.2.2" +version = "0.3.0" import sys import os diff --git a/README.md b/README.md index f2358e5..1fea3c1 100644 --- a/README.md +++ b/README.md @@ -25,10 +25,12 @@ If you plan to download manually some database -not using the pre existing one- EMSL Api. Usage: - EMSL_api.py list_basis [--atom=...] - [--db_path=] + EMSL_api.py list_basis [--basis=...] + [--atom=...] + [--db_path=] + [--average_mo_number] EMSL_api.py list_atoms --basis= - [--db_path=] + [--db_path=] EMSL_api.py get_basis_data --basis= [--atom=...] [--db_path=] @@ -48,6 +50,12 @@ Options: is the path to the SQLite3 file containing the Basis sets. 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