LCPQ/EMSL_Basis_Set_Exchange_Local
10
0
Fork 0
mirror of https://github.com/LCPQ/EMSL_Basis_Set_Exchange_Local synced 2024-12-22 12:23:39 +01:00
Code Issues Releases Wiki Activity

Update README.md

Browse Source 
Gif !!!
This commit is contained in:
Thomas Applencourt 2015-01-12 16:01:52 +01:00
parent 50216ccaf2
commit 845d9d6f6c
1 changed files with 23 additions and 11 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

34
README.md
View File

@ -5,30 +5,36 @@ EMSL_Basis_Set_Exchange_Local
Create of Local Copy of the famous [EMSL Basis Set Exchange](https://bse.pnl.gov/bse/portal) and use it easily with the API.
* Make a slight copy (40Mo Sqlite3 database) of the EMSL Basis Set Exchange website (One database for all the basis set of one format);
* API for scripting ;
* Quick local access without delay ;
* API for scripting;
* Quick local access without delay;
* Only need [Python](https://www.python.org/) and [Request](http://docs.python-requests.org/en/latest/) module.
##Dependancy
* Python >2.6
* Request ```pip install requests```
* Request ```pip install requests``` (in a virtual env or with sudo)
##Installation
* Download the git (```$ git clone https://github.com/TApplencourt/EMSL_Basis_Set_Exchange_Local.git``` for example)
* ```cd``` into & run ```$ ./setup.py```
* ```source EMSL_api.rc```
* Done ! You can now, use ```EMSL_api.py``` or use all the python fonction inside ```./src```
* Done ! You can now, use ```EMSL_api.py```
##Usage
```
EMSL Api.
Usage:
EMSL_api.py get_list_basis <db_path>
EMSL_api.py get_list_elements <db_path> <basis_name>
EMSL_api.py get_basis_data <db_path> <basis_name> <elts>...
EMSL_api.py get_list_formats
EMSL_api.py create_db <db_path> <format> [--no-contraction]
EMSL_api.py list_basis [--atom=<atom_name>...]
[--db_path=<db_path>]
EMSL_api.py list_atoms --basis=<basis_name>
[--db_path=<db_path>]
EMSL_api.py get_basis_data --basis=<basis_name>
[--atom=<atom_name>...]
[--db_path=<db_path>]
[--with_l]
[(--save [--path=<path>])]
EMSL_api.py list_formats
EMSL_api.py create_db --db_path=<db_path>
--format=<format>
[--no-contraction]
EMSL_api.py (-h | --help)
EMSL_api.py --version
@ -38,7 +44,13 @@ Options:
--no-contraction Basis functions are not contracted
<db_path> is the path to the SQLite3 file containing the Basis sets.
By default is $EMSL_API_ROOT/db/Gausian_uk.db
```
##Demonstration
![](http://fat.gfycat.com/WelcomePerkyChrysomelid.gif)
(For a beter quality see the [Source](https://asciinema.org/api/asciicasts/15380))
##To do
For now we can only parse Gaussian-US basis set type file. (Look at ```./src/EMSL_utility.py#EMSL_dump.basis_data_row_to_array```)