LCPQ/EMSL_Basis_Set_Exchange_Local
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Merge branch 'master' of github.com:TApplencourt/EMSL_Basis_Set_Exchange_Local

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Thomas Applencourt 2014-11-20 11:33:06 +01:00
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README.md
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@ -8,6 +8,16 @@ Create of Local Copy of the famous [EMSL Basis Set Exchange](https://bse.pnl.gov
* Quick local access without delay ; * Quick local access without delay ;
* Only need [Python](https://www.python.org/) and [Request](http://docs.python-requests.org/en/latest/) module. * 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```
##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```
##Usage ##Usage
``` ```
EMSL Api. EMSL Api.
@ -28,9 +38,6 @@ 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.
``` ```
##Dependancy
* Python >2.6
* Request ```$ pip install requests```
##To do ##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```) 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```)