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EMSL_Basis_Set_Exchange_Local
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Thomas Applencourt 2015-03-17 17:28:31 +01:00
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@ -4,7 +4,8 @@ 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);
* Make a slight copy (40Mo Sqlite3 database) of the EMSL Basis Set Exchange website. Currently avalaible format are :
* Currently available are : Gamess-us, Gaussian94 and NEWCHEM;
* API for scripting;
* Quick local access without delay;
* Only need [Python](https://www.python.org/)
@ -64,14 +65,47 @@ Example of use:
(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```)
For now we can only parse `Gamess-us, Gaussian94 and NEWCHEM` (Thanks to @mattbernst for Gaussian94 and NEWCHEM) basis set type file.
###I need more format!
I realy simple. Just read the few explanation bellow.
You just need to provide a function who will split the basis data who containt all the atoms in atom only.
Sommething like this:
```python
def parse_basis_data_gaussian94(data, name, description, elements, debug=True):
"""Parse the Gaussian94 basis data raw html to get a nice tuple.
The data-pairs item is actually expected to be a 2 item list:
[symbol, data]
e.g. ["Ca", "#BASIS SET..."]
N.B.: Currently ignores ECP data!
@param data: raw HTML from BSE
@type data : unicode
@param name: basis set name
@type name : str
@param des: basis set description
@type des : str
@param elements: element symbols e.g. ['H', 'C', 'N', 'O', 'Cl']
@type elements : list
@return: (name, description, data-pairs)
@rtype : tuple
"""
```
Then just add the function in `src.parser_handler.format_dict`. You are ready to go!
Feel free to fork/pull request.
##Disclaimer
It'is not a official API. Use it with moderation.
In papers where you use the basis sets obtained from the Basis Set Exchange please site this :
In papers where you use the basis sets obtained from the Basis Set Exchange please site this:
>The Role of Databases in Support of Computational Chemistry Calculations
>
>>--<cite>Feller, D.; J. Comp. Chem., 17(13), 1571-1586, 1996.</cite>