diff --git a/README.md b/README.md index 1fea3c1..7c5d9b5 100644 --- a/README.md +++ b/README.md @@ -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 > >>--Feller, D.; J. Comp. Chem., 17(13), 1571-1586, 1996.