From db9b5fe60e5407516c7df88d27e706c7d510564d Mon Sep 17 00:00:00 2001 From: TApplencourt Date: Wed, 12 Nov 2014 17:41:06 +0100 Subject: [PATCH 1/3] Update README.md --- README.md | 23 +++++++++++++++++++++-- 1 file changed, 21 insertions(+), 2 deletions(-) diff --git a/README.md b/README.md index 69c7875..5b52535 100644 --- a/README.md +++ b/README.md @@ -1,10 +1,14 @@ EMSL_Basis_Set_Exchange_Local ============================= -Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting. +Create of Local Copy of the famous [ EMSL Basis Set Exchange](https://bse.pnl.gov/bse/portal) and use it easyly with the API. + +* Make a slight (40Mo Sqlite3 database) of the EMSL Basis Set Exchange website (One database for all the basisset of one format); +* 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. ##Usage - ``` EMSL Api. @@ -24,3 +28,18 @@ Options: is the path to the SQLite3 file containing the Basis sets. ``` +##Dependancy +* Python >2.6 +* Request ```$ pip install requests``` + +##To do +For now we can only parse (witch: ```./src/EMSL_utility.py#EMSL_dump.basis_data_row_to_array```) Gaussian-US basis set type file. + +Feel free to fork/pull request. + +##Disclaimer +It'is not a official APP. Use it with moderation. + +>These documents may be freely distributed and used for non-commercial, scientific and educational purposes. +>-- http://www.pnl.gov/notices.asp] + From 6e84b1c9bcabd77c53e8c27f58335592ee83a305 Mon Sep 17 00:00:00 2001 From: TApplencourt Date: Wed, 12 Nov 2014 17:41:20 +0100 Subject: [PATCH 2/3] Update README.md --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index 5b52535..b0b3b68 100644 --- a/README.md +++ b/README.md @@ -41,5 +41,5 @@ Feel free to fork/pull request. It'is not a official APP. Use it with moderation. >These documents may be freely distributed and used for non-commercial, scientific and educational purposes. ->-- http://www.pnl.gov/notices.asp] +>-- http://www.pnl.gov/notices.asp From 602cb628166b840a64c37ce736165f1793e77c31 Mon Sep 17 00:00:00 2001 From: TApplencourt Date: Wed, 12 Nov 2014 17:41:50 +0100 Subject: [PATCH 3/3] Update README.md --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index b0b3b68..704aea2 100644 --- a/README.md +++ b/README.md @@ -38,7 +38,7 @@ For now we can only parse (witch: ```./src/EMSL_utility.py#EMSL_dump.basis_data Feel free to fork/pull request. ##Disclaimer -It'is not a official APP. Use it with moderation. +It'is not a official API. Use it with moderation. >These documents may be freely distributed and used for non-commercial, scientific and educational purposes. >-- http://www.pnl.gov/notices.asp