First commit for repo as QP database holder

README.md

@@ -1,21 +1,9 @@
-<h1 align="center">tristate20</h1> 
-<h3 align="center">TRISTATE20 Dataset</h3>
+<h1 align="center">QuantumPioneer</h1> 
 
-<p align="center">  
-  <img alt="tristate20logo" src="https://github.com/QuantumPioneer/tristate20/blob/main/tristate20_logo.png">
-</p> 
-<p align="center">
-  <img alt="GitHub Repo Stars" src="https://img.shields.io/github/stars/QuantumPioneer/tristate20?style=social">
-  <img alt="PyPI - Downloads" src="https://img.shields.io/pypi/dm/tristate20">
-  <img alt="PyPI" src="https://img.shields.io/pypi/v/tristate20">
-  <img alt="PyPI - License" src="https://img.shields.io/github/license/QuantumPioneer/tristate20">
-</p>
+## Data availability 
+The QuantumPioneer datasets are available for download on [Zenodo](). Python notebooks are provided with the datasets to demonstrate how to load the datasets.
 
-## Online Documentation
-[Click here to read the documentation](https://QuantumPioneer.github.io/tristate20/)
+## Data provenance
+Log files generated by Gaussian and ORCA were parsed using [generator.py](https://github.com/QuantumPioneer/databases/blob/main/scripts/generator.py) which relies on the [FastLogfileParser](https://github.com/QuantumPioneer/FastLogfileParser) package. The resulting parquet files were further processed using the scripts in [scripts/qm\_results](https://github.com/QuantumPioneer/databases/blob/main/scripts/qm_results). Importantly these scripts matched the atom mapped smiles to the respective data points.
 
-## SuperCloud
-Use this command to upgrade the installed version of `fastlogfileparser` (for initial development purposes only):
-```bash
-pip install --force-reinstall --no-cache-dir git+https://github.com/QuantumPioneer/FastLogfileParser.git@release/quantumpioneer_v1
-```
+Files generated by COSMOtherm were separately parsed and filtered to produce two master csv files, one for transition states and the other for ground state species. These csv files were then split by solvent using scripts in [scripts/solvation](https://github.com/QuantumPioneer/databases/blob/main/scripts/solvation)