Open
Conversation
craabreu
approved these changes
Mar 19, 2026
| ## 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. |
Contributor
There was a problem hiding this comment.
Suggested change
| 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. | |
| 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. |
| <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. |
Contributor
There was a problem hiding this comment.
Suggested change
| The QuantumPioneer datasets are available for download on [Zenodo](). Python notebooks are provided with the datasets to demonstrate how to load the datasets. | |
| The QuantumPioneer datasets are available for download on [Zenodo](). Python notebooks are provided to demonstrate how to load the datasets. |
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
2 participants
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
Getting the repo ready to be the landing page for the QP databases