elsenety / chemxls

Chemxls can recursively analyze directories and mine data from some of the most common computational chemistry input and output files. This data is then organized, on an easily configurable way, into an user friendly Spreadsheet document that containing raw data, processed data or Hyperlinks to aditional data.

chemxls

Chemxls can recursively analyze directories and mine data from some of the most common computational chemistry input and output files. This data is then organized, on an easily configurable way, into an user friendly Spreadsheet document that containing raw data, processed data or Hyperlinks to aditional data.

User Interface

Installing & Running

The recommended installaion requires python 3.8 or above.

Fresh instalation can be done via:

python3 -m pip install setuptools chemxls

Upgrading from older versions can be done via:

python3 -m pip install -U chemxls

The program can be run via:

python3 -m chemxls

If you want to analyze the current directory, you can start the program and set the directory simultaneously with:

python3 -m chemxls --cwd

Alternatively, a Windons 10 executable can be downloaded on the following link:
chemxls-v001.exe

Output

The output will be a spreadsheet document containing the requested data:

Acknowledgments

This project was funded by São Paulo Research Foundation (FAPESP) under grant 2019/02052-4.

Contact

If you would like to see more features covered by chemxls or have any other question, please contact-me at:
[email protected]