Small scripts for daily use in science

weighing_calc.py

This Python program calculates the weight of a solid for the preparation of solutions (molarity or mass percentage) as well as dilution of solution by mixing cross, and conversion from molarity to mass percentage. Execute the script as follows:

python3 weighing_calc.py

Note

This program requires the package molmass which can be installed using pip:

pip install molmass

coordinate_scan_plotter.py

This Python program is designed for plotting coordinate scans calculated with the Gaussian quantum chemical calculation program. Execute the script as follows, where gaussian1.out and gaussian2.out are Gaussian calculation outputs:

python3 coordinate_scan_plotter.py gaussian1.out gaussian2.out [further arguments]

Note

This program requires the package matplotlib which can be installed using pip:

pip install matplotlib

orca_checker.py

This Python script checks an ORCA geometry optimization file for completeness and correct termination. If the calculation is still ongoing, the last uncomplete optimization cycle is removed from the output file. This is necessary for plotting geometry optimization correctly e.g. in Molden. Execute the script as follows:

python3 orca_checker.py orca1.out [further arguments]

doris.sh

This bash script fetches the bibliographic data from a DOI to a RIS, BibTeX or CSL-JSON file and opens the respective DOI in the browser. To execute the script, first make it executable and then open use it as follows:

chmod +x doris.sh
./doris.sh <DOI> [options]

Contact

Alexander Krappe – [email protected]

Project link – https://github.com/RubiaLab/smallscripts

License

Distributed under the MIT License. See LICENSE.txt for more information.