A Multi-fUnctional, Simple and Helpful Research tOOlkit for Material science (build time)

This is just a contrived name for yet another analysis tool for scientific computations in material science.

N.B.: I have been searching for a better way to write efficient, readable and maintainable code, and hopefully will do in the days to come. Any suggestions concerning code style, feature, etc, are totally welcome.

• Python >= 3.7
• NumPy
• SciPy (for special functions)
• Spglib (for symmtery detection)
• BeautifulSoup4 (for scrapper and XML parser)
• Bash >= 4.4 (for using workflow scripts)

Run pip install -r requirements.txt to install dependencies. If you use conda, try

conda install -c conda-forge -n myenv --file requirements.txt

Note that in this case you may need to set your virtual environment myenv first.

There is also optional depedencies declared in requirements_optional.txt

• argcomplete (for completing scripts arguments from command line)

Assume that mushroom is cloned to path/to/mushroom. To use mushroom python package and scripts in scripts

export PYTHONPATH="path/to/mushroom:$PYTHONPATH"
export PATH="path/to/mushroom/scripts:$PATH"

You may test the Python pacakge by running pytest

pytest

or just

make pytest

See documentaion in doc for usage.

See examples.