exatomic.base module

Base Functionality

exatomic.base.staticdir()[source]: Return the location of the static data directory.

exatomic.base.resource(name)[source]

Return the full path of a named resource in the static directory.

If multiple files with the same name exist, name should contain the first directory as well.

resource("myfile")
resource("test01/test.txt")
resource("test02/test.txt")

exatomic.base.list_resources()[source]

Helper to return a list of all available resources (test input/output/etc) files.

list_resources()    # Displays a list of available input/output/etc files
path = resource("qe.inp")    # Get full path of an example file

exatomic.base.display_side_by_side(*args)[source]: Simple function to display 2 dataframes side by side in a notebook.

exatomic.base.sym2isomass(symbol)[source]

Function to get a mapper dictionary to get isotopic masses rather than isotopically weigthed atomic masses.

>>> sym2isomass('Ni')
{'Ni': 57.9353429}
>>> sym2isomass(['Ni', 'H', 'C'])
{'H': 1.0078250321, 'C': 12.0, 'Ni': 57.9353429}