ttadano / alamode

Ab initio simulator for thermal transport and lattice anharmonicity
http://sourceforge.net/projects/alamode
MIT License
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supply arguments which are used as global variables in functions in t… #87

Closed nim-hrkn closed 1 year ago

nim-hrkn commented 1 year ago

There exists functions where global variables are used among functions in the stand alone programs, such as displace.py, extract.py and so on in tools/*.py. Their arguments are explictly added and I beilieve that they are tested. Alamode_aiida uses them as libraries where the global variables can't be referred among functions. These changes are necessary for alamode_aiida.