search

aiidateam / qe-tools

A set of useful tools for Quantum ESPRESSO
MIT License
28 stars 13 forks source link

remove aiida dependencies? #3

Closed ltalirz closed 5 years ago

ltalirz commented 6 years ago

https://github.com/aiidateam/qe-tools/blob/67df37bba60c9d1dd1e975148d8e64c73a7901de/qe_tools/parsers/pwinputparser.py#L188 https://github.com/aiidateam/qe-tools/blob/67df37bba60c9d1dd1e975148d8e64c73a7901de/qe_tools/parsers/qeinputparser.py#L235

lekah commented 6 years ago

The imports are inside a function that acts as a wrapper. It should be clear that this function can only be used with AiiDA being installed. The docstring is there and indicates what the function does. The package as a whole does not have AiiDA dependencies, just the 2 wrapped functions. Is it an issue?

ltalirz commented 6 years ago

If the idea is that aiida uses qe_tools, then why not move these functions inside aiida?

lekah commented 6 years ago

Because AiiDA is agnostic to qe_tools. One could move them to aiida-quantumespresso, if it's a big deal.