aiidateam / qe-tools

A set of useful tools for Quantum ESPRESSO
MIT License
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Separate public / private interface. #43

Closed greschd closed 4 years ago

greschd commented 4 years ago

Fixes #41, fixes #42

Separate the public / private interface and rename as discussed in #41

As discussed in #42, the duplicated code from CpInputFile and PwInputFile has been moved into the common base, which was renamed and made private.

The constants are now given as a SimpleNamespace, instead of defined at the top-level of their module. The reason for this is that we want to be compatible with adding version-specific constants later on. This could now be done by adding a get_constants function that takes the QE version as input, and returns the SimpleNamespace of corresponding constants.

25 is also related, but not completely fixed

Next steps:

TODO for 2.0 release proper:

giovannipizzi commented 4 years ago

Of course I'm happy to re-review if you want to address the remaining points before

greschd commented 4 years ago

Of course I'm happy to re-review if you want to address the remaining points before

Nah, I've made separate issues for that.