Common Force Sets workflow

[bastonero]

In this PR I provide the first WorkChain for phonon related properties calculations. The main workflow (CommonForceSetsWorkChain) uses as basis class the WorkChain of aiida-phonopy (the setup.json still needs to be updated). The post processing (for phonon properties) is then performed using the CalcJob, again, in aiida-phonopy.

From this WorkChain, we can in the future devise common workflows for computing specific properties, e.g. phonon band structure, dos and pdos, thermal properties, ... .

Tests are provided.

[sphuber]

Think you may have accidentally changed the permissions on all the files. Please revert that. Let me know if you don't know how and I can help out

[bastonero]

Think you may have accidentally changed the permissions on all the files. Please revert that. Let me know if you don't know how and I can help out

Sorry Sebastian. Yes, I did not remember I had that branch in PR. Not very sure which is the best option to revert this. Would you mind to give me some hint?

[sphuber]

Try the following from your repo:

git checkout bastonero/phonons-wc
git fetch --all
git reset --soft master
chmod 644 setup.json  aiida_common_workflows/workflows/phonons/common_force_sets.py tests/workflows/phonons/test_workchain_force_sets.py
git add setup.json  aiida_common_workflows/workflows/phonons/common_force_sets.py tests/workflows/phonons/test_workchain_force_sets.py
git stash --keep-index

Now when you do git status you should just those three files marked as green ready to be committed. When the changes look ok, you commit and then git push -f bastonero phonons-wc

[bastonero]

Thanks @sphuber, now it should be ok. I also committed some missing __init__.py.

[bastonero]

I'll close this PR as I opened a new one with the new aiida-phonopy implementation.

EDIT: the new PR is #306