Add binding calc - Githubissues

lsmo-epfl / aiida-lsmo

AiiDA workflows for the LSMO laboratory at EPFL

Other

9 stars 13 forks source link

Add binding calc #23

Closed danieleongari closed 4 years ago

danieleongari commented 4 years ago

This contains work chains to compute binding energies with FF and DFT. Therefore, it is related to PR to:

aiida-raspa: https://github.com/yakutovicha/aiida-raspa/pull/46
aiida-cp2k: https://github.com/aiidateam/aiida-cp2k/pull/66

danieleongari commented 4 years ago

Rebased, tested, and added documentation: now squashing the commits and merging. Still, the new functions need Raspa's and Cp2k's modifications to work.