CC_HDNNP is not a particularly memorable or informative name, and references HDNNPs due to the current focus on support for n2p2. Since we intend to add support for more modern (and performant) MLIPs, such as MACE, and eventually deprecate n2p2 support, a new name for the repository is needed.
In addition to renaming the repository itself, we will need to remove any references within notebooks/code/documentation as well, including:
[ ] All module imports e.g. from cc_hdnnp.controller throughout code
We also need to decide on the name itself. Currently my only suggestion is ML Workflows for Interatomic Potentials -> ML_WIP, which has a slight feel of Chemistry codes from Daresbury e.g. DL_POLY etc, but it is quite boring. @federicazanca may have better ideas.
CC_HDNNP is not a particularly memorable or informative name, and references HDNNPs due to the current focus on support for n2p2. Since we intend to add support for more modern (and performant) MLIPs, such as MACE, and eventually deprecate n2p2 support, a new name for the repository is needed.
In addition to renaming the repository itself, we will need to remove any references within notebooks/code/documentation as well, including:
from cc_hdnnp.controller
throughout codeWe also need to decide on the name itself. Currently my only suggestion is ML Workflows for Interatomic Potentials -> ML_WIP, which has a slight feel of Chemistry codes from Daresbury e.g. DL_POLY etc, but it is quite boring. @federicazanca may have better ideas.