@hjchen1983 I am merging this into master via this pull request. I just did a quick pre-merge to update to v0.6, which was straightforward. If you want to continuous with v0.5, then please create a new branch from the commit d7f5c98cc9f1f2860501a6abe5c5dd7e243fe10e. But note that I've also updated MaterialsScienceTools.jl to Julia v0.6 recently and will do the same for QMMM asap. So it might be time to move to v0.6.
Thank you very much for taking care of this! I'll try to generalise your code to general partial energies and will open an issue if I get stuck.
@hjchen1983 I am merging this into
mastervia this pull request. I just did a quick pre-merge to update to v0.6, which was straightforward. If you want to continuous with v0.5, then please create a new branch from the commit d7f5c98cc9f1f2860501a6abe5c5dd7e243fe10e. But note that I've also updatedMaterialsScienceTools.jlto Julia v0.6 recently and will do the same for QMMM asap. So it might be time to move to v0.6.Thank you very much for taking care of this! I'll try to generalise your code to general partial energies and will open an issue if I get stuck.