Jarvist Moore Frost

This little webapp will build a working environment / URL to kick off a Binder run: http://pluto-on-binder.glitch.me/ BUT, currently all the Pluto notebooks won't run as they assume you can...

Documentation has been touched for years! Probably this will also be in concert with a code-clean. - [x] get Documenter.jl working under CI, so it builds - [ ] Fix...

This is very messy, and should be refactored. I think it also ends up as type `Any` which is not great for efficiency. https://github.com/jarvist/PolaronMobility.jl/blob/51aa09add590bd6b68406bbf16eb872d2e502a69/src/types.jl#L11-L36

Sort out PlotPolaron (https://github.com/jarvist/PolaronMobility.jl/blob/51aa09add590bd6b68406bbf16eb872d2e502a69/src/PlotPolaron.jl) - this was a temporary fix to keep the `Plots` dependency away. Either it should be refactored into a `Plots` recipe, or perhaps just discarded.

Required for CI:- - [ ] Transform 2e integrals from atomic basis to molecular orbitals (N^5 process is done naively). - [ ] Matrix elements between Slater determinants. Either via...

Intent is to use -> https://github.com/Jutho/TensorOperations.jl An interesting approximate algorithm here: https://arxiv.org/abs/1708.02674 The granddaddy is the TCE, as used in NWCHEM: http://www.csc.lsu.edu/~gb/TCE/ https://doi.org/10.1080/00268970500275780 - it's a DSL written for tensor...

CCSD via explicit for-loops

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see Psi4Numpy https://github.com/psi4/psi4numpy/blob/master/Coupled-Cluster/CCSD.py

Finetuning Espaloma guide?

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Is there a guide, or any additional information, on fine-tuning Espaloma? (i.e. taking the general model, and then supplementing with some molecule-specific electronic structure calculations, retraining with early stopping or...

How to extend?

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Is there a preferred method / approach to extending this package? In particular, I would a HDF5 reader for VASP, but I don't really know whether it makes most sense...