mjboothaus / phd-thesis

Reimplementation of the code used in my PhD thesis - Charged fluids near interfaces: Integral equation theory

Charged fluids near interfaces: Integral equation theory (Ph.D. Thesis)

Web App

TL;DR

See https://phd.databooth.com.au - a Streamlit web app deployed via Google Cloud Run.

Background

I submitted my Ph.D. thesis Charged fluids near interfaces: Integral equation theory in 1998. As part of the submission I included some electronic resources at the following link (no https in those days!):

http://www.chem.usyd.edu.au/~boothm/thesis/thesis.html

Alas the University of Sydney (School of Chemistry) didn't seem to prioritise the longevity of these materials (I did ask others if they had a copy of my FORTRAN code, however to date nothing has materialised.)

phd-thesis's Issues

Add better titles (legend / axis labels) to the charts (especially bulk)

Treat all functions with the model on the same basis - not mix n match

Eg f1 & f2 are in model hw & tw not

Fix labels y-axis on convergence curve

Unusual labels - see Plotly docs.

Update SciPy to 1.9 (from 1.8.1)

To receive any bug fixes

Implement some pytest(s) via "testing" branch(s)

Store data files in S3 storage bucket? Or run `pyoz` code for bulk solution on-the-fly

Fix Connect error: 60000 and Please wait on refresh on Google Cloud Run deployment

Test mobile experience

Get KCl working

Need to calculate c_sr(r) = c(r) + beta q_i q_j / eps r

beta * bulk potential u(r) curves do not appear [right]

See e.g. Bulk tab for LJ fluid - don't see them on the chart at all

Could compare with pyoz & also see bulk_fluids notebook

Get bulk KCl working (at 2 state points)

Need to calculate c-sr(r)

Convergence tolerance scaling seems out?

Check actual value that is being passed through and what it refers to.

Fix up the overall README.md & write some simple instruction on how to use it - embed in the app too

Add additional pages from thesis --> markdown --> pages in Theory etc.

See photos on phone.

Also add Prov 3:5-10 KJV to acknowledgement page.

Move parameters in toml or JSON format (for readability)

See e.g. data/fluid_parameters.toml

Setup friendly (DataBooth) redirect URL

phd.databooth.com.au

Max # of iteration or actual n its doesn't match the output vs solution reported??

st_redirect: Also write output to file

Report issue with Streamlit tabs "jumping back"