* Usage
Clone the GitHub repository:
#+begin_src bash
git clone git@github.com:TheochemUI/gpr_sella_repro.git
#+end_src
Remember to inflate the data using the [[https://doi.org/10.24435/materialscloud:j6-zz][materialscloud source]] before using the scripts in the repository. This can be done by running the following--assuming that the ~.xz~ files are in ~data/runs~ relative to the repository root:
#+begin_src bash
# EON Dimer runs (w/ & w/o GP)
cp $GITROOT/data/runs/eon_runs.tar.xz $GITROOT/bench_runs/eon
cd $GITROOT/bench_runs/eon
tar -xf eon_runs.tar.xz && rm -rf eon_runs.tar.xz
# Sella
cp $GITROOT/data/runs/sella_runs.tar.xz bench_runs/sella
cd $GITROOT/bench_runs/sella
tar -xf sella_runs.tar.xz && rm -rf sella_runs.tar.xz
#+end_src

** Structure
The repository itself is structured into code archives, benchmark runs, and scripts for analysis.
#+begin_src bash
➜ tree -L 2
.
├── bench_runs
│   ├── calc_rundata.py
│   ├── check_dist_sim.py
│   ├── check_sim.py
│   ├── eon
│   ├── gen_allgpdat.sh
│   ├── gen_paired_res.py
│   ├── plot_gprdruns.py
│   ├── profiles
│   ├── readme.org
│   ├── rundata
│   └── sella
├── data
│   ├── sella_si
│   └── sella_si_data.zip
├── LICENSE
├── pixi.toml
├── readme.org
├── readme.txt
└── subrepos
    ├── ase
    ├── chemparseplot
    ├── eOn
    ├── IterativeRotationsAssignments
    ├── nwchem
    ├── pychumpchem
    ├── rgpycrumbs
    ├── sella
    └── spack
#+end_src

Where the data in the archives expands to locations within the benchmarks.

Each of the benchmarks consists of the following structure:

#+begin_src bash
.
├── doublets
│   ├── 000
# .....
│   └── 234
└── singlets
│   ├── 000
# .....
    └── 264
#+end_src

Comprising of 500 systems.

*** EON Dimer runs with and without GP acceleration
#+begin_src bash
# cg_dimer.tar.xz
# $GITROOT/bench_runs/eon/runs
➜ tree -L 4 .
.
└── 1e8m
    ├── gprd
    │   └── final_gprd_wparam
    │       ├── doublets
    │       └── singlets
    └── idimer
        └── final_cgrot_lbfgs_dimer
            ├── doublets
            ├── readme.org
            └── singlets
#+end_src

*** Sella runs
#+begin_src bash
# cg_dimer.tar.xz
# $GITROOT/bench_runs/sella/runs
➜ tree -L 3 .
.
└── 1e8m
    └── final_sella
        ├── doublets
        └── singlets
#+end_src