README.md

In ntyndall/atomic:

Getting started

To install this package, run the following in R

install.packages('devtools')
library(devtools)
devtools::install_github('ntyndall/atomic')

or from the command line,

Rscript -e "install.packages('devtools', repos = 'https://cloud.r-project.org/'); library(devtools); devtools::install_github('ntyndall/atomic')"

Usage - Collecting energy levels from NIST

Method 1

To get well-prepared data from NIST in a human readable format, run the following from the root package;

Rscript demo/nist.R -e fe_ii

then the results are saved to energylevels/Fe_ii.csv.

This is the bare minimum to get going, however there are a few other useful commands; - -e (element) : A character string, underscore separated element to query for, must always be supplied - Elements can be supplied as fe / iron / IrOn (case-insensitive) - Series can be supplied as 0 / 2 / 3+ / ii / vi / li-like (case-insensitive also) - -o (overwrite) : A boolean true or false which is default to false and allows overwriting files. - -c (conversion) : A character string of ev / ryd / icm, defaults to ev (case-insensitive). - -l (ls) : A boolean true or false which is default to false and allows switching between LS coupling and FS.

If in doubt, always refer to

Rscript demo/nist.R --help

for a full list of available options. If something goes wrong however, the standard output should be verbose enough to figure out what the issue is.

Method 2

If you do not want to clone the repo, you can use an inbuilt function from the package to supply a list of variables. Using the example from Method 1, try running from any directory;

Rscript -e "library(atomic); atomic::nist(list(element = 'fe_ii', overwrite = TRUE))"

You can supply the same, named arguments as above in Method 1 that are in bold, and this will place all the results into energylevels/Fe_ii.csv also.

ntyndall/atomic documentation built on May 8, 2019, 3:14 a.m.