summarize the output of chemistry programs
Installation is as simple as running the following commands in your shell (after cloning the repo and entering the directory):
make build
sudo make installThis will build a portable version of the binary and then link it to /usr/bin
under the name rsummarize. If you'd rather build the version for your computer
and put it somewhere else (without a symlink in this case), run something like:
cargo build -p summarize-bin --release
sudo cp target/release/summarize-bin /usr/bin/summarizeCurrently, summarize only works for output files produced by the Fortran
version of SPECTRO and the JSON output produced by the Rust version of
spectro and
pbqff, which uses that version internally.
To produce nicely-formatted text output, simply call summarize with the name
of the input file or input files:
summarize testfiles/spectro.outTo list the options and available output formats, use the --help or -h flag.
One of the most useful of these is the --tex or -t flag, which outputs the
tables of data in a format directly usable in a paper.