https://github.com/haozeke/readconr

The R bindings to readCon
https://github.com/haozeke/readconr

Last synced: 22 days ago
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The R bindings to readCon

• Host: GitHub
• URL: https://github.com/haozeke/readconr
• Owner: HaoZeke
• License: mit
• Created: 2023-07-23T03:48:51.000Z (over 1 year ago)
• Default Branch: main
• Last Pushed: 2023-11-09T03:24:28.000Z (12 months ago)
• Last Synced: 2023-11-09T04:47:59.498Z (12 months ago)
• Language: C++
• Size: 60.5 KB
• Stars: 0
• Watchers: 1
• Forks: 0
• Open Issues: 5
• Metadata Files:
  • Readme: readme.org
  • License: LICENSE

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README

        
* About

This is a companion repository to the [[https://github.com/HaoZeke/readCon][readCon]] containing ~R~ bindings.

** Usage

#+begin_src R

library("readConR")

aa <- readConR::readCon("test_data/cuh2.con")

aa$prebox_header

aa$boxl

aa$angles

aa$postbox_header

aa$natm_types

aa$natms_per_type

aa$masses_per_type

aa$atom_data

#+end_src

** Development

*** Setup and Build

#+begin_src bash

micromamba create -f environment.yml

micromamba activate readconr_dev

Rscript -e 'devtools::install(".")'

#+end_src

*** Local Linting

A ~pre-commit~ job is setup on CI to enforce consistent styles, so it is best to

set it up locally as well (using [[https://pypa.github.io/pipx][pipx]] for isolation):

#+begin_src sh

# Run before commiting

pipx run pre-commit run --all-files

# Or install the git hook to enforce this

pipx run pre-commit install

#+end_src

* License

MIT.