From 8917cb747b2b18db1e99c2e0896cd1038bba1dab Mon Sep 17 00:00:00 2001 From: q-posev Date: Tue, 14 Sep 2021 09:48:55 +0200 Subject: [PATCH] better README --- README.md | 15 ++++++++++----- python/README.md | 4 ++-- 2 files changed, 12 insertions(+), 7 deletions(-) diff --git a/README.md b/README.md index e907abe..9171859 100644 --- a/README.md +++ b/README.md @@ -3,7 +3,6 @@ [![build](https://github.com/TREX-CoE/trexio/actions/workflows/actions.yml/badge.svg)](https://github.com/TREX-CoE/trexio/actions/workflows/actions.yml) ![GitHub release (latest by date)](https://img.shields.io/github/v/release/TREX-CoE/trexio) -[![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/TREX-CoE/trexio-tutorials/HEAD) TREX library for efficient I/O. @@ -57,7 +56,8 @@ The primary TREXIO API is composed of the following functions: - `trexio_has_[group]_[variable]` - `trexio_close` -where `[group]` and `[variable]` substitutions correspond to the contents of the `trex.json` configuration file (for more details, see the corresponding [documentation](https://trex-coe.github.io/trexio/trex.html) page). +where `[group]` and `[variable]` substitutions correspond to the contents of the `trex.json` configuration file +(for more details, see the corresponding [documentation](https://trex-coe.github.io/trexio/trex.html) page). For example, consider the `coord` variable (array), which belongs to the `nucleus` group. The TREXIO user can write or read it using `trexio_write_nucleus_coord` or `trexio_read_nucleus_coord` functions, respectively. Note: the `[variable]` names have to be unique only within the corresponding parent `[group]`. @@ -67,7 +67,8 @@ These quantities can be accessed using the corresponding `trexio_[has|read|write ## Python API -For more details regarding the installation and usage of the TREXIO Python API, see [this page](python/README.md). +For more details regarding the installation and usage of the TREXIO Python API, +see [this page](python/README.md). ## Tutorial @@ -76,6 +77,9 @@ TREXIO tutorials in Jupyter notebook format can be found in the [corresponding GitHub repository](https://github.com/TREX-CoE/trexio-tutorials) or on [Binder](https://mybinder.org/v2/gh/TREX-CoE/trexio-tutorials/HEAD). +For example, the tutorial covering TREXIO basics using benzene molecule as an example can be viewed and executed online by clicking on this badge: +[![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/TREX-CoE/trexio-tutorials/HEAD?filepath=notebooks%2Ftutorial_benzene.ipynb) + ## Technical documentation @@ -84,8 +88,9 @@ or on [Binder](https://mybinder.org/v2/gh/TREX-CoE/trexio-tutorials/HEAD). ### Miscellaneous -Note: The code should be compliant with the C99 [CERT C coding -standard](https://resources.sei.cmu.edu/downloads/secure-coding/assets/sei-cert-c-coding-standard-2016-v01.pdf). This can be checked with the `cppcheck` tool. +Note: The code should be compliant with the C99 +[CERT C coding standard](https://resources.sei.cmu.edu/downloads/secure-coding/assets/sei-cert-c-coding-standard-2016-v01.pdf). +This can be checked with the `cppcheck` tool. diff --git a/python/README.md b/python/README.md index 23bcc09..b3e3b06 100644 --- a/python/README.md +++ b/python/README.md @@ -1,8 +1,8 @@ -[![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/TREX-CoE/trexio-tutorials/HEAD) - # TREXIO Python API +[![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/TREX-CoE/trexio-tutorials/HEAD) + TREXIO provides a Python API, which enables interactive calls to the library. It facilitates the development of interfaces between different codes and can be used to convert data from one input/output file format into another.