TREX/trexio
1
0
Fork 0
mirror of https://github.com/TREX-CoE/trexio.git synced 2024-08-24 22:21:43 +02:00
Code Issues Projects Releases Wiki Activity

better README

Browse Source
This commit is contained in:
q-posev 2021-09-14 09:48:55 +02:00
parent 71f4006987
commit 8917cb747b
2 changed files with 12 additions and 7 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

15
README.md
View File

@ -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.

4
python/README.md
View File

@ -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.