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README.md
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[![build](https://github.com/TREX-CoE/trexio/actions/workflows/actions.yml/badge.svg)](https://github.com/TREX-CoE/trexio/actions/workflows/actions.yml) [![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) ![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. 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_has_[group]_[variable]`
- `trexio_close` - `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. 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]`. Note: the `[variable]` names have to be unique only within the corresponding parent `[group]`.
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## Python API ## 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 ## 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) [corresponding GitHub repository](https://github.com/TREX-CoE/trexio-tutorials)
or on [Binder](https://mybinder.org/v2/gh/TREX-CoE/trexio-tutorials/HEAD). 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 ## Technical documentation
@ -84,8 +88,9 @@ or on [Binder](https://mybinder.org/v2/gh/TREX-CoE/trexio-tutorials/HEAD).
### Miscellaneous ### Miscellaneous
Note: The code should be compliant with the C99 [CERT C coding Note: The code should be compliant with the C99
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. [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.

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python/README.md
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[![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/TREX-CoE/trexio-tutorials/HEAD)
# TREXIO Python API # 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. TREXIO provides a Python API, which enables interactive calls to the library.
It facilitates the development of interfaces between different codes and It facilitates the development of interfaces between different codes and
can be used to convert data from one input/output file format into another. can be used to convert data from one input/output file format into another.