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better README
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README.md
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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)
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![GitHub release (latest by date)](https://img.shields.io/github/v/release/TREX-CoE/trexio)
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[![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/TREX-CoE/trexio-tutorials/HEAD)
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TREX library for efficient I/O.
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@ -57,7 +56,8 @@ The primary TREXIO API is composed of the following functions:
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- `trexio_has_[group]_[variable]`
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- `trexio_close`
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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).
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where `[group]` and `[variable]` substitutions correspond to the contents of the `trex.json` configuration file
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(for more details, see the corresponding [documentation](https://trex-coe.github.io/trexio/trex.html) page).
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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.
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Note: the `[variable]` names have to be unique only within the corresponding parent `[group]`.
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@ -67,7 +67,8 @@ These quantities can be accessed using the corresponding `trexio_[has|read|write
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## Python API
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For more details regarding the installation and usage of the TREXIO Python API, see [this page](python/README.md).
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For more details regarding the installation and usage of the TREXIO Python API,
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see [this page](python/README.md).
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## Tutorial
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@ -76,6 +77,9 @@ TREXIO tutorials in Jupyter notebook format can be found in the
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[corresponding GitHub repository](https://github.com/TREX-CoE/trexio-tutorials)
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or on [Binder](https://mybinder.org/v2/gh/TREX-CoE/trexio-tutorials/HEAD).
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For example, the tutorial covering TREXIO basics using benzene molecule as an example can be viewed and executed online by clicking on this badge:
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[![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/TREX-CoE/trexio-tutorials/HEAD?filepath=notebooks%2Ftutorial_benzene.ipynb)
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## Technical documentation
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@ -84,8 +88,9 @@ or on [Binder](https://mybinder.org/v2/gh/TREX-CoE/trexio-tutorials/HEAD).
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### Miscellaneous
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Note: The code should be compliant with the C99 [CERT C coding
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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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Note: The code should be compliant with the C99
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[CERT C coding standard](https://resources.sei.cmu.edu/downloads/secure-coding/assets/sei-cert-c-coding-standard-2016-v01.pdf).
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This can be checked with the `cppcheck` tool.
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[![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/TREX-CoE/trexio-tutorials/HEAD)
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# TREXIO Python API
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[![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/TREX-CoE/trexio-tutorials/HEAD)
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TREXIO provides a Python API, which enables interactive calls to the library.
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It facilitates the development of interfaces between different codes and
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can be used to convert data from one input/output file format into another.
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