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@ -37,6 +37,8 @@ TREX library for efficient I/O.
- Emacs (>= 26.0) - Emacs (>= 26.0)
- SWIG (>= 4.0) [required for the Python API] - SWIG (>= 4.0) [required for the Python API]
**Note:** The source code is auto-generated from the Emacs org-mode (`.org`) files following the literate programming approach. This is why the `src` directory is initially empty.
## Installation procedure from the GitHub repo clone (for developers): ## Installation procedure from the GitHub repo clone (for developers):
1. `git clone https://github.com/TREX-CoE/trexio.git` 1. `git clone https://github.com/TREX-CoE/trexio.git`
@ -83,13 +85,10 @@ The official releases of TREXIO `>=2.0.0` can be installed using the
[GNU Guix](https://guix.gnu.org) functional package manager. [GNU Guix](https://guix.gnu.org) functional package manager.
The [trexio.scm](https://github.com/TREX-CoE/trexio/blob/master/tools/trexio.scm) The [trexio.scm](https://github.com/TREX-CoE/trexio/blob/master/tools/trexio.scm)
Schema file contains the manifest specification for the `trexio` package. Schema file contains the manifest specification for the `trexio` package.
It can be installed within the selected `$GUIX_PROFILE` as follows: It can be installed as follows:
``` ```
guix package \ guix package --cores=<n_cores> --install-from-file=trexio.scm
--profile=$GUIX_PROFILE \
--cores=<n_cores> \
--install-from-file=trexio.scm
``` ```
## Installation procedure for Spack users ## Installation procedure for Spack users
@ -104,6 +103,18 @@ It can be installed as follows
spack install --jobs <n_cores> trexio spack install --jobs <n_cores> trexio
``` ```
## Installation procedure for Debian/Ubuntu users
The official release of TREXIO `2.2.0` is available as a Debian (`.deb`) package thanks to the [Debichem Team](https://wiki.debian.org/Debichem).
The source code is hosted [here](https://salsa.debian.org/debichem-team/libtrexio) and
the pre-built binary files are available via the [Debian package registry](https://packages.debian.org/bookworm/libtrexio-dev).
TREXIO is also available on [Ubuntu 23.04 (Lunar Lobster)](https://packages.ubuntu.com/lunar/libtrexio-dev) and newer and can be installed as follows:
```
sudo apt-get update && sudo apt-get install libtrexio-dev
```
## Compilation without the HDF5 library ## Compilation without the HDF5 library
By default, the configuration step proceeds to search for the [HDF5 library](https://portal.hdfgroup.org/display/HDF5/HDF5). By default, the configuration step proceeds to search for the [HDF5 library](https://portal.hdfgroup.org/display/HDF5/HDF5).