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Add codes supporting TREXIO (#171)

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* [skip ci] Add codes supporting TREXIO -> review needed

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@ -15,30 +15,48 @@ which enables fast read and write operations. It is compatible with a variety
of platforms and has interfaces for the Fortran, Python, OCaml and Rust of platforms and has interfaces for the Fortran, Python, OCaml and Rust
programming languages. programming languages.
Below is the list of codes that adopted TREXIO for reading and/or writing
single- and/or multi-reference wave functions:
| Software | Single-reference | Multi-reference |
| ------------------------------------------------------------------------------ | ---------------- | --------------- |
| [Quantum Package](https://github.com/QuantumPackage/qp2) | Write/Read | Write/Read |
| [PySCF](https://github.com/pyscf/pyscf) | Write/Read | Write/Read |
| [FHI-aims](https://fhi-aims.org/) | Write | --- |
| [CP2K](https://github.com/cp2k/cp2k) | Write | --- |
| [CHAMP](https://github.com/filippi-claudia/champ) | Read | Read |
| [GammCor](https://github.com/pernalk/GAMMCOR) | Read | Read |
| [ipie](https://github.com/JoonhoLee-Group/ipie) | Read | Read |
| [TurboRVB](https://github.com/sissaschool/turborvb) | Read | --- |
| [Spicy](https://gitlab.com/theoretical-chemistry-jena/quantum-chemistry/Spicy) | Read | --- |
| [QMC=Chem](https://github.com/TREX-CoE/qmcchem2) | Read | --- |
| [QMCkl](https://github.com/TREX-CoE/qmckl) | Read | --- |
* [Installation](#installation) * [Installation](#installation)
* [Installation using a package manager](#installation-using-a-package-manager) * [Installation using a package manager](#installation-using-a-package-manager)
* [Conda](#conda) * [Conda](#conda)
* [Spack](#spack) * [Spack](#spack)
* [Guix](#guix) * [Guix](#guix)
* [Debian/Ubuntu](#debianubuntu) * [Debian/Ubuntu](#debianubuntu)
* [Installation from source](#installation-from-source) * [Installation from source](#installation-from-source)
* [Minimal requirements (for users):](#minimal-requirements-for-users) * [Minimal requirements (for users):](#minimal-requirements-for-users)
* [Recommended: Installation from the release tarball](#recommended-installation-from-the-release-tarball) * [Recommended: Installation from the release tarball](#recommended-installation-from-the-release-tarball)
* [Compilation without the HDF5 library](#compilation-without-the-hdf5-library) * [Compilation without the HDF5 library](#compilation-without-the-hdf5-library)
* [For TREXIO developers: from the GitHub repo clone](#for-trexio-developers-from-the-github-repo-clone) * [For TREXIO developers: from the GitHub repo clone](#for-trexio-developers-from-the-github-repo-clone)
* [Using CMake instead of Autotools](#using-cmake-instead-of-autotools) * [Using CMake instead of Autotools](#using-cmake-instead-of-autotools)
* [Using TREXIO](#using-trexio) * [Using TREXIO](#using-trexio)
* [Naming convention](#naming-convention) * [Naming convention](#naming-convention)
* [Tutorial](#tutorial) * [Tutorial](#tutorial)
* [Documentation](#documentation) * [Documentation](#documentation)
* [Linking to your program](#linking-to-your-program) * [Linking to your program](#linking-to-your-program)
* [Distributing TREXIO with your code](#distributing-trexio-with-your-code) * [Distributing TREXIO with your code](#distributing-trexio-with-your-code)
* [APIs for other languages](#apis-for-other-languages) * [APIs for other languages](#apis-for-other-languages)
* [Python](#python) * [Python](#python)
* [Rust](#rust) * [Rust](#rust)
* [OCaml](#ocaml) * [OCaml](#ocaml)
* [Citation](#citation) * [Citation](#citation)
* [Miscellaneous](#miscellaneous) * [Miscellaneous](#miscellaneous)
## Installation ## Installation
@ -110,7 +128,7 @@ sudo apt-get update && sudo apt-get install libtrexio-dev
3. `cd trexio-<version>` 3. `cd trexio-<version>`
4. `./configure` 4. `./configure`
5. ```make -j 4 ``` 5. ```make -j 4 ```
6. ```make -j 4 check``` 6. ```make -j $(nproc) check```
7. `sudo make install` 7. `sudo make install`
In environments where `sudo` access is unavailable, a common workaround for In environments where `sudo` access is unavailable, a common workaround for
@ -155,7 +173,7 @@ Additional requirements:
3. `./autogen.sh` 3. `./autogen.sh`
4. `./configure` 4. `./configure`
5. ```make -j 4``` 5. ```make -j 4```
6. ```make -j 4 check``` 6. ```make -j $(nproc) check```
7. `sudo make install` 7. `sudo make install`
#### Using CMake instead of Autotools #### Using CMake instead of Autotools
@ -166,7 +184,7 @@ The aforementioned instructions rely on [Autotools](https://www.gnu.org/software
1. `cmake -S. -Bbuild` 1. `cmake -S. -Bbuild`
2. `cd build` 2. `cd build`
3. ```make -j 4``` 3. ```make -j 4```
4. ```ctest -j 4``` 4. ```ctest -j $(nproc)```
5. `sudo make install` 5. `sudo make install`
**Note**: on systems with no `sudo` access, one can add `-DCMAKE_INSTALL_PREFIX=build` as an argument to the `cmake` command so that `make install/uninstall` can be run without `sudo` privileges. **Note**: on systems with no `sudo` access, one can add `-DCMAKE_INSTALL_PREFIX=build` as an argument to the `cmake` command so that `make install/uninstall` can be run without `sudo` privileges.