diff --git a/README.md b/README.md index 4c0953c..6253c16 100644 --- a/README.md +++ b/README.md @@ -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 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 using a package manager](#installation-using-a-package-manager) - * [Conda](#conda) - * [Spack](#spack) - * [Guix](#guix) - * [Debian/Ubuntu](#debianubuntu) - * [Installation from source](#installation-from-source) - * [Minimal requirements (for users):](#minimal-requirements-for-users) - * [Recommended: Installation from the release tarball](#recommended-installation-from-the-release-tarball) - * [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) - * [Using CMake instead of Autotools](#using-cmake-instead-of-autotools) + * [Installation using a package manager](#installation-using-a-package-manager) + * [Conda](#conda) + * [Spack](#spack) + * [Guix](#guix) + * [Debian/Ubuntu](#debianubuntu) + * [Installation from source](#installation-from-source) + * [Minimal requirements (for users):](#minimal-requirements-for-users) + * [Recommended: Installation from the release tarball](#recommended-installation-from-the-release-tarball) + * [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) + * [Using CMake instead of Autotools](#using-cmake-instead-of-autotools) * [Using TREXIO](#using-trexio) - * [Naming convention](#naming-convention) - * [Tutorial](#tutorial) - * [Documentation](#documentation) - * [Linking to your program](#linking-to-your-program) - * [Distributing TREXIO with your code](#distributing-trexio-with-your-code) + * [Naming convention](#naming-convention) + * [Tutorial](#tutorial) + * [Documentation](#documentation) + * [Linking to your program](#linking-to-your-program) + * [Distributing TREXIO with your code](#distributing-trexio-with-your-code) * [APIs for other languages](#apis-for-other-languages) - * [Python](#python) - * [Rust](#rust) - * [OCaml](#ocaml) + * [Python](#python) + * [Rust](#rust) + * [OCaml](#ocaml) * [Citation](#citation) - * [Miscellaneous](#miscellaneous) + * [Miscellaneous](#miscellaneous) ## Installation @@ -110,7 +128,7 @@ sudo apt-get update && sudo apt-get install libtrexio-dev 3. `cd trexio-` 4. `./configure` 5. ```make -j 4 ``` -6. ```make -j 4 check``` +6. ```make -j $(nproc) check``` 7. `sudo make install` In environments where `sudo` access is unavailable, a common workaround for @@ -155,7 +173,7 @@ Additional requirements: 3. `./autogen.sh` 4. `./configure` 5. ```make -j 4``` -6. ```make -j 4 check``` +6. ```make -j $(nproc) check``` 7. `sudo make install` #### Using CMake instead of Autotools @@ -166,7 +184,7 @@ The aforementioned instructions rely on [Autotools](https://www.gnu.org/software 1. `cmake -S. -Bbuild` 2. `cd build` 3. ```make -j 4``` -4. ```ctest -j 4``` +4. ```ctest -j $(nproc)``` 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.