TREX/trexio
1
0
Fork 0
mirror of https://github.com/TREX-CoE/trexio.git synced 2024-12-22 20:35:44 +01:00
Code Issues Projects Releases Wiki Activity

Add codes supporting TREXIO (#171)

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

* [skip ci] Update README.md

* [skip ci] Include Anthony's comments

* [skip ci] Remove integrals to avoid confusion
This commit is contained in:
Evgeny Posenitskiy 2024-12-04 16:48:29 +01:00 committed by GitHub
parent a7c92b6903
commit 3d76eab5dd
No known key found for this signature in database
GPG Key ID: B5690EEEBB952194
1 changed files with 41 additions and 23 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

64
README.md
View File

@ -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-<version>`
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.