TREX/trexio
1
0
Fork 0
mirror of https://github.com/TREX-CoE/trexio.git synced 2024-11-03 20:54:07 +01:00
Code Issues Projects Releases Wiki Activity

Documentation (citation)

Browse Source
This commit is contained in:
Anthony Scemama 2023-09-15 16:28:51 +02:00
commit 9fc4b1306b
2 changed files with 12 additions and 13 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

3
README.md
View File

@ -180,8 +180,7 @@ In order to install the Python API with the latest changes, follow the developer
make python-install
```
**Note: this implies that both HDF5 and SWIG are installed and available.
At the moment, it is not possible to configure the Python API without HDF5 library.**
**Note: this implies that both SWIG is installed and available.
We rely on the `pytest` package for unit testing. It can be installed via `pip install pytest`. To test the installation, run

22
src/README.org
View File

@ -21,17 +21,17 @@ variety of platforms and has interfaces for Fortran, Python, and OCaml.
If you use TREXIO, please cite this article published in the [[https://doi.org/10.1063/5.0148161][Journal of Chemical Physics]]:
#+begin_src latex
@article{posenitskiy_2023,
author = {Posenitskiy, Evgeny and Chilkuri, Vijay Gopal and Ammar, Abdallah and Hapka, Micha{\l} and Pernal, Katarzyna and Shinde, Ravindra and Landinez Borda, Edgar Josu{\'{e}} and Filippi, Claudia and Nakano, Kosuke and Kohul{\'{a}}k, Otto and Sorella, Sandro and de Oliveira Castro, Pablo and Jalby, William and R{\'{\i}}os, Pablo L{\'{o}}pez and Alavi, Ali and Scemama, Anthony},
title = {{TREXIO: A file format and library for quantum chemistry}},
journal = {J. Chem. Phys.},
volume = {158},
number = {17},
year = {2023},
month = may,
issn = {0021-9606},
publisher = {AIP Publishing},
doi = {10.1063/5.0148161}
@article{trexio_2023,
author = {Posenitskiy, Evgeny and Chilkuri, Vijay Gopal and Ammar, Abdallah and Hapka, Micha{\l} and Pernal, Katarzyna and Shinde, Ravindra and Landinez Borda, Edgar Josu{\'{e}} and Filippi, Claudia and Nakano, Kosuke and Kohul{\'{a}}k, Otto and Sorella, Sandro and de Oliveira Castro, Pablo and Jalby, William and R{\'{\i}}os, Pablo L{\'{o}}pez and Alavi, Ali and Scemama, Anthony},
title = {{TREXIO: A file format and library for quantum chemistry}},
journal = {J. Chem. Phys.},
volume = {158},
number = {17},
year = {2023},
month = may,
issn = {0021-9606},
publisher = {AIP Publishing},
doi = {10.1063/5.0148161}
}
#+end_src
If you don't have access to the journal, you can access the manuscript on