diff --git a/README.md b/README.md index 39aacac..4073fd8 100644 --- a/README.md +++ b/README.md @@ -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 diff --git a/src/README.org b/src/README.org index f6fae60..62b516c 100644 --- a/src/README.org +++ b/src/README.org @@ -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