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Documentation (citation)
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@ -180,8 +180,7 @@ In order to install the Python API with the latest changes, follow the developer
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make python-install
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```
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**Note: this implies that both HDF5 and SWIG are installed and available.
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At the moment, it is not possible to configure the Python API without HDF5 library.**
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**Note: this implies that both SWIG is installed and available.
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We rely on the `pytest` package for unit testing. It can be installed via `pip install pytest`. To test the installation, run
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@ -21,17 +21,17 @@ variety of platforms and has interfaces for Fortran, Python, and OCaml.
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If you use TREXIO, please cite this article published in the [[https://doi.org/10.1063/5.0148161][Journal of Chemical Physics]]:
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#+begin_src latex
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@article{posenitskiy_2023,
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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},
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title = {{TREXIO: A file format and library for quantum chemistry}},
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journal = {J. Chem. Phys.},
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volume = {158},
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number = {17},
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year = {2023},
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month = may,
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issn = {0021-9606},
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publisher = {AIP Publishing},
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doi = {10.1063/5.0148161}
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@article{trexio_2023,
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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},
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title = {{TREXIO: A file format and library for quantum chemistry}},
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journal = {J. Chem. Phys.},
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volume = {158},
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number = {17},
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year = {2023},
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month = may,
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issn = {0021-9606},
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publisher = {AIP Publishing},
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doi = {10.1063/5.0148161}
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}
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#+end_src
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If you don't have access to the journal, you can access the manuscript on
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