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Update docs on the HDF5 dataset naming issue

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q-posev 2022-03-11 13:53:11 +01:00
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@ -181,7 +181,11 @@ ECP that replaces the core electrons.
*Note for developers*: avoid having variables with similar prefix in their name. *Note for developers*: avoid having variables with similar prefix in their name.
HDF5 back end might cause issues due to the way ~find_dataset~ function works. HDF5 back end might cause issues due to the way ~find_dataset~ function works.
For example, in the ECP group we use ~max_ang_mom~ and not ~ang_mom_max~. For example, in the ECP group we use ~max_ang_mom~ and not ~ang_mom_max~.
The latter causes issues when written before ~ang_mom~ in the TREXIO file. The latter causes issues when written before the ~ang_mom~ array in the TREXIO file.
*Update*: in fact, the aforementioned issue has only been observed when using HDF5 version 1.10.4
installed via ~apt-get~. Installing the same version from the ~conda-forge~ channel and running it in
an isolated ~conda~ environment works just fine. Thus, it seems to be a bug in the ~apt~-provided package.
If you encounter the aforementioned issue, please report it to our [[https://github.com/TREX-CoE/trexio/issues][issue tracker on GitHub]].
#+CALL: json(data=ecp, title="ecp") #+CALL: json(data=ecp, title="ecp")