diff --git a/trex.org b/trex.org index 61233c9..4c03d41 100644 --- a/trex.org +++ b/trex.org @@ -181,7 +181,11 @@ ECP that replaces the core electrons. *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. 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")