Evgeny Posenitskiy
Evgeny Posenitskiy
Glad to hear that we are right on time :-) The error handling is something central for us too as we aimed to make trexio user-friendly. Btw, if you notice...
This will be particularly interesting for the Quantum Monte-Carlo users of TREXIO since some of them use TREXIO files as an input (the format was initiated within the QMC community).
Hi @JonathonMisiewicz > Can TREXIO be extended to support other C++ types, such as complex or double? `double` type is fully supported (it is the default for floats or can...
The Psi4 user /developer can choose the name of the `trexio` file. It is the first argument of the `trexio_open` function (in C/Fortran) or `trexio.File` class constructor (in Python). So...
Now I see, thanks. No, this is not possible with the current version of trexio which is tightly coupled to the corresponding format defined in `trex.json`. There is no way...
@JonathonMisiewicz @scemama I finally got some time for the proof-of-concept implementation of generic I/O in TREXIO. Only numerical (int/float) arrays for now and only for the HDF5 back end, but...
Thanks for looking into this. I can help too, but might need some initial pointers to the possible sources of errors as I am not yet familiar with the QCEngine...
OK, a brief update on my side: - to fix `optking`: I had to add add `extras={"psiapi": True}` to `QCInputSpecification` object. This looks hacky and I assume that the `optking`...
Cool, thank you too!
Q1 2024: https://github.com/github/roadmap/issues/819