I have an output file from quantum espresso and I would like to open it using Avogadro version (1.100.0). I’ve installed this version but the problem is that whenever I’m trying the output file which I’ve got from quantum espresso, I’m getting this message (below). Knowing that it opened in the oldest version. The extension of the file is .out which is one of the supported ones by Avogadro. Can you please help me fix this to be able to open the file. Also, what should I do if I want to open an input file for example which is also used for quantum espresso?
Also just wanted to point out that .out is a generic file extension that could represent output from many different quantum chemistry programs, so though the file picker lists it as a “supported” file format, it doesn’t necessarily mean that Avogadro supports the output format of a given specific program.
It sounds like Avogadro does indeed support Quantum Espresso, but not every program that produces a .out file is supported.
Thank you very much! I’ll try the nightly build. The point is that my friend have tried the same version on his laptop using the same .out file from quantum espresso and it opened with him. That’s why I’m wondering also.
I was having another question please in my previous comment: how can I open an input file which is written for quantum espresso using Avogadro 1.100 or the nightly build? usually the extension is .in but I didn’t see that Avogadro support .in so what should I do?
In general, we don’t support reading input files. If someone wants to write a parser, great. But I’ve seen far too much variation to be able to parse even specific formats (e.g., Quantum Espresso here) much less a generic input file parser.
You can certainly copy / paste coordinates, etc into the Cartesian editor in a variety of formats.
Thank you! So if I only copy and paste the coordinates and the lattice parameters from my script to avogadro, will that gives me the corresponding accurate and the correct structure? So Avogadro doesn’t need any other information than the atomic positions and the lattice parameters to accurately and correctly represent the corresponding structure. Is that true?
Thank you. I’m just wondering: how the same .out file which I’ve mentioned in my first question, opened successfully using Avogadro 1.100.0 but when it’s installed on my friend laptop! Any idea?
